0s autopkgtest [02:30:13]: starting date and time: 2025-11-14 02:30:13+0000 0s autopkgtest [02:30:13]: git checkout: 508d4a25 a-v-ssh wait_for_ssh: demote "ssh connection failed" to a debug message 0s autopkgtest [02:30:13]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.y4aq4mh6/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,localhost,localdomain,internal,login.ubuntu.com,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed=src:numpy --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:2.3.4+ds-3ubuntu1 -- lxd -r lxd-armhf-10.145.243.210 lxd-armhf-10.145.243.210:autopkgtest/ubuntu/resolute/armhf 26s autopkgtest [02:30:39]: testbed dpkg architecture: armhf 28s autopkgtest [02:30:41]: testbed apt version: 3.1.11 32s autopkgtest [02:30:45]: @@@@@@@@@@@@@@@@@@@@ test bed setup 34s autopkgtest [02:30:47]: testbed release detected to be: None 42s autopkgtest [02:30:55]: updating testbed package index (apt update) 44s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 44s Get:2 http://ftpmaster.internal/ubuntu resolute InRelease [87.8 kB] 44s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 44s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 44s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 44s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [765 kB] 44s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [81.6 kB] 44s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 44s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf Packages [137 kB] 44s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted armhf Packages [940 B] 44s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe armhf Packages [400 kB] 44s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse armhf Packages [9140 B] 44s Get:13 http://ftpmaster.internal/ubuntu resolute/universe Sources [21.3 MB] 46s Get:14 http://ftpmaster.internal/ubuntu resolute/main Sources [1416 kB] 46s Get:15 http://ftpmaster.internal/ubuntu resolute/multiverse Sources [312 kB] 46s Get:16 http://ftpmaster.internal/ubuntu resolute/main armhf Packages [1369 kB] 46s Get:17 http://ftpmaster.internal/ubuntu resolute/universe armhf Packages [14.9 MB] 47s Get:18 http://ftpmaster.internal/ubuntu resolute/multiverse armhf Packages [184 kB] 50s Fetched 41.1 MB in 6s (6446 kB/s) 51s Reading package lists... 57s autopkgtest [02:31:10]: upgrading testbed (apt dist-upgrade and autopurge) 59s Reading package lists... 59s Building dependency tree... 59s Reading state information... 60s Calculating upgrade... 60s The following packages will be upgraded: 60s 3cpio cron cron-daemon-common fwupd libcap2 libcap2-bin libfwupd3 libpam-cap 60s liburcu8t64 libxml2-16 lto-disabled-list 61s 11 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 61s Need to get 2723 kB of archives. 61s After this operation, 0 B of additional disk space will be used. 61s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf cron armhf 3.0pl1-200ubuntu1 [85.3 kB] 61s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libcap2 armhf 1:2.75-10ubuntu1 [26.9 kB] 61s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libpam-cap armhf 1:2.75-10ubuntu1 [11.8 kB] 61s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf libcap2-bin armhf 1:2.75-10ubuntu1 [31.8 kB] 61s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf libxml2-16 armhf 2.15.1+dfsg-0.3 [515 kB] 61s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf cron-daemon-common all 3.0pl1-200ubuntu1 [15.7 kB] 61s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf liburcu8t64 armhf 0.15.5-1 [58.2 kB] 61s Get:8 http://ftpmaster.internal/ubuntu resolute/main armhf 3cpio armhf 0.12.0-1ubuntu1 [280 kB] 61s Get:9 http://ftpmaster.internal/ubuntu resolute/main armhf fwupd armhf 2.0.17-6 [1557 kB] 61s Get:10 http://ftpmaster.internal/ubuntu resolute/main armhf libfwupd3 armhf 2.0.17-6 [129 kB] 61s Get:11 http://ftpmaster.internal/ubuntu resolute/main armhf lto-disabled-list all 72 [12.4 kB] 62s Fetched 2723 kB in 1s (3574 kB/s) 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 65904 files and directories currently installed.) 62s Preparing to unpack .../cron_3.0pl1-200ubuntu1_armhf.deb ... 62s Unpacking cron (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 62s Preparing to unpack .../libcap2_1%3a2.75-10ubuntu1_armhf.deb ... 62s Unpacking libcap2:armhf (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 62s Setting up libcap2:armhf (1:2.75-10ubuntu1) ... 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 65904 files and directories currently installed.) 62s Preparing to unpack .../0-libpam-cap_1%3a2.75-10ubuntu1_armhf.deb ... 62s Unpacking libpam-cap:armhf (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 62s Preparing to unpack .../1-libcap2-bin_1%3a2.75-10ubuntu1_armhf.deb ... 62s Unpacking libcap2-bin (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 62s Preparing to unpack .../2-libxml2-16_2.15.1+dfsg-0.3_armhf.deb ... 62s Unpacking libxml2-16:armhf (2.15.1+dfsg-0.3) over (2.14.5+dfsg-0.2build1) ... 62s Preparing to unpack .../3-cron-daemon-common_3.0pl1-200ubuntu1_all.deb ... 62s Unpacking cron-daemon-common (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 62s Preparing to unpack .../4-liburcu8t64_0.15.5-1_armhf.deb ... 62s Unpacking liburcu8t64:armhf (0.15.5-1) over (0.15.4-1) ... 62s Preparing to unpack .../5-3cpio_0.12.0-1ubuntu1_armhf.deb ... 62s Unpacking 3cpio (0.12.0-1ubuntu1) over (0.11.0-2ubuntu2) ... 62s Preparing to unpack .../6-fwupd_2.0.17-6_armhf.deb ... 63s Unpacking fwupd (2.0.17-6) over (2.0.17-2) ... 63s Preparing to unpack .../7-libfwupd3_2.0.17-6_armhf.deb ... 63s Unpacking libfwupd3:armhf (2.0.17-6) over (2.0.17-2) ... 63s Preparing to unpack .../8-lto-disabled-list_72_all.deb ... 63s Unpacking lto-disabled-list (72) over (71) ... 63s Setting up liburcu8t64:armhf (0.15.5-1) ... 63s Setting up 3cpio (0.12.0-1ubuntu1) ... 63s Setting up lto-disabled-list (72) ... 63s Setting up libxml2-16:armhf (2.15.1+dfsg-0.3) ... 63s Setting up libfwupd3:armhf (2.0.17-6) ... 63s Setting up libcap2-bin (1:2.75-10ubuntu1) ... 63s Setting up libpam-cap:armhf (1:2.75-10ubuntu1) ... 63s Setting up fwupd (2.0.17-6) ... 64s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 64s fwupd.service is a disabled or a static unit not running, not starting it. 64s Setting up cron-daemon-common (3.0pl1-200ubuntu1) ... 64s Setting up cron (3.0pl1-200ubuntu1) ... 64s Processing triggers for dbus (1.16.2-2ubuntu2) ... 64s Processing triggers for libc-bin (2.42-2ubuntu2) ... 65s Processing triggers for man-db (2.13.1-1) ... 68s Reading package lists... 68s Building dependency tree... 68s Reading state information... 68s Solving dependencies... 69s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 71s autopkgtest [02:31:24]: rebooting testbed after setup commands that affected boot 119s autopkgtest [02:32:12]: testbed running kernel: Linux 6.8.0-86-generic #87~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 29 09:26:46 UTC 2 147s autopkgtest [02:32:40]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 176s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 176s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 176s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 177s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 177s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 177s gpgv: Can't check signature: No public key 177s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 177s autopkgtest [02:33:10]: testing package chemps2 version 1.8.12-4 179s autopkgtest [02:33:12]: build not needed 186s autopkgtest [02:33:19]: test libtest: preparing testbed 188s Reading package lists... 189s Building dependency tree... 189s Reading state information... 189s Solving dependencies... 190s The following NEW packages will be installed: 190s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-arm-linux-gnueabihf 190s cpp-arm-linux-gnueabihf g++ g++-15 g++-15-arm-linux-gnueabihf 190s g++-arm-linux-gnueabihf gcc gcc-15 gcc-15-arm-linux-gnueabihf 190s gcc-arm-linux-gnueabihf hdf5-helpers krb5-multidev libaec-dev libaec0 190s libasan8 libblas3 libbrotli-dev libc-dev-bin libc6-dev libcc1-0 190s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev 190s libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl 190s libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev libgomp1 190s libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 190s libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev 190s libisl23 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 191s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 191s liblapack3 libldap-dev libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 191s libpsl-dev librhash1 librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev 191s libsz2 libtasn1-6-dev libubsan1 libunbound8 libzstd-dev linux-libc-dev 191s nettle-dev pkgconf pkgconf-bin python3-all python3-chemps2 python3-numpy 191s python3-numpy-dev rpcsvc-proto zlib1g-dev 191s 0 upgraded, 86 newly installed, 0 to remove and 0 not upgraded. 191s Need to get 85.5 MB of archives. 191s After this operation, 270 MB of additional disk space will be used. 191s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-numpy-dev armhf 1:2.3.4+ds-3ubuntu1 [140 kB] 191s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libblas3 armhf 3.12.1-7 [133 kB] 191s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libgfortran5 armhf 15.2.0-7ubuntu1 [334 kB] 191s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf liblapack3 armhf 3.12.1-7 [2091 kB] 192s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-numpy armhf 1:2.3.4+ds-3ubuntu1 [4726 kB] 193s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf libgomp1 armhf 15.2.0-7ubuntu1 [129 kB] 193s Get:7 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec0 armhf 1.1.4-2 [21.1 kB] 193s Get:8 http://ftpmaster.internal/ubuntu resolute/universe armhf libsz2 armhf 1.1.4-2 [5322 B] 193s Get:9 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-310 armhf 1.14.5+repack-4 [1422 kB] 194s Get:10 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-3t64 armhf 1.8.12-4 [467 kB] 194s Get:11 http://ftpmaster.internal/ubuntu resolute/universe armhf chemps2 armhf 1.8.12-4 [26.2 kB] 194s Get:12 http://ftpmaster.internal/ubuntu resolute/main armhf cmake-data all 3.31.6-2ubuntu6 [2295 kB] 195s Get:13 http://ftpmaster.internal/ubuntu resolute/main armhf libjsoncpp26 armhf 1.9.6-4 [73.9 kB] 195s Get:14 http://ftpmaster.internal/ubuntu resolute/main armhf librhash1 armhf 1.4.6-1 [146 kB] 195s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf cmake armhf 3.31.6-2ubuntu6 [6838 kB] 196s Get:16 http://ftpmaster.internal/ubuntu resolute/main armhf libisl23 armhf 0.27-1 [546 kB] 197s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf libmpc3 armhf 1.3.1-2 [47.0 kB] 197s Get:18 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [10.1 MB] 198s Get:19 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15 armhf 15.2.0-7ubuntu1 [1030 B] 198s Get:20 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [5756 B] 198s Get:21 http://ftpmaster.internal/ubuntu resolute/main armhf cpp armhf 4:15.2.0-4ubuntu1 [22.4 kB] 198s Get:22 http://ftpmaster.internal/ubuntu resolute/main armhf libcc1-0 armhf 15.2.0-7ubuntu1 [43.5 kB] 198s Get:23 http://ftpmaster.internal/ubuntu resolute/main armhf libasan8 armhf 15.2.0-7ubuntu1 [2950 kB] 199s Get:24 http://ftpmaster.internal/ubuntu resolute/main armhf libubsan1 armhf 15.2.0-7ubuntu1 [1187 kB] 199s Get:25 http://ftpmaster.internal/ubuntu resolute/main armhf libgcc-15-dev armhf 15.2.0-7ubuntu1 [898 kB] 199s Get:26 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [19.5 MB] 202s Get:27 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15 armhf 15.2.0-7ubuntu1 [493 kB] 202s Get:28 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [1220 B] 202s Get:29 http://ftpmaster.internal/ubuntu resolute/main armhf gcc armhf 4:15.2.0-4ubuntu1 [5022 B] 202s Get:30 http://ftpmaster.internal/ubuntu resolute/main armhf libc-dev-bin armhf 2.42-2ubuntu2 [21.8 kB] 202s Get:31 http://ftpmaster.internal/ubuntu resolute/main armhf linux-libc-dev armhf 6.17.0-5.5 [1771 kB] 202s Get:32 http://ftpmaster.internal/ubuntu resolute/main armhf libcrypt-dev armhf 1:4.4.38-1build1 [120 kB] 202s Get:33 http://ftpmaster.internal/ubuntu resolute/main armhf rpcsvc-proto armhf 1.4.3-1 [62.3 kB] 202s Get:34 http://ftpmaster.internal/ubuntu resolute/main armhf libc6-dev armhf 2.42-2ubuntu2 [1416 kB] 202s Get:35 http://ftpmaster.internal/ubuntu resolute/main armhf libstdc++-15-dev armhf 15.2.0-7ubuntu1 [2637 kB] 202s Get:36 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [11.4 MB] 203s Get:37 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15 armhf 15.2.0-7ubuntu1 [23.7 kB] 203s Get:38 http://ftpmaster.internal/ubuntu resolute/main armhf g++-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [968 B] 203s Get:39 http://ftpmaster.internal/ubuntu resolute/main armhf g++ armhf 4:15.2.0-4ubuntu1 [1086 B] 203s Get:40 http://ftpmaster.internal/ubuntu resolute/universe armhf hdf5-helpers armhf 1.14.5+repack-4 [17.1 kB] 203s Get:41 http://ftpmaster.internal/ubuntu resolute/main armhf comerr-dev armhf 2.1-1.47.2-3ubuntu2 [44.1 kB] 203s Get:42 http://ftpmaster.internal/ubuntu resolute/main armhf libgssrpc4t64 armhf 1.21.3-5ubuntu2 [51.8 kB] 203s Get:43 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5clnt-mit12 armhf 1.21.3-5ubuntu2 [35.5 kB] 203s Get:44 http://ftpmaster.internal/ubuntu resolute/main armhf libkdb5-10t64 armhf 1.21.3-5ubuntu2 [35.4 kB] 203s Get:45 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5srv-mit12 armhf 1.21.3-5ubuntu2 [45.9 kB] 203s Get:46 http://ftpmaster.internal/ubuntu resolute/main armhf krb5-multidev armhf 1.21.3-5ubuntu2 [125 kB] 203s Get:47 http://ftpmaster.internal/ubuntu resolute/main armhf libbrotli-dev armhf 1.1.0-2build6 [337 kB] 203s Get:48 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-dev armhf 1.8.12-4 [64.5 kB] 203s Get:49 http://ftpmaster.internal/ubuntu resolute/main armhf libidn2-dev armhf 2.3.8-4 [116 kB] 203s Get:50 http://ftpmaster.internal/ubuntu resolute/main armhf libkrb5-dev armhf 1.21.3-5ubuntu2 [11.9 kB] 203s Get:51 http://ftpmaster.internal/ubuntu resolute/main armhf libldap-dev armhf 2.6.10+dfsg-1ubuntu2 [290 kB] 203s Get:52 http://ftpmaster.internal/ubuntu resolute/main armhf libpkgconf3 armhf 1.8.1-4build1 [26.6 kB] 203s Get:53 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf-bin armhf 1.8.1-4build1 [21.4 kB] 203s Get:54 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf armhf 1.8.1-4build1 [16.8 kB] 203s Get:55 http://ftpmaster.internal/ubuntu resolute/main armhf libnghttp2-dev armhf 1.64.0-1.1ubuntu1 [107 kB] 203s Get:56 http://ftpmaster.internal/ubuntu resolute/main armhf libpsl-dev armhf 0.21.2-1.1build1 [75.6 kB] 203s Get:57 http://ftpmaster.internal/ubuntu resolute/main armhf libgmpxx4ldbl armhf 2:6.3.0+dfsg-5ubuntu1 [9224 B] 203s Get:58 http://ftpmaster.internal/ubuntu resolute/main armhf libgmp-dev armhf 2:6.3.0+dfsg-5ubuntu1 [292 kB] 203s Get:59 http://ftpmaster.internal/ubuntu resolute/main armhf libevent-2.1-7t64 armhf 2.1.12-stable-10build1 [130 kB] 203s Get:60 http://ftpmaster.internal/ubuntu resolute/main armhf libunbound8 armhf 1.22.0-2ubuntu4 [426 kB] 203s Get:61 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-dane0t64 armhf 3.8.9-3ubuntu2 [34.8 kB] 203s Get:62 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-openssl27t64 armhf 3.8.9-3ubuntu2 [34.7 kB] 203s Get:63 http://ftpmaster.internal/ubuntu resolute/main armhf libp11-kit-dev armhf 0.25.9-2 [29.3 kB] 203s Get:64 http://ftpmaster.internal/ubuntu resolute/main armhf libtasn1-6-dev armhf 4.20.0-2build1 [86.7 kB] 203s Get:65 http://ftpmaster.internal/ubuntu resolute/main armhf nettle-dev armhf 3.10.2-1 [1174 kB] 203s Get:66 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls28-dev armhf 3.8.9-3ubuntu2 [1028 kB] 203s Get:67 http://ftpmaster.internal/ubuntu resolute/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu2 [881 kB] 203s Get:68 http://ftpmaster.internal/ubuntu resolute/main armhf librtmp-dev armhf 2.4+20151223.gitfa8646d.1-3 [63.4 kB] 203s Get:69 http://ftpmaster.internal/ubuntu resolute/main armhf libssl-dev armhf 3.5.3-1ubuntu2 [2550 kB] 203s Get:70 http://ftpmaster.internal/ubuntu resolute/main armhf libssh2-1-dev armhf 1.11.1-1build1 [270 kB] 203s Get:71 http://ftpmaster.internal/ubuntu resolute/main armhf libzstd-dev armhf 1.5.7+dfsg-2 [342 kB] 203s Get:72 http://ftpmaster.internal/ubuntu resolute/main armhf libcurl4-openssl-dev armhf 8.14.1-2ubuntu1 [492 kB] 203s Get:73 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-cpp-310 armhf 1.14.5+repack-4 [125 kB] 203s Get:74 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-fortran-310 armhf 1.14.5+repack-4 [95.8 kB] 203s Get:75 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-310 armhf 1.14.5+repack-4 [58.7 kB] 203s Get:76 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-fortran-310 armhf 1.14.5+repack-4 [26.6 kB] 203s Get:77 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-cpp-310 armhf 1.14.5+repack-4 [11.0 kB] 203s Get:78 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8 armhf 2.1.5-4ubuntu2 [127 kB] 203s Get:79 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8-dev armhf 2.1.5-4ubuntu2 [264 kB] 203s Get:80 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8 armhf 8c-2ubuntu11 [2148 B] 203s Get:81 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8-dev armhf 8c-2ubuntu11 [1484 B] 203s Get:82 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-dev armhf 8c-2ubuntu11 [1482 B] 203s Get:83 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec-dev armhf 1.1.4-2 [17.7 kB] 203s Get:84 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-dev armhf 1.14.5+repack-4 [3341 kB] 204s Get:85 http://ftpmaster.internal/ubuntu resolute/main armhf python3-all armhf 3.13.7-1 [884 B] 204s Get:86 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-chemps2 armhf 1.8.12-4 [110 kB] 205s Fetched 85.5 MB in 13s (6563 kB/s) 205s Selecting previously unselected package python3-numpy-dev:armhf. 205s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 65903 files and directories currently installed.) 205s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_armhf.deb ... 205s Unpacking python3-numpy-dev:armhf (1:2.3.4+ds-3ubuntu1) ... 205s Selecting previously unselected package libblas3:armhf. 205s Preparing to unpack .../01-libblas3_3.12.1-7_armhf.deb ... 205s Unpacking libblas3:armhf (3.12.1-7) ... 205s Selecting previously unselected package libgfortran5:armhf. 205s Preparing to unpack .../02-libgfortran5_15.2.0-7ubuntu1_armhf.deb ... 205s Unpacking libgfortran5:armhf (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package liblapack3:armhf. 205s Preparing to unpack .../03-liblapack3_3.12.1-7_armhf.deb ... 205s Unpacking liblapack3:armhf (3.12.1-7) ... 205s Selecting previously unselected package python3-numpy. 205s Preparing to unpack .../04-python3-numpy_1%3a2.3.4+ds-3ubuntu1_armhf.deb ... 205s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 207s Selecting previously unselected package libgomp1:armhf. 207s Preparing to unpack .../05-libgomp1_15.2.0-7ubuntu1_armhf.deb ... 207s Unpacking libgomp1:armhf (15.2.0-7ubuntu1) ... 207s Selecting previously unselected package libaec0:armhf. 207s Preparing to unpack .../06-libaec0_1.1.4-2_armhf.deb ... 207s Unpacking libaec0:armhf (1.1.4-2) ... 207s Selecting previously unselected package libsz2:armhf. 207s Preparing to unpack .../07-libsz2_1.1.4-2_armhf.deb ... 207s Unpacking libsz2:armhf (1.1.4-2) ... 207s Selecting previously unselected package libhdf5-310:armhf. 207s Preparing to unpack .../08-libhdf5-310_1.14.5+repack-4_armhf.deb ... 207s Unpacking libhdf5-310:armhf (1.14.5+repack-4) ... 207s Selecting previously unselected package libchemps2-3t64:armhf. 207s Preparing to unpack .../09-libchemps2-3t64_1.8.12-4_armhf.deb ... 207s Unpacking libchemps2-3t64:armhf (1.8.12-4) ... 207s Selecting previously unselected package chemps2. 207s Preparing to unpack .../10-chemps2_1.8.12-4_armhf.deb ... 207s Unpacking chemps2 (1.8.12-4) ... 207s Selecting previously unselected package cmake-data. 207s Preparing to unpack .../11-cmake-data_3.31.6-2ubuntu6_all.deb ... 207s Unpacking cmake-data (3.31.6-2ubuntu6) ... 207s Selecting previously unselected package libjsoncpp26:armhf. 207s Preparing to unpack .../12-libjsoncpp26_1.9.6-4_armhf.deb ... 207s Unpacking libjsoncpp26:armhf (1.9.6-4) ... 207s Selecting previously unselected package librhash1:armhf. 207s Preparing to unpack .../13-librhash1_1.4.6-1_armhf.deb ... 207s Unpacking librhash1:armhf (1.4.6-1) ... 207s Selecting previously unselected package cmake. 207s Preparing to unpack .../14-cmake_3.31.6-2ubuntu6_armhf.deb ... 207s Unpacking cmake (3.31.6-2ubuntu6) ... 207s Selecting previously unselected package libisl23:armhf. 207s Preparing to unpack .../15-libisl23_0.27-1_armhf.deb ... 207s Unpacking libisl23:armhf (0.27-1) ... 207s Selecting previously unselected package libmpc3:armhf. 207s Preparing to unpack .../16-libmpc3_1.3.1-2_armhf.deb ... 207s Unpacking libmpc3:armhf (1.3.1-2) ... 207s Selecting previously unselected package cpp-15-arm-linux-gnueabihf. 207s Preparing to unpack .../17-cpp-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 207s Unpacking cpp-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package cpp-15. 208s Preparing to unpack .../18-cpp-15_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package cpp-arm-linux-gnueabihf. 208s Preparing to unpack .../19-cpp-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 208s Unpacking cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 208s Selecting previously unselected package cpp. 208s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_armhf.deb ... 208s Unpacking cpp (4:15.2.0-4ubuntu1) ... 208s Selecting previously unselected package libcc1-0:armhf. 208s Preparing to unpack .../21-libcc1-0_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking libcc1-0:armhf (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package libasan8:armhf. 208s Preparing to unpack .../22-libasan8_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking libasan8:armhf (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package libubsan1:armhf. 208s Preparing to unpack .../23-libubsan1_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking libubsan1:armhf (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package libgcc-15-dev:armhf. 208s Preparing to unpack .../24-libgcc-15-dev_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking libgcc-15-dev:armhf (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package gcc-15-arm-linux-gnueabihf. 208s Preparing to unpack .../25-gcc-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 208s Unpacking gcc-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 209s Selecting previously unselected package gcc-15. 209s Preparing to unpack .../26-gcc-15_15.2.0-7ubuntu1_armhf.deb ... 209s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 209s Selecting previously unselected package gcc-arm-linux-gnueabihf. 209s Preparing to unpack .../27-gcc-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 209s Unpacking gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 209s Selecting previously unselected package gcc. 209s Preparing to unpack .../28-gcc_4%3a15.2.0-4ubuntu1_armhf.deb ... 209s Unpacking gcc (4:15.2.0-4ubuntu1) ... 209s Selecting previously unselected package libc-dev-bin. 209s Preparing to unpack .../29-libc-dev-bin_2.42-2ubuntu2_armhf.deb ... 209s Unpacking libc-dev-bin (2.42-2ubuntu2) ... 209s Selecting previously unselected package linux-libc-dev:armhf. 209s Preparing to unpack .../30-linux-libc-dev_6.17.0-5.5_armhf.deb ... 209s Unpacking linux-libc-dev:armhf (6.17.0-5.5) ... 210s Selecting previously unselected package libcrypt-dev:armhf. 210s Preparing to unpack .../31-libcrypt-dev_1%3a4.4.38-1build1_armhf.deb ... 210s Unpacking libcrypt-dev:armhf (1:4.4.38-1build1) ... 210s Selecting previously unselected package rpcsvc-proto. 210s Preparing to unpack .../32-rpcsvc-proto_1.4.3-1_armhf.deb ... 210s Unpacking rpcsvc-proto (1.4.3-1) ... 210s Selecting previously unselected package libc6-dev:armhf. 210s Preparing to unpack .../33-libc6-dev_2.42-2ubuntu2_armhf.deb ... 210s Unpacking libc6-dev:armhf (2.42-2ubuntu2) ... 210s Selecting previously unselected package libstdc++-15-dev:armhf. 210s Preparing to unpack .../34-libstdc++-15-dev_15.2.0-7ubuntu1_armhf.deb ... 210s Unpacking libstdc++-15-dev:armhf (15.2.0-7ubuntu1) ... 210s Selecting previously unselected package g++-15-arm-linux-gnueabihf. 210s Preparing to unpack .../35-g++-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 210s Unpacking g++-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 211s Selecting previously unselected package g++-15. 211s Preparing to unpack .../36-g++-15_15.2.0-7ubuntu1_armhf.deb ... 211s Unpacking g++-15 (15.2.0-7ubuntu1) ... 211s Selecting previously unselected package g++-arm-linux-gnueabihf. 211s Preparing to unpack .../37-g++-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 211s Unpacking g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 211s Selecting previously unselected package g++. 211s Preparing to unpack .../38-g++_4%3a15.2.0-4ubuntu1_armhf.deb ... 211s Unpacking g++ (4:15.2.0-4ubuntu1) ... 211s Selecting previously unselected package hdf5-helpers. 211s Preparing to unpack .../39-hdf5-helpers_1.14.5+repack-4_armhf.deb ... 211s Unpacking hdf5-helpers (1.14.5+repack-4) ... 211s Selecting previously unselected package comerr-dev:armhf. 211s Preparing to unpack .../40-comerr-dev_2.1-1.47.2-3ubuntu2_armhf.deb ... 211s Unpacking comerr-dev:armhf (2.1-1.47.2-3ubuntu2) ... 211s Selecting previously unselected package libgssrpc4t64:armhf. 211s Preparing to unpack .../41-libgssrpc4t64_1.21.3-5ubuntu2_armhf.deb ... 211s Unpacking libgssrpc4t64:armhf (1.21.3-5ubuntu2) ... 211s Selecting previously unselected package libkadm5clnt-mit12:armhf. 211s Preparing to unpack .../42-libkadm5clnt-mit12_1.21.3-5ubuntu2_armhf.deb ... 211s Unpacking libkadm5clnt-mit12:armhf (1.21.3-5ubuntu2) ... 211s Selecting previously unselected package libkdb5-10t64:armhf. 211s Preparing to unpack .../43-libkdb5-10t64_1.21.3-5ubuntu2_armhf.deb ... 211s Unpacking libkdb5-10t64:armhf (1.21.3-5ubuntu2) ... 211s Selecting previously unselected package libkadm5srv-mit12:armhf. 211s Preparing to unpack .../44-libkadm5srv-mit12_1.21.3-5ubuntu2_armhf.deb ... 211s Unpacking libkadm5srv-mit12:armhf (1.21.3-5ubuntu2) ... 211s Selecting previously unselected package krb5-multidev:armhf. 211s Preparing to unpack .../45-krb5-multidev_1.21.3-5ubuntu2_armhf.deb ... 211s Unpacking krb5-multidev:armhf (1.21.3-5ubuntu2) ... 211s Selecting previously unselected package libbrotli-dev:armhf. 211s Preparing to unpack .../46-libbrotli-dev_1.1.0-2build6_armhf.deb ... 211s Unpacking libbrotli-dev:armhf (1.1.0-2build6) ... 211s Selecting previously unselected package libchemps2-dev. 211s Preparing to unpack .../47-libchemps2-dev_1.8.12-4_armhf.deb ... 211s Unpacking libchemps2-dev (1.8.12-4) ... 211s Selecting previously unselected package libidn2-dev:armhf. 211s Preparing to unpack .../48-libidn2-dev_2.3.8-4_armhf.deb ... 211s Unpacking libidn2-dev:armhf (2.3.8-4) ... 212s Selecting previously unselected package libkrb5-dev:armhf. 212s Preparing to unpack .../49-libkrb5-dev_1.21.3-5ubuntu2_armhf.deb ... 212s Unpacking libkrb5-dev:armhf (1.21.3-5ubuntu2) ... 212s Selecting previously unselected package libldap-dev:armhf. 212s Preparing to unpack .../50-libldap-dev_2.6.10+dfsg-1ubuntu2_armhf.deb ... 212s Unpacking libldap-dev:armhf (2.6.10+dfsg-1ubuntu2) ... 212s Selecting previously unselected package libpkgconf3:armhf. 212s Preparing to unpack .../51-libpkgconf3_1.8.1-4build1_armhf.deb ... 212s Unpacking libpkgconf3:armhf (1.8.1-4build1) ... 212s Selecting previously unselected package pkgconf-bin. 212s Preparing to unpack .../52-pkgconf-bin_1.8.1-4build1_armhf.deb ... 212s Unpacking pkgconf-bin (1.8.1-4build1) ... 212s Selecting previously unselected package pkgconf:armhf. 212s Preparing to unpack .../53-pkgconf_1.8.1-4build1_armhf.deb ... 212s Unpacking pkgconf:armhf (1.8.1-4build1) ... 212s Selecting previously unselected package libnghttp2-dev:armhf. 212s Preparing to unpack .../54-libnghttp2-dev_1.64.0-1.1ubuntu1_armhf.deb ... 212s Unpacking libnghttp2-dev:armhf (1.64.0-1.1ubuntu1) ... 212s Selecting previously unselected package libpsl-dev:armhf. 212s Preparing to unpack .../55-libpsl-dev_0.21.2-1.1build1_armhf.deb ... 212s Unpacking libpsl-dev:armhf (0.21.2-1.1build1) ... 212s Selecting previously unselected package libgmpxx4ldbl:armhf. 212s Preparing to unpack .../56-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_armhf.deb ... 212s Unpacking libgmpxx4ldbl:armhf (2:6.3.0+dfsg-5ubuntu1) ... 212s Selecting previously unselected package libgmp-dev:armhf. 212s Preparing to unpack .../57-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_armhf.deb ... 212s Unpacking libgmp-dev:armhf (2:6.3.0+dfsg-5ubuntu1) ... 212s Selecting previously unselected package libevent-2.1-7t64:armhf. 212s Preparing to unpack .../58-libevent-2.1-7t64_2.1.12-stable-10build1_armhf.deb ... 212s Unpacking libevent-2.1-7t64:armhf (2.1.12-stable-10build1) ... 212s Selecting previously unselected package libunbound8:armhf. 212s Preparing to unpack .../59-libunbound8_1.22.0-2ubuntu4_armhf.deb ... 212s Unpacking libunbound8:armhf (1.22.0-2ubuntu4) ... 212s Selecting previously unselected package libgnutls-dane0t64:armhf. 212s Preparing to unpack .../60-libgnutls-dane0t64_3.8.9-3ubuntu2_armhf.deb ... 212s Unpacking libgnutls-dane0t64:armhf (3.8.9-3ubuntu2) ... 212s Selecting previously unselected package libgnutls-openssl27t64:armhf. 212s Preparing to unpack .../61-libgnutls-openssl27t64_3.8.9-3ubuntu2_armhf.deb ... 212s Unpacking libgnutls-openssl27t64:armhf (3.8.9-3ubuntu2) ... 212s Selecting previously unselected package libp11-kit-dev:armhf. 212s Preparing to unpack .../62-libp11-kit-dev_0.25.9-2_armhf.deb ... 212s Unpacking libp11-kit-dev:armhf (0.25.9-2) ... 212s Selecting previously unselected package libtasn1-6-dev:armhf. 212s Preparing to unpack .../63-libtasn1-6-dev_4.20.0-2build1_armhf.deb ... 212s Unpacking libtasn1-6-dev:armhf (4.20.0-2build1) ... 213s Selecting previously unselected package nettle-dev:armhf. 213s Preparing to unpack .../64-nettle-dev_3.10.2-1_armhf.deb ... 213s Unpacking nettle-dev:armhf (3.10.2-1) ... 213s Selecting previously unselected package libgnutls28-dev:armhf. 213s Preparing to unpack .../65-libgnutls28-dev_3.8.9-3ubuntu2_armhf.deb ... 213s Unpacking libgnutls28-dev:armhf (3.8.9-3ubuntu2) ... 213s Selecting previously unselected package zlib1g-dev:armhf. 213s Preparing to unpack .../66-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_armhf.deb ... 213s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 213s Selecting previously unselected package librtmp-dev:armhf. 213s Preparing to unpack .../67-librtmp-dev_2.4+20151223.gitfa8646d.1-3_armhf.deb ... 213s Unpacking librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-3) ... 213s Selecting previously unselected package libssl-dev:armhf. 213s Preparing to unpack .../68-libssl-dev_3.5.3-1ubuntu2_armhf.deb ... 213s Unpacking libssl-dev:armhf (3.5.3-1ubuntu2) ... 213s Selecting previously unselected package libssh2-1-dev:armhf. 213s Preparing to unpack .../69-libssh2-1-dev_1.11.1-1build1_armhf.deb ... 213s Unpacking libssh2-1-dev:armhf (1.11.1-1build1) ... 213s Selecting previously unselected package libzstd-dev:armhf. 213s Preparing to unpack .../70-libzstd-dev_1.5.7+dfsg-2_armhf.deb ... 213s Unpacking libzstd-dev:armhf (1.5.7+dfsg-2) ... 213s Selecting previously unselected package libcurl4-openssl-dev:armhf. 213s Preparing to unpack .../71-libcurl4-openssl-dev_8.14.1-2ubuntu1_armhf.deb ... 213s Unpacking libcurl4-openssl-dev:armhf (8.14.1-2ubuntu1) ... 213s Selecting previously unselected package libhdf5-cpp-310:armhf. 213s Preparing to unpack .../72-libhdf5-cpp-310_1.14.5+repack-4_armhf.deb ... 213s Unpacking libhdf5-cpp-310:armhf (1.14.5+repack-4) ... 213s Selecting previously unselected package libhdf5-fortran-310:armhf. 213s Preparing to unpack .../73-libhdf5-fortran-310_1.14.5+repack-4_armhf.deb ... 213s Unpacking libhdf5-fortran-310:armhf (1.14.5+repack-4) ... 213s Selecting previously unselected package libhdf5-hl-310:armhf. 213s Preparing to unpack .../74-libhdf5-hl-310_1.14.5+repack-4_armhf.deb ... 213s Unpacking libhdf5-hl-310:armhf (1.14.5+repack-4) ... 213s Selecting previously unselected package libhdf5-hl-fortran-310:armhf. 213s Preparing to unpack .../75-libhdf5-hl-fortran-310_1.14.5+repack-4_armhf.deb ... 213s Unpacking libhdf5-hl-fortran-310:armhf (1.14.5+repack-4) ... 213s Selecting previously unselected package libhdf5-hl-cpp-310:armhf. 214s Preparing to unpack .../76-libhdf5-hl-cpp-310_1.14.5+repack-4_armhf.deb ... 214s Unpacking libhdf5-hl-cpp-310:armhf (1.14.5+repack-4) ... 214s Selecting previously unselected package libjpeg-turbo8:armhf. 214s Preparing to unpack .../77-libjpeg-turbo8_2.1.5-4ubuntu2_armhf.deb ... 214s Unpacking libjpeg-turbo8:armhf (2.1.5-4ubuntu2) ... 214s Selecting previously unselected package libjpeg-turbo8-dev:armhf. 214s Preparing to unpack .../78-libjpeg-turbo8-dev_2.1.5-4ubuntu2_armhf.deb ... 214s Unpacking libjpeg-turbo8-dev:armhf (2.1.5-4ubuntu2) ... 214s Selecting previously unselected package libjpeg8:armhf. 214s Preparing to unpack .../79-libjpeg8_8c-2ubuntu11_armhf.deb ... 214s Unpacking libjpeg8:armhf (8c-2ubuntu11) ... 214s Selecting previously unselected package libjpeg8-dev:armhf. 214s Preparing to unpack .../80-libjpeg8-dev_8c-2ubuntu11_armhf.deb ... 214s Unpacking libjpeg8-dev:armhf (8c-2ubuntu11) ... 214s Selecting previously unselected package libjpeg-dev:armhf. 214s Preparing to unpack .../81-libjpeg-dev_8c-2ubuntu11_armhf.deb ... 214s Unpacking libjpeg-dev:armhf (8c-2ubuntu11) ... 214s Selecting previously unselected package libaec-dev:armhf. 214s Preparing to unpack .../82-libaec-dev_1.1.4-2_armhf.deb ... 214s Unpacking libaec-dev:armhf (1.1.4-2) ... 214s Selecting previously unselected package libhdf5-dev. 214s Preparing to unpack .../83-libhdf5-dev_1.14.5+repack-4_armhf.deb ... 214s Unpacking libhdf5-dev (1.14.5+repack-4) ... 214s Selecting previously unselected package python3-all. 214s Preparing to unpack .../84-python3-all_3.13.7-1_armhf.deb ... 214s Unpacking python3-all (3.13.7-1) ... 214s Selecting previously unselected package python3-chemps2:armhf. 214s Preparing to unpack .../85-python3-chemps2_1.8.12-4_armhf.deb ... 214s Unpacking python3-chemps2:armhf (1.8.12-4) ... 214s Setting up libgnutls-openssl27t64:armhf (3.8.9-3ubuntu2) ... 214s Setting up libzstd-dev:armhf (1.5.7+dfsg-2) ... 214s Setting up hdf5-helpers (1.14.5+repack-4) ... 214s Setting up linux-libc-dev:armhf (6.17.0-5.5) ... 214s Setting up libevent-2.1-7t64:armhf (2.1.12-stable-10build1) ... 214s Setting up python3-all (3.13.7-1) ... 214s Setting up libgomp1:armhf (15.2.0-7ubuntu1) ... 214s Setting up libaec0:armhf (1.1.4-2) ... 214s Setting up libpsl-dev:armhf (0.21.2-1.1build1) ... 214s Setting up libblas3:armhf (3.12.1-7) ... 214s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 214s Setting up libunbound8:armhf (1.22.0-2ubuntu4) ... 214s Setting up libpkgconf3:armhf (1.8.1-4build1) ... 214s Setting up libgmpxx4ldbl:armhf (2:6.3.0+dfsg-5ubuntu1) ... 214s Setting up rpcsvc-proto (1.4.3-1) ... 214s Setting up libgnutls-dane0t64:armhf (3.8.9-3ubuntu2) ... 214s Setting up libgssrpc4t64:armhf (1.21.3-5ubuntu2) ... 214s Setting up libjsoncpp26:armhf (1.9.6-4) ... 214s Setting up libldap-dev:armhf (2.6.10+dfsg-1ubuntu2) ... 214s Setting up libssl-dev:armhf (3.5.3-1ubuntu2) ... 214s Setting up libmpc3:armhf (1.3.1-2) ... 214s Setting up python3-numpy-dev:armhf (1:2.3.4+ds-3ubuntu1) ... 214s Setting up pkgconf-bin (1.8.1-4build1) ... 214s Setting up libjpeg-turbo8:armhf (2.1.5-4ubuntu2) ... 214s Setting up libidn2-dev:armhf (2.3.8-4) ... 214s Setting up libgfortran5:armhf (15.2.0-7ubuntu1) ... 214s Setting up libubsan1:armhf (15.2.0-7ubuntu1) ... 214s Setting up libcrypt-dev:armhf (1:4.4.38-1build1) ... 214s Setting up libasan8:armhf (15.2.0-7ubuntu1) ... 214s Setting up cmake-data (3.31.6-2ubuntu6) ... 215s Setting up librhash1:armhf (1.4.6-1) ... 215s Setting up libisl23:armhf (0.27-1) ... 215s Setting up libc-dev-bin (2.42-2ubuntu2) ... 215s Setting up libtasn1-6-dev:armhf (4.20.0-2build1) ... 215s Setting up cpp-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 215s Setting up libcc1-0:armhf (15.2.0-7ubuntu1) ... 215s Setting up libbrotli-dev:armhf (1.1.0-2build6) ... 215s Setting up cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 215s Setting up libp11-kit-dev:armhf (0.25.9-2) ... 215s Setting up libsz2:armhf (1.1.4-2) ... 215s Setting up libkadm5clnt-mit12:armhf (1.21.3-5ubuntu2) ... 215s Setting up libjpeg8:armhf (8c-2ubuntu11) ... 215s Setting up liblapack3:armhf (3.12.1-7) ... 215s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 215s Setting up libgcc-15-dev:armhf (15.2.0-7ubuntu1) ... 215s Setting up libgmp-dev:armhf (2:6.3.0+dfsg-5ubuntu1) ... 215s Setting up nettle-dev:armhf (3.10.2-1) ... 215s Setting up gcc-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 215s Setting up libkdb5-10t64:armhf (1.21.3-5ubuntu2) ... 215s Setting up libaec-dev:armhf (1.1.4-2) ... 215s Setting up pkgconf:armhf (1.8.1-4build1) ... 215s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 217s Setting up libhdf5-310:armhf (1.14.5+repack-4) ... 217s Setting up cpp-15 (15.2.0-7ubuntu1) ... 217s Setting up cpp (4:15.2.0-4ubuntu1) ... 218s Setting up libkadm5srv-mit12:armhf (1.21.3-5ubuntu2) ... 218s Setting up cmake (3.31.6-2ubuntu6) ... 218s Setting up libc6-dev:armhf (2.42-2ubuntu2) ... 218s Setting up libhdf5-fortran-310:armhf (1.14.5+repack-4) ... 218s Setting up libhdf5-cpp-310:armhf (1.14.5+repack-4) ... 218s Setting up gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 218s Setting up libgnutls28-dev:armhf (3.8.9-3ubuntu2) ... 218s Setting up libnghttp2-dev:armhf (1.64.0-1.1ubuntu1) ... 218s Setting up libhdf5-hl-310:armhf (1.14.5+repack-4) ... 218s Setting up libjpeg-turbo8-dev:armhf (2.1.5-4ubuntu2) ... 218s Setting up gcc-15 (15.2.0-7ubuntu1) ... 218s Setting up libstdc++-15-dev:armhf (15.2.0-7ubuntu1) ... 218s Setting up comerr-dev:armhf (2.1-1.47.2-3ubuntu2) ... 218s Setting up libchemps2-3t64:armhf (1.8.12-4) ... 218s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 218s Setting up chemps2 (1.8.12-4) ... 218s Setting up libjpeg8-dev:armhf (8c-2ubuntu11) ... 218s Setting up python3-chemps2:armhf (1.8.12-4) ... 218s Setting up krb5-multidev:armhf (1.21.3-5ubuntu2) ... 218s Setting up libhdf5-hl-cpp-310:armhf (1.14.5+repack-4) ... 218s Setting up libhdf5-hl-fortran-310:armhf (1.14.5+repack-4) ... 218s Setting up libchemps2-dev (1.8.12-4) ... 218s Setting up libjpeg-dev:armhf (8c-2ubuntu11) ... 218s Setting up g++-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 218s Setting up gcc (4:15.2.0-4ubuntu1) ... 218s Setting up libkrb5-dev:armhf (1.21.3-5ubuntu2) ... 218s Setting up librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-3) ... 218s Setting up libssh2-1-dev:armhf (1.11.1-1build1) ... 218s Setting up g++-15 (15.2.0-7ubuntu1) ... 218s Setting up g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 218s Setting up libcurl4-openssl-dev:armhf (8.14.1-2ubuntu1) ... 218s Setting up libhdf5-dev (1.14.5+repack-4) ... 218s update-alternatives: using /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5-serial.pc to provide /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 218s Setting up g++ (4:15.2.0-4ubuntu1) ... 218s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 218s Processing triggers for libc-bin (2.42-2ubuntu2) ... 218s Processing triggers for man-db (2.13.1-1) ... 219s Processing triggers for install-info (7.2-5) ... 231s autopkgtest [02:34:04]: test libtest: [----------------------- 233s 233s SRCDIR="$(pwd)" 233s cd $AUTOPKGTEST_TMP 233s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 233s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 233s cp $SRCDIR/debian/tests/CMakeLists.txt . 233s 233s cmake . 233s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 233s Compatibility with CMake < 3.10 will be removed from a future version of 233s CMake. 233s 233s Update the VERSION argument value. Or, use the ... syntax 233s to tell CMake that the project requires at least but has been updated 233s to work with policies introduced by or earlier. 233s 233s 233s -- The C compiler identification is GNU 15.2.0 234s -- The CXX compiler identification is GNU 15.2.0 234s -- Detecting C compiler ABI info 234s -- Detecting C compiler ABI info - done 234s -- Check for working C compiler: /usr/bin/cc - skipped 234s -- Detecting C compile features 234s -- Detecting C compile features - done 234s -- Detecting CXX compiler ABI info 234s -- Detecting CXX compiler ABI info - done 234s -- Check for working CXX compiler: /usr/bin/c++ - skipped 234s -- Detecting CXX compile features 234s -- Detecting CXX compile features - done 234s -- Configuring done (1.0s) 234s -- Generating done (0.0s) 234s -- Build files have been written to: /tmp/autopkgtest.DZT33G/autopkgtest_tmp 234s make 234s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 235s [100%] Linking CXX executable upstream 236s [100%] Built target upstream 236s make test 236s Running tests... 236s Test project /tmp/autopkgtest.DZT33G/autopkgtest_tmp 236s Start 1: upstream 329s 1/1 Test #1: upstream ......................... Passed 93.50 sec 329s 329s 100% tests passed, 0 tests failed out of 1 329s 329s Total Test time (real) = 93.50 sec 329s 329s 330s autopkgtest [02:35:43]: test libtest: -----------------------] 334s libtest PASS 334s autopkgtest [02:35:47]: test libtest: - - - - - - - - - - results - - - - - - - - - - 338s autopkgtest [02:35:51]: test pytest: preparing testbed 340s Reading package lists... 340s Building dependency tree... 340s Reading state information... 341s Solving dependencies... 341s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 354s autopkgtest [02:36:07]: test pytest: [----------------------- 356s 356s SRCDIR="$(pwd)" 356s cd $AUTOPKGTEST_TMP 356s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 356s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 356s 356s python3 pytest.py 356s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 356s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 356s 356s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 356s Copyright (C) 2013-2021 Sebastian Wouters 356s 356s This program is free software; you can redistribute it and/or modify 356s it under the terms of the GNU General Public License as published by 356s the Free Software Foundation; either version 2 of the License, or 356s (at your option) any later version. 356s 356s This program is distributed in the hope that it will be useful, 356s but WITHOUT ANY WARRANTY; without even the implied warranty of 356s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 356s GNU General Public License for more details. 356s 356s You should have received a copy of the GNU General Public License along 356s with this program; if not, write to the Free Software Foundation, Inc., 356s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 356s 356s Stats: nIt(DAVIDSON) = 12 356s Energy at sites (7, 8) is -31.8408355616517 356s Stats: nIt(DAVIDSON) = 12 356s Energy at sites (6, 7) is -35.4678744122717 356s Stats: nIt(DAVIDSON) = 31 356s Energy at sites (5, 6) is -37.6526365133355 356s Stats: nIt(DAVIDSON) = 24 356s Energy at sites (4, 5) is -38.8372028268299 356s Stats: nIt(DAVIDSON) = 26 356s Energy at sites (3, 4) is -39.8067333136843 356s Stats: nIt(DAVIDSON) = 12 356s Energy at sites (2, 3) is -39.8067462701286 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -39.8067462665961 356s ****************************************************************** 356s *** Information on left sweep 0 of instruction 0: 356s *** Elapsed wall time = 0.271397 seconds 356s *** |--> S.join = 0.00339 seconds 356s *** |--> S.solve = 0.21591 seconds 356s *** |--> S.split = 0.011357 seconds 356s *** |--> Tensor update = 0.040446 seconds 356s *** |--> create = 0.004771 seconds 356s *** |--> destroy = 0.00193 seconds 356s *** |--> disk write = 0.012217 seconds 356s *** |--> disk read = 0.007067 seconds 356s *** |--> calc = 0.014384 seconds 356s *** Disk write bandwidth = 26.870556428798 MB/s 356s *** Disk read bandwidth = 46.6141215608197 MB/s 356s *** Minimum energy = -39.8067462701286 356s *** Maximum discarded weight = 0 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (0, 1) is -39.8067462665961 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (1, 2) is -39.8067462665961 356s Stats: nIt(DAVIDSON) = 3 356s Energy at sites (2, 3) is -39.8067462701325 356s Stats: nIt(DAVIDSON) = 6 356s Energy at sites (3, 4) is -39.8068063494371 356s Stats: nIt(DAVIDSON) = 5 356s Energy at sites (4, 5) is -39.8067888383951 356s Stats: nIt(DAVIDSON) = 3 356s Energy at sites (5, 6) is -39.8067870205095 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -39.8067870205096 356s ****************************************************************** 356s *** Information on right sweep 0 of instruction 0: 356s *** Elapsed wall time = 0.117557 seconds 356s *** |--> S.join = 0.003662 seconds 356s *** |--> S.solve = 0.063445 seconds 356s *** |--> S.split = 0.011886 seconds 356s *** |--> Tensor update = 0.038313 seconds 356s *** |--> create = 0.004709 seconds 356s *** |--> destroy = 0.002107 seconds 356s *** |--> disk write = 0.011419 seconds 356s *** |--> disk read = 0.006941 seconds 356s *** |--> calc = 0.013059 seconds 356s *** Disk write bandwidth = 24.6112949429131 MB/s 356s *** Disk read bandwidth = 47.2954311901203 MB/s 356s *** Minimum energy = -39.8068063494371 356s *** Maximum discarded weight = 3.74962197222939e-06 356s *** Energy difference with respect to previous leftright sweep = 39.8067870205096 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (7, 8) is -39.8067870205096 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -39.8067870205085 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (5, 6) is -39.8067870205071 356s Stats: nIt(DAVIDSON) = 4 356s Energy at sites (4, 5) is -39.8067888383797 356s Stats: nIt(DAVIDSON) = 6 356s Energy at sites (3, 4) is -39.8068101134191 356s Stats: nIt(DAVIDSON) = 4 356s Energy at sites (2, 3) is -39.8067854950911 356s Stats: nIt(DAVIDSON) = 2 356s Energy at sites (1, 2) is -39.8067854940186 356s ****************************************************************** 356s *** Information on left sweep 1 of instruction 0: 356s *** Elapsed wall time = 0.102592 seconds 356s *** |--> S.join = 0.004825 seconds 356s *** |--> S.solve = 0.045523 seconds 356s *** |--> S.split = 0.009363 seconds 356s *** |--> Tensor update = 0.042655 seconds 356s *** |--> create = 0.004639 seconds 356s *** |--> destroy = 0.00193 seconds 356s *** |--> disk write = 0.012257 seconds 356s *** |--> disk read = 0.007207 seconds 356s *** |--> calc = 0.016543 seconds 356s *** Disk write bandwidth = 22.7014479847613 MB/s 356s *** Disk read bandwidth = 38.9949184061503 MB/s 356s *** Minimum energy = -39.8068101134191 356s *** Maximum discarded weight = 3.71270739015694e-06 356s ****************************************************************** 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (0, 1) is -39.8067854939763 356s Stats: nIt(DAVIDSON) = 2 356s Energy at sites (1, 2) is -39.8067854940186 356s Stats: nIt(DAVIDSON) = 3 356s Energy at sites (2, 3) is -39.8067854950935 356s Stats: nIt(DAVIDSON) = 6 356s Energy at sites (3, 4) is -39.8068101005342 356s Stats: nIt(DAVIDSON) = 5 356s Energy at sites (4, 5) is -39.8067888432724 356s Stats: nIt(DAVIDSON) = 3 356s Energy at sites (5, 6) is -39.8067870281959 356s Stats: nIt(DAVIDSON) = 1 356s Energy at sites (6, 7) is -39.8067870281831 357s ****************************************************************** 357s *** Information on right sweep 1 of instruction 0: 357s *** Elapsed wall time = 0.107836 seconds 357s *** |--> S.join = 0.003472 seconds 357s *** |--> S.solve = 0.048597 seconds 357s *** |--> S.split = 0.014933 seconds 357s *** |--> Tensor update = 0.04058 seconds 357s *** |--> create = 0.00482 seconds 357s *** |--> destroy = 0.001851 seconds 357s *** |--> disk write = 0.012086 seconds 357s *** |--> disk read = 0.008003 seconds 357s *** |--> calc = 0.013752 seconds 357s *** Disk write bandwidth = 23.1173305584069 MB/s 357s *** Disk read bandwidth = 34.7684178369635 MB/s 357s *** Minimum energy = -39.8068101005342 357s *** Maximum discarded weight = 3.7154397235082e-06 357s *** Energy difference with respect to previous leftright sweep = 7.6735062748412e-09 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (7, 8) is -39.8067870281811 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8067870281813 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -39.8067870281799 357s Stats: nIt(DAVIDSON) = 4 357s Energy at sites (4, 5) is -39.806788843252 357s Stats: nIt(DAVIDSON) = 6 357s Energy at sites (3, 4) is -39.8068101003529 357s Stats: nIt(DAVIDSON) = 4 357s Energy at sites (2, 3) is -39.8067854944695 357s Stats: nIt(DAVIDSON) = 2 357s Energy at sites (1, 2) is -39.8067854934181 357s ****************************************************************** 357s *** Information on left sweep 2 of instruction 0: 357s *** Elapsed wall time = 0.106131 seconds 357s *** |--> S.join = 0.003861 seconds 357s *** |--> S.solve = 0.051671 seconds 357s *** |--> S.split = 0.011526 seconds 357s *** |--> Tensor update = 0.038825 seconds 357s *** |--> create = 0.004626 seconds 357s *** |--> destroy = 0.001853 seconds 357s *** |--> disk write = 0.01118 seconds 357s *** |--> disk read = 0.00664600000000005 seconds 357s *** |--> calc = 0.014456 seconds 357s *** Disk write bandwidth = 24.8883406036868 MB/s 357s *** Disk read bandwidth = 42.0397317377226 MB/s 357s *** Minimum energy = -39.8068101003529 357s *** Maximum discarded weight = 3.71414207900587e-06 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (0, 1) is -39.8067854933756 357s Stats: nIt(DAVIDSON) = 2 357s Energy at sites (1, 2) is -39.8067854934182 357s Stats: nIt(DAVIDSON) = 3 357s Energy at sites (2, 3) is -39.8067854944716 357s Stats: nIt(DAVIDSON) = 6 357s Energy at sites (3, 4) is -39.8068101035458 357s Stats: nIt(DAVIDSON) = 5 357s Energy at sites (4, 5) is -39.8067888434473 357s Stats: nIt(DAVIDSON) = 3 357s Energy at sites (5, 6) is -39.8067870283224 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8067870283103 357s ****************************************************************** 357s *** Information on right sweep 2 of instruction 0: 357s *** Elapsed wall time = 0.101245 seconds 357s *** |--> S.join = 0.004503 seconds 357s *** |--> S.solve = 0.051749 seconds 357s *** |--> S.split = 0.008903 seconds 357s *** |--> Tensor update = 0.03583 seconds 357s *** |--> create = 0.004641 seconds 357s *** |--> destroy = 0.00191 seconds 357s *** |--> disk write = 0.011362 seconds 357s *** |--> disk read = 0.006228 seconds 357s *** |--> calc = 0.011623 seconds 357s *** Disk write bandwidth = 24.5903940440861 MB/s 357s *** Disk read bandwidth = 44.67752857245 MB/s 357s *** Minimum energy = -39.8068101035458 357s *** Maximum discarded weight = 3.71510719815915e-06 357s *** Energy difference with respect to previous leftright sweep = 1.27215571410488e-10 357s ****************************************************************** 357s *** Information on completed instruction 0: 357s *** The reduced virtual dimension DSU(2) = 30 357s *** The total number of reduced MPS variables = 1171 357s *** Minimum energy encountered during all instructions = -39.8068101134191 357s *** Minimum energy encountered during the last sweep = -39.8068101035458 357s *** Maximum discarded weight during the last sweep = 3.71510719815915e-06 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (7, 8) is -39.8067870283091 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8067870283091 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -39.8067870283091 357s Stats: nIt(DAVIDSON) = 4 357s Energy at sites (4, 5) is -39.806788843427 357s Stats: nIt(DAVIDSON) = 6 357s Energy at sites (3, 4) is -39.806812991475 357s Stats: nIt(DAVIDSON) = 4 357s Energy at sites (2, 3) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -39.8068131148422 357s ****************************************************************** 357s *** Information on left sweep 0 of instruction 1: 357s *** Elapsed wall time = 0.114116 seconds 357s *** |--> S.join = 0.006441 seconds 357s *** |--> S.solve = 0.054635 seconds 357s *** |--> S.split = 0.010414 seconds 357s *** |--> Tensor update = 0.042334 seconds 357s *** |--> create = 0.004718 seconds 357s *** |--> destroy = 0.00208 seconds 357s *** |--> disk write = 0.014373 seconds 357s *** |--> disk read = 0.007071 seconds 357s *** |--> calc = 0.014026 seconds 357s *** Disk write bandwidth = 60.4167575420819 MB/s 357s *** Disk read bandwidth = 39.5129482575175 MB/s 357s *** Minimum energy = -39.8068131148422 357s *** Maximum discarded weight = 0 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (0, 1) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (4, 5) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8068131148423 357s ****************************************************************** 357s *** Information on right sweep 0 of instruction 1: 357s *** Elapsed wall time = 0.088851 seconds 357s *** |--> S.join = 0.005261 seconds 357s *** |--> S.solve = 0.030672 seconds 357s *** |--> S.split = 0.009927 seconds 357s *** |--> Tensor update = 0.04272 seconds 357s *** |--> create = 0.004844 seconds 357s *** |--> destroy = 0.001834 seconds 357s *** |--> disk write = 0.013411 seconds 357s *** |--> disk read = 0.007215 seconds 357s *** |--> calc = 0.015339 seconds 357s *** Disk write bandwidth = 64.8359156910023 MB/s 357s *** Disk read bandwidth = 120.356210138925 MB/s 357s *** Minimum energy = -39.8068131148423 357s *** Maximum discarded weight = 0 357s *** Energy difference with respect to previous leftright sweep = 2.60865319958725e-05 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (7, 8) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (4, 5) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -39.8068131148422 357s ****************************************************************** 357s *** Information on left sweep 1 of instruction 1: 357s *** Elapsed wall time = 0.087593 seconds 357s *** |--> S.join = 0.003583 seconds 357s *** |--> S.solve = 0.025567 seconds 357s *** |--> S.split = 0.009869 seconds 357s *** |--> Tensor update = 0.048333 seconds 357s *** |--> create = 0.005272 seconds 357s *** |--> destroy = 0.001981 seconds 357s *** |--> disk write = 0.01634 seconds 357s *** |--> disk read = 0.007306 seconds 357s *** |--> calc = 0.017352 seconds 357s *** Disk write bandwidth = 53.1438222859451 MB/s 357s *** Disk read bandwidth = 119.013751072 MB/s 357s *** Minimum energy = -39.8068131148423 357s *** Maximum discarded weight = 0 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (0, 1) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -39.8068131148422 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (4, 5) is -39.8068131148421 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (5, 6) is -39.8068131148423 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (6, 7) is -39.8068131148422 357s ****************************************************************** 357s *** Information on right sweep 1 of instruction 1: 357s *** Elapsed wall time = 0.105348 seconds 357s *** |--> S.join = 0.010274 seconds 357s *** |--> S.solve = 0.03826 seconds 357s *** |--> S.split = 0.011001 seconds 357s *** |--> Tensor update = 0.045524 seconds 357s *** |--> create = 0.004752 seconds 357s *** |--> destroy = 0.002041 seconds 357s *** |--> disk write = 0.015373 seconds 357s *** |--> disk read = 0.008522 seconds 357s *** |--> calc = 0.014767 seconds 357s *** Disk write bandwidth = 56.5611439102343 MB/s 357s *** Disk read bandwidth = 101.897448504147 MB/s 357s *** Minimum energy = -39.8068131148423 357s *** Maximum discarded weight = 0 357s *** Energy difference with respect to previous leftright sweep = 9.9475983006414e-14 357s ****************************************************************** 357s *** Information on completed instruction 1: 357s *** The reduced virtual dimension DSU(2) = 1000 357s *** The total number of reduced MPS variables = 3039 357s *** Minimum energy encountered during all instructions = -39.8068131148423 357s *** Minimum energy encountered during the last sweep = -39.8068131148423 357s *** Maximum discarded weight during the last sweep = 0 357s ****************************************************************** 357s ******************************************** 357s *** 2-RDM and Correlations calculation *** 357s ******************************************** 357s N(N-1) = 90 357s Double trace of DMRG 2-RDM = 90.0000000000001 357s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148422 357s NOON of irrep A1 = [ 1.9999666550405 , 1.98461561850937 , 1.97509346939279 , 0.0231250679963682 , 0.020762100923276 ]. 357s NOON of irrep B1 = [ 1.97509347206646 , 0.0231250720259599 ]. 357s NOON of irrep B2 = [ 1.9750934720121 , 0.0231250720331839 ]. 357s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264725938712 , 0.0847582848060535 , 0.120934371456659 , 0.113929828695691 , 0.107031841043845 , 0.108124273263666 , 0.10368994173371 , 0.1081242732691 , 0.103689941626854 ]. 357s Idistance(0) = 0.834026521796116 357s Idistance(1) = 2.05210403084285 357s Idistance(2) = 7.44397986959777 357s *************************************************** 357s *** Timing information 2-RDM and Correlations *** 357s *************************************************** 357s *** Elapsed wall time = 0.181599 seconds 357s *** |--> MPS gauge change = 0.037182 seconds 357s *** |--> Diagram calc = 0.01857 seconds 357s *** |--> Tensor update = 0.125042 seconds 357s *** |--> create = 0.010979 seconds 357s *** |--> destroy = 0.005349 seconds 357s *** |--> disk write = 0.033637 seconds 357s *** |--> disk read = 0.019736 seconds 357s *** |--> calc = 0.054933 seconds 357s *** Disk write bandwidth = 52.2918705708186 MB/s 357s *** Disk read bandwidth = 89.123512889675 MB/s 357s *************************************************** 357s FCI::Startup : Number of variables in the FCI vector = 4076 357s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 358s FCI::matvec : Wall time = 0.490046 seconds 358s FCI::matvec : Wall time = 0.515286 seconds 359s FCI::matvec : Wall time = 0.532613 seconds 359s FCI::matvec : Wall time = 0.424645 seconds 360s FCI::matvec : Wall time = 0.469769 seconds 360s FCI::matvec : Wall time = 0.366456 seconds 360s FCI::matvec : Wall time = 0.217434 seconds 361s FCI::matvec : Wall time = 0.427107 seconds 361s FCI::matvec : Wall time = 0.561294 seconds 362s FCI::matvec : Wall time = 0.565251 seconds 362s FCI::matvec : Wall time = 0.589474 seconds 363s FCI::matvec : Wall time = 0.10045 seconds 363s FCI::matvec : Wall time = 0.013564 seconds 363s FCI::matvec : Wall time = 0.025211 seconds 363s FCI::matvec : Wall time = 0.47843 seconds 364s FCI::matvec : Wall time = 0.470438 seconds 364s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 364s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -3.982156042849e-19 and intended S(S+1) = 0 368s FCI::Fill2RDM : Wall time = 4.806007 seconds 368s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 368s Info on DMRG::operators rm call to system: 0 368s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.180586885376763e-06 368s ================> Did test 3 succeed : yes 368s 369s autopkgtest [02:36:22]: test pytest: -----------------------] 373s pytest PASS 373s autopkgtest [02:36:26]: test pytest: - - - - - - - - - - results - - - - - - - - - - 377s autopkgtest [02:36:30]: test bintest: preparing testbed 379s Reading package lists... 379s Building dependency tree... 379s Reading state information... 379s Solving dependencies... 380s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 392s autopkgtest [02:36:45]: test bintest: [----------------------- 394s 394s SRCDIR="$(pwd)" 394s cd $AUTOPKGTEST_TMP 394s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 394s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 394s 394s chemps2 --file=bintest.input 394s 394s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 394s 394s FCIDUMP = N2.CCPVDZ.FCIDUMP 394s GROUP = d2h 394s MULTIPLICITY = 1 394s NELECTRONS = 14 394s IRREP = Ag 394s EXCITATION = 0 394s SWEEP_STATES = [ 500 ; 1000 ] 394s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 394s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 394s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 394s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 394s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 394s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 394s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 394s SCF_STATE_AVG = FALSE 394s SCF_DIIS_THR = 0.01 394s SCF_GRAD_THR = 1e-07 394s SCF_MAX_ITER = 50 394s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 394s SCF_MOLDEN = 394s CASPT2_CALC = TRUE 394s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 394s CASPT2_IPEA = 0 394s CASPT2_IMAG = 0 394s CASPT2_CHECKPT = TRUE 394s CASPT2_CUMUL = FALSE 394s PRINT_CORR = FALSE 394s TMP_FOLDER = /tmp 394s 394s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 394s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 394s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 394s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 394s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 394s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 394s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 395s EdmistonRuedenberg::Optimize : Cost function at start = 6.13188017469634 395s Cost function at stop = 6.99966515471459 395s Gradient norm = 8.43818607364689e-16 after 8 iterations. 395s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.283357074619321 395s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653997 395s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 395s 395s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 395s Copyright (C) 2013-2021 Sebastian Wouters 395s 395s This program is free software; you can redistribute it and/or modify 395s it under the terms of the GNU General Public License as published by 395s the Free Software Foundation; either version 2 of the License, or 395s (at your option) any later version. 395s 395s This program is distributed in the hope that it will be useful, 395s but WITHOUT ANY WARRANTY; without even the implied warranty of 395s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 395s GNU General Public License for more details. 395s 395s You should have received a copy of the GNU General Public License along 395s with this program; if not, write to the Free Software Foundation, Inc., 395s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 395s 396s Stats: nIt(DAVIDSON) = 8 396s Energy at sites (10, 11) is -102.23450626579 396s Stats: nIt(DAVIDSON) = 13 396s Energy at sites (9, 10) is -103.002404261523 396s Stats: nIt(DAVIDSON) = 15 396s Energy at sites (8, 9) is -103.73365029879 396s Stats: nIt(DAVIDSON) = 17 396s Energy at sites (7, 8) is -105.795316523615 396s Stats: nIt(DAVIDSON) = 43 396s Energy at sites (6, 7) is -107.330033311976 399s Stats: nIt(DAVIDSON) = 42 399s Energy at sites (5, 6) is -109.099682905785 400s Stats: nIt(DAVIDSON) = 8 400s Energy at sites (4, 5) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (3, 4) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (2, 3) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (1, 2) is -109.099687575556 400s ****************************************************************** 400s *** Information on left sweep 0 of instruction 0: 400s *** Elapsed wall time = 4.358893 seconds 400s *** |--> S.join = 0.007408 seconds 400s *** |--> S.solve = 4.077005 seconds 400s *** |--> S.split = 0.038025 seconds 400s *** |--> Tensor update = 0.235712 seconds 400s *** |--> create = 0.027438 seconds 400s *** |--> destroy = 0.005128 seconds 400s *** |--> disk write = 0.059426 seconds 400s *** |--> disk read = 0.02142 seconds 400s *** |--> calc = 0.122126 seconds 400s *** Disk write bandwidth = 318.968929549724 MB/s 400s *** Disk read bandwidth = 885.061768034037 MB/s 400s *** Minimum energy = -109.099687575556 400s *** Maximum discarded weight = 0 400s ****************************************************************** 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (0, 1) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (1, 2) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (2, 3) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (3, 4) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (4, 5) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (5, 6) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (6, 7) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (7, 8) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (8, 9) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (9, 10) is -109.099687575556 400s ****************************************************************** 400s *** Information on right sweep 0 of instruction 0: 400s *** Elapsed wall time = 0.467896 seconds 400s *** |--> S.join = 0.011597 seconds 400s *** |--> S.solve = 0.207668 seconds 400s *** |--> S.split = 0.030462 seconds 400s *** |--> Tensor update = 0.217614 seconds 400s *** |--> create = 0.025078 seconds 400s *** |--> destroy = 0.004763 seconds 400s *** |--> disk write = 0.060673 seconds 400s *** |--> disk read = 0.021465 seconds 400s *** |--> calc = 0.10546 seconds 400s *** Disk write bandwidth = 312.462266103358 MB/s 400s *** Disk read bandwidth = 883.067673301741 MB/s 400s *** Minimum energy = -109.099687575556 400s *** Maximum discarded weight = 0 400s *** Energy difference with respect to previous leftright sweep = 109.099687575556 400s ****************************************************************** 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (10, 11) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (9, 10) is -109.099687575556 400s Stats: nIt(DAVIDSON) = 1 400s Energy at sites (8, 9) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (7, 8) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (6, 7) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (5, 6) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (4, 5) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (3, 4) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (2, 3) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (1, 2) is -109.099687575556 401s ****************************************************************** 401s *** Information on left sweep 1 of instruction 0: 401s *** Elapsed wall time = 0.466303 seconds 401s *** |--> S.join = 0.010582 seconds 401s *** |--> S.solve = 0.202646 seconds 401s *** |--> S.split = 0.028617 seconds 401s *** |--> Tensor update = 0.223394 seconds 401s *** |--> create = 0.027262 seconds 401s *** |--> destroy = 0.005482 seconds 401s *** |--> disk write = 0.058956 seconds 401s *** |--> disk read = 0.0251680000000001 seconds 401s *** |--> calc = 0.106338 seconds 401s *** Disk write bandwidth = 321.511764831771 MB/s 401s *** Disk read bandwidth = 753.259022222227 MB/s 401s *** Minimum energy = -109.099687575556 401s *** Maximum discarded weight = 0 401s ****************************************************************** 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (0, 1) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (1, 2) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (2, 3) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (3, 4) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (4, 5) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (5, 6) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (6, 7) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (7, 8) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (8, 9) is -109.099687575556 401s Stats: nIt(DAVIDSON) = 1 401s Energy at sites (9, 10) is -109.099687575556 401s ****************************************************************** 401s *** Information on right sweep 1 of instruction 0: 401s *** Elapsed wall time = 0.437617 seconds 401s *** |--> S.join = 0.008651 seconds 401s *** |--> S.solve = 0.193262 seconds 401s *** |--> S.split = 0.025143 seconds 401s *** |--> Tensor update = 0.210005 seconds 401s *** |--> create = 0.025655 seconds 401s *** |--> destroy = 0.005398 seconds 401s *** |--> disk write = 0.057435 seconds 401s *** |--> disk read = 0.023814 seconds 401s *** |--> calc = 0.097519 seconds 401s *** Disk write bandwidth = 330.077880583078 MB/s 401s *** Disk read bandwidth = 795.962358588304 MB/s 401s *** Minimum energy = -109.099687575556 401s *** Maximum discarded weight = 0 401s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 401s ****************************************************************** 401s *** Information on completed instruction 0: 401s *** The reduced virtual dimension DSU(2) = 500 401s *** The total number of reduced MPS variables = 42088 401s *** Minimum energy encountered during all instructions = -109.099687575556 401s *** Minimum energy encountered during the last sweep = -109.099687575556 401s *** Maximum discarded weight during the last sweep = 0 401s ****************************************************************** 401s Stats: nIt(DAVIDSON) = 6 401s Energy at sites (10, 11) is -109.099687575557 401s Stats: nIt(DAVIDSON) = 8 401s Energy at sites (9, 10) is -109.09968757556 401s Stats: nIt(DAVIDSON) = 8 401s Energy at sites (8, 9) is -109.099687575561 401s Stats: nIt(DAVIDSON) = 10 401s Energy at sites (7, 8) is -109.099687575563 402s Stats: nIt(DAVIDSON) = 15 402s Energy at sites (6, 7) is -109.099687575568 403s Stats: nIt(DAVIDSON) = 14 403s Energy at sites (5, 6) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 9 403s Energy at sites (4, 5) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (3, 4) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (2, 3) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (1, 2) is -109.099687575573 403s ****************************************************************** 403s *** Information on left sweep 0 of instruction 1: 403s *** Elapsed wall time = 1.731823 seconds 403s *** |--> S.join = 0.007363 seconds 403s *** |--> S.solve = 1.486152 seconds 403s *** |--> S.split = 0.022469 seconds 403s *** |--> Tensor update = 0.214921 seconds 403s *** |--> create = 0.025412 seconds 403s *** |--> destroy = 0.005726 seconds 403s *** |--> disk write = 0.05851 seconds 403s *** |--> disk read = 0.022932 seconds 403s *** |--> calc = 0.10217 seconds 403s *** Disk write bandwidth = 323.962529608988 MB/s 403s *** Disk read bandwidth = 826.706047064759 MB/s 403s *** Minimum energy = -109.099687575573 403s *** Maximum discarded weight = 0 403s ****************************************************************** 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (0, 1) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (1, 2) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (2, 3) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (3, 4) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (4, 5) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (5, 6) is -109.099687575573 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (6, 7) is -109.099687575573 404s Stats: nIt(DAVIDSON) = 1 404s Energy at sites (7, 8) is -109.099687575573 404s Stats: nIt(DAVIDSON) = 1 404s Energy at sites (8, 9) is -109.099687575573 404s Stats: nIt(DAVIDSON) = 1 404s Energy at sites (9, 10) is -109.099687575573 404s ****************************************************************** 404s *** Information on right sweep 0 of instruction 1: 404s *** Elapsed wall time = 0.468313 seconds 404s *** |--> S.join = 0.00923 seconds 404s *** |--> S.solve = 0.196738 seconds 404s *** |--> S.split = 0.02576 seconds 404s *** |--> Tensor update = 0.236088 seconds 404s *** |--> create = 0.025128 seconds 404s *** |--> destroy = 0.005036 seconds 404s *** |--> disk write = 0.057948 seconds 404s *** |--> disk read = 0.023815 seconds 404s *** |--> calc = 0.124012 seconds 404s *** Disk write bandwidth = 327.155778823929 MB/s 404s *** Disk read bandwidth = 795.928935856472 MB/s 404s *** Minimum energy = -109.099687575573 404s *** Maximum discarded weight = 0 404s *** Energy difference with respect to previous leftright sweep = 1.70814473676728e-11 404s ****************************************************************** 404s *** Information on completed instruction 1: 404s *** The reduced virtual dimension DSU(2) = 1000 404s *** The total number of reduced MPS variables = 42088 404s *** Minimum energy encountered during all instructions = -109.099687575573 404s *** Minimum energy encountered during the last sweep = -109.099687575573 404s *** Maximum discarded weight during the last sweep = 0 404s ****************************************************************** 404s ******************************************** 404s *** 2-RDM and Correlations calculation *** 404s ******************************************** 404s N(N-1) = 90 404s Double trace of DMRG 2-RDM = 89.9999999999999 404s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 404s NOON of irrep Ag = [ 1.99138016939333 , 1.97745435178434 , 0.00881882832726057 , 0.00388042269317434 ]. 404s NOON of irrep B2g = [ 0.0590230249079112 ]. 404s NOON of irrep B3g = [ 0.0590230249079104 ]. 404s NOON of irrep B1u = [ 1.97882815432516 , 0.0197796460315911 , 0.00616290734205414 , 0.000472709373750442 ]. 404s NOON of irrep B2u = [ 1.94758838045676 ]. 404s NOON of irrep B3u = [ 1.94758838045676 ]. 404s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928047216 , 1.34276475236815 , 0.843681999451517 , 1.11065680508651 , 0.219549550727679 , 0.219549550727677 , 0.840595716060826 , 1.38528984303572 , 1.1145442340782 , 0.65184665371067 , 0.205893588661332 , 0.205893588661334 ]. 404s Idistance(0) = 8.15621982459303 404s Idistance(1) = 11.0458235000864 404s Idistance(2) = 19.6814544479071 404s *************************************************** 404s *** Timing information 2-RDM and Correlations *** 404s *************************************************** 404s *** Elapsed wall time = 0.640692 seconds 404s *** |--> MPS gauge change = 0.033976 seconds 404s *** |--> Diagram calc = 0.100448 seconds 404s *** |--> Tensor update = 0.504709 seconds 404s *** |--> create = 0.054897 seconds 404s *** |--> destroy = 0.012415 seconds 404s *** |--> disk write = 0.120278 seconds 404s *** |--> disk read = 0.050063 seconds 404s *** |--> calc = 0.26652 seconds 404s *** Disk write bandwidth = 315.410681441185 MB/s 404s *** Disk read bandwidth = 757.784510364597 MB/s 404s *************************************************** 404s Info on DMRG::operators rm call to system: 0 405s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383479 406s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 406s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996937507 406s EdmistonRuedenberg::Optimize : Cost function at start = 7.13135590714053 407s Cost function at stop = 7.43226221253534 407s Gradient norm = 1.02587434121038e-13 after 7 iterations. 407s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.253310787455614 407s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659834569 407s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 407s 407s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 407s Copyright (C) 2013-2021 Sebastian Wouters 407s 407s This program is free software; you can redistribute it and/or modify 407s it under the terms of the GNU General Public License as published by 407s the Free Software Foundation; either version 2 of the License, or 407s (at your option) any later version. 407s 407s This program is distributed in the hope that it will be useful, 407s but WITHOUT ANY WARRANTY; without even the implied warranty of 407s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 407s GNU General Public License for more details. 407s 407s You should have received a copy of the GNU General Public License along 407s with this program; if not, write to the Free Software Foundation, Inc., 407s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 407s 407s Stats: nIt(DAVIDSON) = 8 407s Energy at sites (10, 11) is -102.507233942412 407s Stats: nIt(DAVIDSON) = 17 407s Energy at sites (9, 10) is -102.686009408375 407s Stats: nIt(DAVIDSON) = 27 407s Energy at sites (8, 9) is -103.954270959109 407s Stats: nIt(DAVIDSON) = 19 407s Energy at sites (7, 8) is -105.281065418263 408s Stats: nIt(DAVIDSON) = 25 408s Energy at sites (6, 7) is -107.859999365366 410s Stats: nIt(DAVIDSON) = 31 410s Energy at sites (5, 6) is -109.143307315157 410s Stats: nIt(DAVIDSON) = 8 410s Energy at sites (4, 5) is -109.143312452711 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (3, 4) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.143312452711 411s ****************************************************************** 411s *** Information on left sweep 0 of instruction 0: 411s *** Elapsed wall time = 3.560531 seconds 411s *** |--> S.join = 0.014342 seconds 411s *** |--> S.solve = 3.229667 seconds 411s *** |--> S.split = 0.026326 seconds 411s *** |--> Tensor update = 0.289638 seconds 411s *** |--> create = 0.028804 seconds 411s *** |--> destroy = 0.005389 seconds 411s *** |--> disk write = 0.078132 seconds 411s *** |--> disk read = 0.026563 seconds 411s *** |--> calc = 0.15028 seconds 411s *** Disk write bandwidth = 242.602872157655 MB/s 411s *** Disk read bandwidth = 713.70037538264 MB/s 411s *** Minimum energy = -109.143312452711 411s *** Maximum discarded weight = 0 411s ****************************************************************** 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (0, 1) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (3, 4) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (4, 5) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (5, 6) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (6, 7) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (7, 8) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (8, 9) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (9, 10) is -109.143312452711 411s ****************************************************************** 411s *** Information on right sweep 0 of instruction 0: 411s *** Elapsed wall time = 0.624896 seconds 411s *** |--> S.join = 0.017163 seconds 411s *** |--> S.solve = 0.29133 seconds 411s *** |--> S.split = 0.03562 seconds 411s *** |--> Tensor update = 0.28019 seconds 411s *** |--> create = 0.026908 seconds 411s *** |--> destroy = 0.007238 seconds 411s *** |--> disk write = 0.073308 seconds 411s *** |--> disk read = 0.037766 seconds 411s *** |--> calc = 0.134643 seconds 411s *** Disk write bandwidth = 258.607833678303 MB/s 411s *** Disk read bandwidth = 501.907737314565 MB/s 411s *** Minimum energy = -109.143312452711 411s *** Maximum discarded weight = 0 411s *** Energy difference with respect to previous leftright sweep = 109.143312452711 411s ****************************************************************** 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (10, 11) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (9, 10) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (8, 9) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (7, 8) is -109.143312452711 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (6, 7) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (5, 6) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (4, 5) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (3, 4) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (2, 3) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (1, 2) is -109.143312452711 412s ****************************************************************** 412s *** Information on left sweep 1 of instruction 0: 412s *** Elapsed wall time = 0.919556 seconds 412s *** |--> S.join = 0.022994 seconds 412s *** |--> S.solve = 0.452917 seconds 412s *** |--> S.split = 0.063359 seconds 412s *** |--> Tensor update = 0.379514 seconds 412s *** |--> create = 0.036001 seconds 412s *** |--> destroy = 0.006183 seconds 412s *** |--> disk write = 0.094477 seconds 412s *** |--> disk read = 0.030046 seconds 412s *** |--> calc = 0.212613 seconds 412s *** Disk write bandwidth = 200.631345273684 MB/s 412s *** Disk read bandwidth = 630.96662022529 MB/s 412s *** Minimum energy = -109.143312452711 412s *** Maximum discarded weight = 0 412s ****************************************************************** 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (0, 1) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (1, 2) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (2, 3) is -109.143312452711 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (3, 4) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (4, 5) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (5, 6) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (6, 7) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (7, 8) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (8, 9) is -109.143312452711 413s Stats: nIt(DAVIDSON) = 1 413s Energy at sites (9, 10) is -109.143312452711 413s ****************************************************************** 413s *** Information on right sweep 1 of instruction 0: 413s *** Elapsed wall time = 0.992026 seconds 413s *** |--> S.join = 0.021863 seconds 413s *** |--> S.solve = 0.468087 seconds 413s *** |--> S.split = 0.097971 seconds 413s *** |--> Tensor update = 0.403361 seconds 413s *** |--> create = 0.030746 seconds 413s *** |--> destroy = 0.009503 seconds 413s *** |--> disk write = 0.098349 seconds 413s *** |--> disk read = 0.036056 seconds 413s *** |--> calc = 0.228533 seconds 413s *** Disk write bandwidth = 192.76274360989 MB/s 413s *** Disk read bandwidth = 525.711327030782 MB/s 413s *** Minimum energy = -109.143312452711 413s *** Maximum discarded weight = 0 413s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 413s ****************************************************************** 413s *** Information on completed instruction 0: 413s *** The reduced virtual dimension DSU(2) = 500 413s *** The total number of reduced MPS variables = 42088 413s *** Minimum energy encountered during all instructions = -109.143312452711 413s *** Minimum energy encountered during the last sweep = -109.143312452711 413s *** Maximum discarded weight during the last sweep = 0 413s ****************************************************************** 413s Stats: nIt(DAVIDSON) = 6 413s Energy at sites (10, 11) is -109.143312452712 413s Stats: nIt(DAVIDSON) = 9 413s Energy at sites (9, 10) is -109.143312452716 413s Stats: nIt(DAVIDSON) = 9 413s Energy at sites (8, 9) is -109.143312452717 413s Stats: nIt(DAVIDSON) = 11 414s Energy at sites (7, 8) is -109.143312452719 414s Stats: nIt(DAVIDSON) = 15 414s Energy at sites (6, 7) is -109.143312452723 415s Stats: nIt(DAVIDSON) = 15 415s Energy at sites (5, 6) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 8 416s Energy at sites (4, 5) is -109.143312452727 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (3, 4) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (2, 3) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (1, 2) is -109.143312452728 416s ****************************************************************** 416s *** Information on left sweep 0 of instruction 1: 416s *** Elapsed wall time = 3.059917 seconds 416s *** |--> S.join = 0.015958 seconds 416s *** |--> S.solve = 2.661024 seconds 416s *** |--> S.split = 0.050406 seconds 416s *** |--> Tensor update = 0.330621 seconds 416s *** |--> create = 0.031325 seconds 416s *** |--> destroy = 0.004612 seconds 416s *** |--> disk write = 0.07546 seconds 416s *** |--> disk read = 0.030941 seconds 416s *** |--> calc = 0.1881 seconds 416s *** Disk write bandwidth = 251.193315762283 MB/s 416s *** Disk read bandwidth = 612.715266839762 MB/s 416s *** Minimum energy = -109.143312452728 416s *** Maximum discarded weight = 0 416s ****************************************************************** 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (0, 1) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (1, 2) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (2, 3) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (3, 4) is -109.143312452728 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (4, 5) is -109.143312452728 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (5, 6) is -109.143312452728 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (6, 7) is -109.143312452728 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (7, 8) is -109.143312452728 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (8, 9) is -109.143312452728 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (9, 10) is -109.143312452728 417s ****************************************************************** 417s *** Information on right sweep 0 of instruction 1: 417s *** Elapsed wall time = 0.788831 seconds 417s *** |--> S.join = 0.01936 seconds 417s *** |--> S.solve = 0.333808 seconds 417s *** |--> S.split = 0.053793 seconds 417s *** |--> Tensor update = 0.38113 seconds 417s *** |--> create = 0.028083 seconds 417s *** |--> destroy = 0.004809 seconds 417s *** |--> disk write = 0.104883 seconds 417s *** |--> disk read = 0.034466 seconds 417s *** |--> calc = 0.208561 seconds 417s *** Disk write bandwidth = 180.754012292641 MB/s 417s *** Disk read bandwidth = 549.963662955431 MB/s 417s *** Minimum energy = -109.143312452728 417s *** Maximum discarded weight = 0 417s *** Energy difference with respect to previous leftright sweep = 1.65982783073559e-11 417s ****************************************************************** 417s *** Information on completed instruction 1: 417s *** The reduced virtual dimension DSU(2) = 1000 417s *** The total number of reduced MPS variables = 42088 417s *** Minimum energy encountered during all instructions = -109.143312452728 417s *** Minimum energy encountered during the last sweep = -109.143312452728 417s *** Maximum discarded weight during the last sweep = 0 417s ****************************************************************** 417s ******************************************** 417s *** 2-RDM and Correlations calculation *** 417s ******************************************** 418s N(N-1) = 90 418s Double trace of DMRG 2-RDM = 90.0000000000003 418s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 418s NOON of irrep Ag = [ 1.98934081800552 , 1.9754358934028 , 0.00997224133121488 , 0.00429459168753467 ]. 418s NOON of irrep B2g = [ 0.0716418903085705 ]. 418s NOON of irrep B3g = [ 0.0716418903079872 ]. 418s NOON of irrep B1u = [ 1.9777603762052 , 0.0224295801806612 , 0.00741953549907058 , 0.000592114463032165 ]. 418s NOON of irrep B2u = [ 1.93473553430471 ]. 418s NOON of irrep B3u = [ 1.93473553430372 ]. 418s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573553 , 1.35495486999333 , 1.17745864479748 , 0.911363901453662 , 0.255601236522852 , 0.255601236520933 , 0.693543029917778 , 1.13226800428528 , 1.38170397640051 , 0.689762987046794 , 0.243176982771027 , 0.243176982773782 ]. 418s Idistance(0) = 8.76697176634895 418s Idistance(1) = 11.6059903473055 418s Idistance(2) = 19.8581211348221 418s *************************************************** 418s *** Timing information 2-RDM and Correlations *** 418s *************************************************** 418s *** Elapsed wall time = 1.123272 seconds 418s *** |--> MPS gauge change = 0.133721 seconds 418s *** |--> Diagram calc = 0.18006 seconds 418s *** |--> Tensor update = 0.805518 seconds 418s *** |--> create = 0.0665789999999999 seconds 418s *** |--> destroy = 0.011605 seconds 418s *** |--> disk write = 0.16773 seconds 418s *** |--> disk read = 0.066222 seconds 418s *** |--> calc = 0.492592 seconds 418s *** Disk write bandwidth = 226.178775069354 MB/s 418s *** Disk read bandwidth = 572.875569182187 MB/s 418s *************************************************** 418s Info on DMRG::operators rm call to system: 0 419s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626271504 420s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 420s DMRGSCF::augmentedHessianNR : Norm of the update = 0.5909869473124 420s EdmistonRuedenberg::Optimize : Cost function at start = 7.35645017646335 421s Cost function at stop = 7.72294718492771 421s Gradient norm = 9.78158960143309e-10 after 6 iterations. 421s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.581916442741942 421s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.42406255833971 421s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 421s 421s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 421s Copyright (C) 2013-2021 Sebastian Wouters 421s 421s This program is free software; you can redistribute it and/or modify 421s it under the terms of the GNU General Public License as published by 421s the Free Software Foundation; either version 2 of the License, or 421s (at your option) any later version. 421s 421s This program is distributed in the hope that it will be useful, 421s but WITHOUT ANY WARRANTY; without even the implied warranty of 421s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 421s GNU General Public License for more details. 421s 421s You should have received a copy of the GNU General Public License along 421s with this program; if not, write to the Free Software Foundation, Inc., 421s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 421s 422s Stats: nIt(DAVIDSON) = 7 422s Energy at sites (10, 11) is -101.859955189837 422s Stats: nIt(DAVIDSON) = 18 422s Energy at sites (9, 10) is -102.423714412516 422s Stats: nIt(DAVIDSON) = 17 422s Energy at sites (8, 9) is -103.408994896597 422s Stats: nIt(DAVIDSON) = 19 422s Energy at sites (7, 8) is -105.645349938582 422s Stats: nIt(DAVIDSON) = 25 422s Energy at sites (6, 7) is -107.727062588132 424s Stats: nIt(DAVIDSON) = 32 424s Energy at sites (5, 6) is -109.149359170623 424s Stats: nIt(DAVIDSON) = 11 424s Energy at sites (4, 5) is -109.14937860707 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (3, 4) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (2, 3) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (1, 2) is -109.14937860707 425s ****************************************************************** 425s *** Information on left sweep 0 of instruction 0: 425s *** Elapsed wall time = 3.081152 seconds 425s *** |--> S.join = 0.008718 seconds 425s *** |--> S.solve = 2.815834 seconds 425s *** |--> S.split = 0.026606 seconds 425s *** |--> Tensor update = 0.229424 seconds 425s *** |--> create = 0.025457 seconds 425s *** |--> destroy = 0.006587 seconds 425s *** |--> disk write = 0.071692 seconds 425s *** |--> disk read = 0.027887 seconds 425s *** |--> calc = 0.0976200000000001 seconds 425s *** Disk write bandwidth = 264.395575621016 MB/s 425s *** Disk read bandwidth = 679.815794861013 MB/s 425s *** Minimum energy = -109.14937860707 425s *** Maximum discarded weight = 0 425s ****************************************************************** 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (0, 1) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (1, 2) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (2, 3) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (3, 4) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (4, 5) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (5, 6) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (6, 7) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (7, 8) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (8, 9) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (9, 10) is -109.14937860707 425s ****************************************************************** 425s *** Information on right sweep 0 of instruction 0: 425s *** Elapsed wall time = 0.42583 seconds 425s *** |--> S.join = 0.009755 seconds 425s *** |--> S.solve = 0.181545 seconds 425s *** |--> S.split = 0.026573 seconds 425s *** |--> Tensor update = 0.207446 seconds 425s *** |--> create = 0.02878 seconds 425s *** |--> destroy = 0.005487 seconds 425s *** |--> disk write = 0.057876 seconds 425s *** |--> disk read = 0.026089 seconds 425s *** |--> calc = 0.089029 seconds 425s *** Disk write bandwidth = 327.562773365282 MB/s 425s *** Disk read bandwidth = 726.553244946984 MB/s 425s *** Minimum energy = -109.14937860707 425s *** Maximum discarded weight = 0 425s *** Energy difference with respect to previous leftright sweep = 109.14937860707 425s ****************************************************************** 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (10, 11) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (9, 10) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (8, 9) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (7, 8) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (6, 7) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (5, 6) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (4, 5) is -109.14937860707 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (3, 4) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (2, 3) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (1, 2) is -109.14937860707 426s ****************************************************************** 426s *** Information on left sweep 1 of instruction 0: 426s *** Elapsed wall time = 0.533113 seconds 426s *** |--> S.join = 0.011858 seconds 426s *** |--> S.solve = 0.233072 seconds 426s *** |--> S.split = 0.028967 seconds 426s *** |--> Tensor update = 0.258675 seconds 426s *** |--> create = 0.026071 seconds 426s *** |--> destroy = 0.006115 seconds 426s *** |--> disk write = 0.074253 seconds 426s *** |--> disk read = 0.029505 seconds 426s *** |--> calc = 0.122342 seconds 426s *** Disk write bandwidth = 255.276522260675 MB/s 426s *** Disk read bandwidth = 642.535945476667 MB/s 426s *** Minimum energy = -109.14937860707 426s *** Maximum discarded weight = 0 426s ****************************************************************** 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (0, 1) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (1, 2) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (2, 3) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (3, 4) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (4, 5) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (5, 6) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (6, 7) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (7, 8) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (8, 9) is -109.14937860707 426s Stats: nIt(DAVIDSON) = 1 426s Energy at sites (9, 10) is -109.14937860707 426s ****************************************************************** 426s *** Information on right sweep 1 of instruction 0: 426s *** Elapsed wall time = 0.500401 seconds 426s *** |--> S.join = 0.009386 seconds 426s *** |--> S.solve = 0.222604 seconds 426s *** |--> S.split = 0.028468 seconds 426s *** |--> Tensor update = 0.238775 seconds 426s *** |--> create = 0.02527 seconds 426s *** |--> destroy = 0.00688 seconds 426s *** |--> disk write = 0.067359 seconds 426s *** |--> disk read = 0.027431 seconds 426s *** |--> calc = 0.111627 seconds 426s *** Disk write bandwidth = 281.447513640183 MB/s 426s *** Disk read bandwidth = 691.00826099748 MB/s 426s *** Minimum energy = -109.14937860707 426s *** Maximum discarded weight = 0 426s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 426s ****************************************************************** 426s *** Information on completed instruction 0: 426s *** The reduced virtual dimension DSU(2) = 500 426s *** The total number of reduced MPS variables = 42088 426s *** Minimum energy encountered during all instructions = -109.14937860707 426s *** Minimum energy encountered during the last sweep = -109.14937860707 426s *** Maximum discarded weight during the last sweep = 0 426s ****************************************************************** 426s Stats: nIt(DAVIDSON) = 6 426s Energy at sites (10, 11) is -109.149378607072 426s Stats: nIt(DAVIDSON) = 8 426s Energy at sites (9, 10) is -109.149378607074 426s Stats: nIt(DAVIDSON) = 9 426s Energy at sites (8, 9) is -109.149378607075 426s Stats: nIt(DAVIDSON) = 11 426s Energy at sites (7, 8) is -109.149378607076 426s Stats: nIt(DAVIDSON) = 14 426s Energy at sites (6, 7) is -109.149378607079 427s Stats: nIt(DAVIDSON) = 16 427s Energy at sites (5, 6) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 8 428s Energy at sites (4, 5) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (3, 4) is -109.149378607083 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (2, 3) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (1, 2) is -109.149378607082 428s ****************************************************************** 428s *** Information on left sweep 0 of instruction 1: 428s *** Elapsed wall time = 1.837271 seconds 428s *** |--> S.join = 0.009867 seconds 428s *** |--> S.solve = 1.580685 seconds 428s *** |--> S.split = 0.027615 seconds 428s *** |--> Tensor update = 0.21844 seconds 428s *** |--> create = 0.026143 seconds 428s *** |--> destroy = 0.006259 seconds 428s *** |--> disk write = 0.064463 seconds 428s *** |--> disk read = 0.025897 seconds 428s *** |--> calc = 0.095476 seconds 428s *** Disk write bandwidth = 294.045384289001 MB/s 428s *** Disk read bandwidth = 732.054796744374 MB/s 428s *** Minimum energy = -109.149378607083 428s *** Maximum discarded weight = 0 428s ****************************************************************** 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (0, 1) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (1, 2) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (2, 3) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (3, 4) is -109.149378607083 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (4, 5) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (5, 6) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (6, 7) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (7, 8) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (8, 9) is -109.149378607082 428s Stats: nIt(DAVIDSON) = 1 428s Energy at sites (9, 10) is -109.149378607082 428s ****************************************************************** 428s *** Information on right sweep 0 of instruction 1: 428s *** Elapsed wall time = 0.38853 seconds 428s *** |--> S.join = 0.007211 seconds 428s *** |--> S.solve = 0.153112 seconds 428s *** |--> S.split = 0.022913 seconds 428s *** |--> Tensor update = 0.204708 seconds 428s *** |--> create = 0.025221 seconds 428s *** |--> destroy = 0.005553 seconds 428s *** |--> disk write = 0.061797 seconds 428s *** |--> disk read = 0.026291 seconds 428s *** |--> calc = 0.085587 seconds 428s *** Disk write bandwidth = 306.779019552552 MB/s 428s *** Disk read bandwidth = 720.970963729865 MB/s 428s *** Minimum energy = -109.149378607083 428s *** Maximum discarded weight = 0 428s *** Energy difference with respect to previous leftright sweep = 1.2661871551245e-11 428s ****************************************************************** 428s *** Information on completed instruction 1: 428s *** The reduced virtual dimension DSU(2) = 1000 428s *** The total number of reduced MPS variables = 42088 428s *** Minimum energy encountered during all instructions = -109.149378607083 428s *** Minimum energy encountered during the last sweep = -109.149378607083 428s *** Maximum discarded weight during the last sweep = 0 428s ****************************************************************** 428s ******************************************** 428s *** 2-RDM and Correlations calculation *** 428s ******************************************** 429s N(N-1) = 90 429s Double trace of DMRG 2-RDM = 90.0000000000001 429s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 429s NOON of irrep Ag = [ 1.98861892590078 , 1.9750282096401 , 0.0098828051577201 , 0.00514180126109166 ]. 429s NOON of irrep B2g = [ 0.0701062703819156 ]. 429s NOON of irrep B3g = [ 0.0701062703833442 ]. 429s NOON of irrep B1u = [ 1.9775859608852 , 0.0231015581168132 , 0.0074607342086726 , 0.00158782268134923 ]. 429s NOON of irrep B2u = [ 1.93568982069088 ]. 429s NOON of irrep B3u = [ 1.93568982069214 ]. 429s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974549463 , 1.37140388854285 , 1.28223534089323 , 1.01810798404608 , 0.25250506448407 , 0.252505064487053 , 1.18520320800187 , 0.872667193507972 , 1.38495216271128 , 0.427093500077796 , 0.241122234985947 , 0.241122234983189 ]. 429s Idistance(0) = 8.80571697861263 429s Idistance(1) = 12.3226220392812 429s Idistance(2) = 21.9944373247662 429s *************************************************** 429s *** Timing information 2-RDM and Correlations *** 429s *************************************************** 429s *** Elapsed wall time = 0.637245 seconds 429s *** |--> MPS gauge change = 0.035548 seconds 429s *** |--> Diagram calc = 0.103794 seconds 429s *** |--> Tensor update = 0.49606 seconds 429s *** |--> create = 0.056862 seconds 429s *** |--> destroy = 0.013542 seconds 429s *** |--> disk write = 0.12814 seconds 429s *** |--> disk read = 0.056787 seconds 429s *** |--> calc = 0.240086 seconds 429s *** Disk write bandwidth = 296.058732186537 MB/s 429s *** Disk read bandwidth = 668.057230393978 MB/s 429s *************************************************** 429s Info on DMRG::operators rm call to system: 0 429s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125591041368 429s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 429s DMRGSCF::augmentedHessianNR : Norm of the update = 0.37632383196327 429s EdmistonRuedenberg::Optimize : Cost function at start = 7.4755696867902 429s Cost function at stop = 7.87707191101767 429s Gradient norm = 5.2581817934069e-11 after 7 iterations. 429s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.706194280338 429s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682795845 429s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 429s 429s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 429s Copyright (C) 2013-2021 Sebastian Wouters 429s 429s This program is free software; you can redistribute it and/or modify 429s it under the terms of the GNU General Public License as published by 429s the Free Software Foundation; either version 2 of the License, or 429s (at your option) any later version. 429s 429s This program is distributed in the hope that it will be useful, 429s but WITHOUT ANY WARRANTY; without even the implied warranty of 429s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 429s GNU General Public License for more details. 429s 429s You should have received a copy of the GNU General Public License along 429s with this program; if not, write to the Free Software Foundation, Inc., 429s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 429s 429s Stats: nIt(DAVIDSON) = 7 429s Energy at sites (10, 11) is -101.33398066592 429s Stats: nIt(DAVIDSON) = 13 429s Energy at sites (9, 10) is -101.942686218036 429s Stats: nIt(DAVIDSON) = 19 429s Energy at sites (8, 9) is -103.118674426752 430s Stats: nIt(DAVIDSON) = 21 430s Energy at sites (7, 8) is -105.680216039786 430s Stats: nIt(DAVIDSON) = 28 430s Energy at sites (6, 7) is -107.642772509028 432s Stats: nIt(DAVIDSON) = 32 432s Energy at sites (5, 6) is -109.150905666489 433s Stats: nIt(DAVIDSON) = 11 433s Energy at sites (4, 5) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (3, 4) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (2, 3) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (1, 2) is -109.150914172591 433s ****************************************************************** 433s *** Information on left sweep 0 of instruction 0: 433s *** Elapsed wall time = 3.518616 seconds 433s *** |--> S.join = 0.011754 seconds 433s *** |--> S.solve = 3.233905 seconds 433s *** |--> S.split = 0.03097 seconds 433s *** |--> Tensor update = 0.241473 seconds 433s *** |--> create = 0.0252480000000001 seconds 433s *** |--> destroy = 0.00787 seconds 433s *** |--> disk write = 0.06096 seconds 433s *** |--> disk read = 0.027949 seconds 433s *** |--> calc = 0.119261 seconds 433s *** Disk write bandwidth = 310.942382011514 MB/s 433s *** Disk read bandwidth = 678.307741646895 MB/s 433s *** Minimum energy = -109.150914172591 433s *** Maximum discarded weight = 0 433s ****************************************************************** 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (0, 1) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (1, 2) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (2, 3) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (3, 4) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (4, 5) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (5, 6) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (6, 7) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (7, 8) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (8, 9) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (9, 10) is -109.150914172591 433s ****************************************************************** 433s *** Information on right sweep 0 of instruction 0: 433s *** Elapsed wall time = 0.494475 seconds 433s *** |--> S.join = 0.011885 seconds 433s *** |--> S.solve = 0.21882 seconds 433s *** |--> S.split = 0.027835 seconds 433s *** |--> Tensor update = 0.235211 seconds 433s *** |--> create = 0.026844 seconds 433s *** |--> destroy = 0.005561 seconds 433s *** |--> disk write = 0.065444 seconds 433s *** |--> disk read = 0.028839 seconds 433s *** |--> calc = 0.10834 seconds 433s *** Disk write bandwidth = 289.68313476085 MB/s 433s *** Disk read bandwidth = 657.271320344737 MB/s 433s *** Minimum energy = -109.150914172591 433s *** Maximum discarded weight = 0 433s *** Energy difference with respect to previous leftright sweep = 109.150914172591 433s ****************************************************************** 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (10, 11) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (9, 10) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (8, 9) is -109.150914172591 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (7, 8) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (6, 7) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (5, 6) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (4, 5) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (3, 4) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (2, 3) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (1, 2) is -109.150914172591 434s ****************************************************************** 434s *** Information on left sweep 1 of instruction 0: 434s *** Elapsed wall time = 0.456219 seconds 434s *** |--> S.join = 0.010975 seconds 434s *** |--> S.solve = 0.188282 seconds 434s *** |--> S.split = 0.029329 seconds 434s *** |--> Tensor update = 0.226507 seconds 434s *** |--> create = 0.0254590000000001 seconds 434s *** |--> destroy = 0.005087 seconds 434s *** |--> disk write = 0.062882 seconds 434s *** |--> disk read = 0.027468 seconds 434s *** |--> calc = 0.105371 seconds 434s *** Disk write bandwidth = 301.438370398872 MB/s 434s *** Disk read bandwidth = 690.185782411863 MB/s 434s *** Minimum energy = -109.150914172591 434s *** Maximum discarded weight = 0 434s ****************************************************************** 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (0, 1) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (1, 2) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (2, 3) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (3, 4) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (4, 5) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (5, 6) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (6, 7) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (7, 8) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (8, 9) is -109.150914172591 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (9, 10) is -109.150914172591 434s ****************************************************************** 434s *** Information on right sweep 1 of instruction 0: 434s *** Elapsed wall time = 0.423702 seconds 434s *** |--> S.join = 0.00835 seconds 434s *** |--> S.solve = 0.162358 seconds 434s *** |--> S.split = 0.026157 seconds 434s *** |--> Tensor update = 0.226313 seconds 434s *** |--> create = 0.024819 seconds 434s *** |--> destroy = 0.005463 seconds 434s *** |--> disk write = 0.066393 seconds 434s *** |--> disk read = 0.025713 seconds 434s *** |--> calc = 0.103713 seconds 434s *** Disk write bandwidth = 285.542498023723 MB/s 434s *** Disk read bandwidth = 737.177599168587 MB/s 434s *** Minimum energy = -109.150914172591 434s *** Maximum discarded weight = 0 434s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 434s ****************************************************************** 434s *** Information on completed instruction 0: 434s *** The reduced virtual dimension DSU(2) = 500 434s *** The total number of reduced MPS variables = 42088 434s *** Minimum energy encountered during all instructions = -109.150914172591 434s *** Minimum energy encountered during the last sweep = -109.150914172591 434s *** Maximum discarded weight during the last sweep = 0 434s ****************************************************************** 434s Stats: nIt(DAVIDSON) = 6 434s Energy at sites (10, 11) is -109.150914172594 434s Stats: nIt(DAVIDSON) = 8 434s Energy at sites (9, 10) is -109.150914172597 434s Stats: nIt(DAVIDSON) = 9 434s Energy at sites (8, 9) is -109.150914172597 434s Stats: nIt(DAVIDSON) = 10 434s Energy at sites (7, 8) is -109.150914172598 435s Stats: nIt(DAVIDSON) = 14 435s Energy at sites (6, 7) is -109.150914172601 436s Stats: nIt(DAVIDSON) = 15 436s Energy at sites (5, 6) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 8 436s Energy at sites (4, 5) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (3, 4) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (2, 3) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (1, 2) is -109.150914172603 436s ****************************************************************** 436s *** Information on left sweep 0 of instruction 1: 436s *** Elapsed wall time = 1.819901 seconds 436s *** |--> S.join = 0.030716 seconds 436s *** |--> S.solve = 1.541528 seconds 436s *** |--> S.split = 0.023637 seconds 436s *** |--> Tensor update = 0.22336 seconds 436s *** |--> create = 0.025281 seconds 436s *** |--> destroy = 0.005281 seconds 436s *** |--> disk write = 0.062841 seconds 436s *** |--> disk read = 0.025202 seconds 436s *** |--> calc = 0.104557 seconds 436s *** Disk write bandwidth = 301.635040935406 MB/s 436s *** Disk read bandwidth = 752.242801019326 MB/s 436s *** Minimum energy = -109.150914172603 436s *** Maximum discarded weight = 0 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (0, 1) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (1, 2) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (2, 3) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (3, 4) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (4, 5) is -109.150914172603 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (5, 6) is -109.150914172603 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (6, 7) is -109.150914172603 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (7, 8) is -109.150914172603 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (8, 9) is -109.150914172603 437s Stats: nIt(DAVIDSON) = 1 437s Energy at sites (9, 10) is -109.150914172603 437s ****************************************************************** 437s *** Information on right sweep 0 of instruction 1: 437s *** Elapsed wall time = 0.488805 seconds 437s *** |--> S.join = 0.012451 seconds 437s *** |--> S.solve = 0.215425 seconds 437s *** |--> S.split = 0.031717 seconds 437s *** |--> Tensor update = 0.228556 seconds 437s *** |--> create = 0.02623 seconds 437s *** |--> destroy = 0.005306 seconds 437s *** |--> disk write = 0.065167 seconds 437s *** |--> disk read = 0.02703 seconds 437s *** |--> calc = 0.104615 seconds 437s *** Disk write bandwidth = 290.914467004604 MB/s 437s *** Disk read bandwidth = 701.259622916089 MB/s 437s *** Minimum energy = -109.150914172603 437s *** Maximum discarded weight = 0 437s *** Energy difference with respect to previous leftright sweep = 1.20223830890609e-11 437s ****************************************************************** 437s *** Information on completed instruction 1: 437s *** The reduced virtual dimension DSU(2) = 1000 437s *** The total number of reduced MPS variables = 42088 437s *** Minimum energy encountered during all instructions = -109.150914172603 437s *** Minimum energy encountered during the last sweep = -109.150914172603 437s *** Maximum discarded weight during the last sweep = 0 437s ****************************************************************** 437s ******************************************** 437s *** 2-RDM and Correlations calculation *** 437s ******************************************** 437s N(N-1) = 90 437s Double trace of DMRG 2-RDM = 90.0000000000001 437s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 437s NOON of irrep Ag = [ 1.9886424634253 , 1.97519337912854 , 0.00985677964952443 , 0.00495862581961534 ]. 437s NOON of irrep B2g = [ 0.0698373260737362 ]. 437s NOON of irrep B3g = [ 0.0698373260738797 ]. 437s NOON of irrep B1u = [ 1.97763471148052 , 0.0232962910518903 , 0.00728450232989779 , 0.0016511469558976 ]. 437s NOON of irrep B2u = [ 1.93590372400553 ]. 437s NOON of irrep B3u = [ 1.93590372400568 ]. 437s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443538179 , 1.32233847824979 , 1.37743596601096 , 1.20957616734029 , 0.251680292830714 , 0.251680292831364 , 0.997129133874941 , 1.23868729796281 , 1.38041394515437 , 0.274752993088951 , 0.240397040768083 , 0.240397040767409 ]. 437s Idistance(0) = 8.87873562154111 437s Idistance(1) = 11.8185570002751 437s Idistance(2) = 20.4673314652348 437s *************************************************** 437s *** Timing information 2-RDM and Correlations *** 437s *************************************************** 437s *** Elapsed wall time = 0.720952 seconds 437s *** |--> MPS gauge change = 0.0489 seconds 437s *** |--> Diagram calc = 0.106294 seconds 437s *** |--> Tensor update = 0.561035 seconds 437s *** |--> create = 0.054404 seconds 437s *** |--> destroy = 0.013814 seconds 437s *** |--> disk write = 0.135858 seconds 437s *** |--> disk read = 0.056221 seconds 437s *** |--> calc = 0.299981 seconds 437s *** Disk write bandwidth = 279.239838230968 MB/s 437s *** Disk read bandwidth = 674.782838127796 MB/s 437s *************************************************** 437s Info on DMRG::operators rm call to system: 0 438s DMRGSCF::construct_gradient : Norm of the gradient = 0.0031669192577777 439s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 439s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149166338 439s EdmistonRuedenberg::Optimize : Cost function at start = 7.43032849349309 439s Cost function at stop = 7.91403326247253 439s Gradient norm = 5.50428505619663e-11 after 6 iterations. 439s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054660390053 439s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480761816 439s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 439s 439s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 439s Copyright (C) 2013-2021 Sebastian Wouters 439s 439s This program is free software; you can redistribute it and/or modify 439s it under the terms of the GNU General Public License as published by 439s the Free Software Foundation; either version 2 of the License, or 439s (at your option) any later version. 439s 439s This program is distributed in the hope that it will be useful, 439s but WITHOUT ANY WARRANTY; without even the implied warranty of 439s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 439s GNU General Public License for more details. 439s 439s You should have received a copy of the GNU General Public License along 439s with this program; if not, write to the Free Software Foundation, Inc., 439s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 439s 439s Stats: nIt(DAVIDSON) = 8 439s Energy at sites (10, 11) is -101.003523694702 439s Stats: nIt(DAVIDSON) = 16 439s Energy at sites (9, 10) is -101.805416667812 439s Stats: nIt(DAVIDSON) = 18 439s Energy at sites (8, 9) is -103.068770706931 439s Stats: nIt(DAVIDSON) = 17 439s Energy at sites (7, 8) is -105.329296955035 439s Stats: nIt(DAVIDSON) = 26 439s Energy at sites (6, 7) is -107.52272168843 441s Stats: nIt(DAVIDSON) = 37 441s Energy at sites (5, 6) is -109.15102686627 442s Stats: nIt(DAVIDSON) = 11 442s Energy at sites (4, 5) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (3, 4) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (2, 3) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (1, 2) is -109.15103466475 442s ****************************************************************** 442s *** Information on left sweep 0 of instruction 0: 442s *** Elapsed wall time = 3.286273 seconds 442s *** |--> S.join = 0.005997 seconds 442s *** |--> S.solve = 3.032154 seconds 442s *** |--> S.split = 0.022574 seconds 442s *** |--> Tensor update = 0.224726 seconds 442s *** |--> create = 0.025776 seconds 442s *** |--> destroy = 0.0063 seconds 442s *** |--> disk write = 0.063031 seconds 442s *** |--> disk read = 0.026576 seconds 442s *** |--> calc = 0.102858 seconds 442s *** Disk write bandwidth = 300.72579536136 MB/s 442s *** Disk read bandwidth = 713.351259455489 MB/s 442s *** Minimum energy = -109.15103466475 442s *** Maximum discarded weight = 0 442s ****************************************************************** 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (0, 1) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (1, 2) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (2, 3) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (3, 4) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (4, 5) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (5, 6) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (6, 7) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (7, 8) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (8, 9) is -109.15103466475 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (9, 10) is -109.15103466475 442s ****************************************************************** 442s *** Information on right sweep 0 of instruction 0: 442s *** Elapsed wall time = 0.404444 seconds 442s *** |--> S.join = 0.006623 seconds 442s *** |--> S.solve = 0.166605 seconds 442s *** |--> S.split = 0.027404 seconds 442s *** |--> Tensor update = 0.203268 seconds 442s *** |--> create = 0.02674 seconds 442s *** |--> destroy = 0.006308 seconds 442s *** |--> disk write = 0.06154 seconds 442s *** |--> disk read = 0.02543 seconds 442s *** |--> calc = 0.083065 seconds 442s *** Disk write bandwidth = 308.060173404112 MB/s 442s *** Disk read bandwidth = 745.381345160121 MB/s 442s *** Minimum energy = -109.15103466475 442s *** Maximum discarded weight = 0 442s *** Energy difference with respect to previous leftright sweep = 109.15103466475 442s ****************************************************************** 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (10, 11) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (9, 10) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (8, 9) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (7, 8) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (6, 7) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (5, 6) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (4, 5) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (3, 4) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (2, 3) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (1, 2) is -109.15103466475 443s ****************************************************************** 443s *** Information on left sweep 1 of instruction 0: 443s *** Elapsed wall time = 0.345197 seconds 443s *** |--> S.join = 0.006824 seconds 443s *** |--> S.solve = 0.120953 seconds 443s *** |--> S.split = 0.016686 seconds 443s *** |--> Tensor update = 0.200326 seconds 443s *** |--> create = 0.027281 seconds 443s *** |--> destroy = 0.00641 seconds 443s *** |--> disk write = 0.064325 seconds 443s *** |--> disk read = 0.028713 seconds 443s *** |--> calc = 0.07339 seconds 443s *** Disk write bandwidth = 294.676216205548 MB/s 443s *** Disk read bandwidth = 660.25922304493 MB/s 443s *** Minimum energy = -109.15103466475 443s *** Maximum discarded weight = 0 443s ****************************************************************** 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (0, 1) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (1, 2) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (2, 3) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (3, 4) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (4, 5) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (5, 6) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (6, 7) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (7, 8) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (8, 9) is -109.15103466475 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (9, 10) is -109.15103466475 443s ****************************************************************** 443s *** Information on right sweep 1 of instruction 0: 443s *** Elapsed wall time = 0.320541 seconds 443s *** |--> S.join = 0.00472 seconds 443s *** |--> S.solve = 0.119638 seconds 443s *** |--> S.split = 0.015004 seconds 443s *** |--> Tensor update = 0.180725 seconds 443s *** |--> create = 0.026433 seconds 443s *** |--> destroy = 0.006777 seconds 443s *** |--> disk write = 0.063722 seconds 443s *** |--> disk read = 0.028268 seconds 443s *** |--> calc = 0.055233 seconds 443s *** Disk write bandwidth = 297.511425744469 MB/s 443s *** Disk read bandwidth = 670.547884796302 MB/s 443s *** Minimum energy = -109.15103466475 443s *** Maximum discarded weight = 0 443s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 443s ****************************************************************** 443s *** Information on completed instruction 0: 443s *** The reduced virtual dimension DSU(2) = 500 443s *** The total number of reduced MPS variables = 42088 443s *** Minimum energy encountered during all instructions = -109.15103466475 443s *** Minimum energy encountered during the last sweep = -109.15103466475 443s *** Maximum discarded weight during the last sweep = 0 443s ****************************************************************** 443s Stats: nIt(DAVIDSON) = 6 443s Energy at sites (10, 11) is -109.151034664752 443s Stats: nIt(DAVIDSON) = 8 443s Energy at sites (9, 10) is -109.151034664755 443s Stats: nIt(DAVIDSON) = 9 443s Energy at sites (8, 9) is -109.151034664756 443s Stats: nIt(DAVIDSON) = 10 443s Energy at sites (7, 8) is -109.151034664757 443s Stats: nIt(DAVIDSON) = 15 443s Energy at sites (6, 7) is -109.151034664759 445s Stats: nIt(DAVIDSON) = 14 445s Energy at sites (5, 6) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 8 445s Energy at sites (4, 5) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (3, 4) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (2, 3) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (1, 2) is -109.151034664763 445s ****************************************************************** 445s *** Information on left sweep 0 of instruction 1: 445s *** Elapsed wall time = 2.174765 seconds 445s *** |--> S.join = 0.009138 seconds 445s *** |--> S.solve = 1.88964 seconds 445s *** |--> S.split = 0.034715 seconds 445s *** |--> Tensor update = 0.240709 seconds 445s *** |--> create = 0.026317 seconds 445s *** |--> destroy = 0.005934 seconds 445s *** |--> disk write = 0.063388 seconds 445s *** |--> disk read = 0.031978 seconds 445s *** |--> calc = 0.112829 seconds 445s *** Disk write bandwidth = 299.03211345084 MB/s 445s *** Disk read bandwidth = 592.845802466979 MB/s 445s *** Minimum energy = -109.151034664763 445s *** Maximum discarded weight = 0 445s ****************************************************************** 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (0, 1) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (1, 2) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (2, 3) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 445s Energy at sites (3, 4) is -109.151034664763 445s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (4, 5) is -109.151034664763 446s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (5, 6) is -109.151034664763 446s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (6, 7) is -109.151034664763 446s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (7, 8) is -109.151034664763 446s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (8, 9) is -109.151034664763 446s Stats: nIt(DAVIDSON) = 1 446s Energy at sites (9, 10) is -109.151034664763 446s ****************************************************************** 446s *** Information on right sweep 0 of instruction 1: 446s *** Elapsed wall time = 0.44049 seconds 446s *** |--> S.join = 0.007273 seconds 446s *** |--> S.solve = 0.18246 seconds 446s *** |--> S.split = 0.031208 seconds 446s *** |--> Tensor update = 0.218991 seconds 446s *** |--> create = 0.027336 seconds 446s *** |--> destroy = 0.007556 seconds 446s *** |--> disk write = 0.063313 seconds 446s *** |--> disk read = 0.027286 seconds 446s *** |--> calc = 0.093141 seconds 446s *** Disk write bandwidth = 299.433340250645 MB/s 446s *** Disk read bandwidth = 694.680334509341 MB/s 446s *** Minimum energy = -109.151034664763 446s *** Maximum discarded weight = 0 446s *** Energy difference with respect to previous leftright sweep = 1.31734623209923e-11 446s ****************************************************************** 446s *** Information on completed instruction 1: 446s *** The reduced virtual dimension DSU(2) = 1000 446s *** The total number of reduced MPS variables = 42088 446s *** Minimum energy encountered during all instructions = -109.151034664763 446s *** Minimum energy encountered during the last sweep = -109.151034664763 446s *** Maximum discarded weight during the last sweep = 0 446s ****************************************************************** 446s ******************************************** 446s *** 2-RDM and Correlations calculation *** 446s ******************************************** 446s N(N-1) = 90 446s Double trace of DMRG 2-RDM = 90.0000000000003 446s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 446s NOON of irrep Ag = [ 1.98869660454232 , 1.97530844266277 , 0.00985101901684751 , 0.00479449839434946 ]. 446s NOON of irrep B2g = [ 0.0697683231353813 ]. 446s NOON of irrep B3g = [ 0.0697683231363038 ]. 446s NOON of irrep B1u = [ 1.97772256216887 , 0.0233101297819851 , 0.00722894183467107 , 0.00160659948502002 ]. 446s NOON of irrep B2u = [ 1.93597227792054 ]. 446s NOON of irrep B3u = [ 1.93597227792097 ]. 446s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0707569577695 , 1.33488141753888 , 1.37923980299586 , 1.20569415827619 , 0.251426440775035 , 0.251426440777796 , 1.03706351505786 , 1.36923058152604 , 1.26780149243627 , 0.232057489485079 , 0.240142752203449 , 0.240142752201621 ]. 446s Idistance(0) = 8.93895094419588 446s Idistance(1) = 11.6815131456564 446s Idistance(2) = 19.8834148462262 446s *************************************************** 446s *** Timing information 2-RDM and Correlations *** 446s *************************************************** 446s *** Elapsed wall time = 0.680538 seconds 446s *** |--> MPS gauge change = 0.044977 seconds 446s *** |--> Diagram calc = 0.120183 seconds 446s *** |--> Tensor update = 0.513137 seconds 446s *** |--> create = 0.058656 seconds 446s *** |--> destroy = 0.014739 seconds 446s *** |--> disk write = 0.132548 seconds 446s *** |--> disk read = 0.057303 seconds 446s *** |--> calc = 0.249154 seconds 446s *** Disk write bandwidth = 286.213039369759 MB/s 446s *** Disk read bandwidth = 662.041532596597 MB/s 446s *************************************************** 446s Info on DMRG::operators rm call to system: 0 447s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128732078 449s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 449s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246420675 449s EdmistonRuedenberg::Optimize : Cost function at start = 7.26979369405354 450s Cost function at stop = 7.9210545305278 450s Gradient norm = 3.7328028966657e-11 after 6 iterations. 450s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844223081 450s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844223081 450s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 450s 450s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 450s Copyright (C) 2013-2021 Sebastian Wouters 450s 450s This program is free software; you can redistribute it and/or modify 450s it under the terms of the GNU General Public License as published by 450s the Free Software Foundation; either version 2 of the License, or 450s (at your option) any later version. 450s 450s This program is distributed in the hope that it will be useful, 450s but WITHOUT ANY WARRANTY; without even the implied warranty of 450s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 450s GNU General Public License for more details. 450s 450s You should have received a copy of the GNU General Public License along 450s with this program; if not, write to the Free Software Foundation, Inc., 450s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 450s 450s Stats: nIt(DAVIDSON) = 8 450s Energy at sites (10, 11) is -101.00897879967 450s Stats: nIt(DAVIDSON) = 15 450s Energy at sites (9, 10) is -101.716482155103 450s Stats: nIt(DAVIDSON) = 16 450s Energy at sites (8, 9) is -103.018251259353 450s Stats: nIt(DAVIDSON) = 25 450s Energy at sites (7, 8) is -105.215400576211 451s Stats: nIt(DAVIDSON) = 28 451s Energy at sites (6, 7) is -107.364215097058 454s Stats: nIt(DAVIDSON) = 36 454s Energy at sites (5, 6) is -109.151027216586 454s Stats: nIt(DAVIDSON) = 10 454s Energy at sites (4, 5) is -109.151042624476 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (3, 4) is -109.151042624476 454s Stats: nIt(DAVIDSON) = 1 454s Energy at sites (2, 3) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (1, 2) is -109.151042624476 455s ****************************************************************** 455s *** Information on left sweep 0 of instruction 0: 455s *** Elapsed wall time = 4.48194 seconds 455s *** |--> S.join = 0.013886 seconds 455s *** |--> S.solve = 4.146452 seconds 455s *** |--> S.split = 0.037561 seconds 455s *** |--> Tensor update = 0.283381 seconds 455s *** |--> create = 0.026999 seconds 455s *** |--> destroy = 0.005661 seconds 455s *** |--> disk write = 0.067419 seconds 455s *** |--> disk read = 0.02479 seconds 455s *** |--> calc = 0.158297 seconds 455s *** Disk write bandwidth = 281.152903594267 MB/s 455s *** Disk read bandwidth = 764.744778995122 MB/s 455s *** Minimum energy = -109.151042624476 455s *** Maximum discarded weight = 0 455s ****************************************************************** 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (0, 1) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (1, 2) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (2, 3) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (3, 4) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (4, 5) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (5, 6) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (6, 7) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (7, 8) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (8, 9) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (9, 10) is -109.151042624476 455s ****************************************************************** 455s *** Information on right sweep 0 of instruction 0: 455s *** Elapsed wall time = 0.57718 seconds 455s *** |--> S.join = 0.01394 seconds 455s *** |--> S.solve = 0.27476 seconds 455s *** |--> S.split = 0.035741 seconds 455s *** |--> Tensor update = 0.252142 seconds 455s *** |--> create = 0.028736 seconds 455s *** |--> destroy = 0.005932 seconds 455s *** |--> disk write = 0.0732 seconds 455s *** |--> disk read = 0.023862 seconds 455s *** |--> calc = 0.120224 seconds 455s *** Disk write bandwidth = 258.989386219796 MB/s 455s *** Disk read bandwidth = 794.361227366603 MB/s 455s *** Minimum energy = -109.151042624476 455s *** Maximum discarded weight = 0 455s *** Energy difference with respect to previous leftright sweep = 109.151042624476 455s ****************************************************************** 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (10, 11) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (9, 10) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (8, 9) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (7, 8) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (6, 7) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (5, 6) is -109.151042624476 455s Stats: nIt(DAVIDSON) = 1 455s Energy at sites (4, 5) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (3, 4) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (2, 3) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (1, 2) is -109.151042624476 456s ****************************************************************** 456s *** Information on left sweep 1 of instruction 0: 456s *** Elapsed wall time = 0.600287 seconds 456s *** |--> S.join = 0.013282 seconds 456s *** |--> S.solve = 0.280552 seconds 456s *** |--> S.split = 0.037912 seconds 456s *** |--> Tensor update = 0.267918 seconds 456s *** |--> create = 0.027651 seconds 456s *** |--> destroy = 0.005905 seconds 456s *** |--> disk write = 0.062283 seconds 456s *** |--> disk read = 0.025171 seconds 456s *** |--> calc = 0.146669 seconds 456s *** Disk write bandwidth = 304.337421245314 MB/s 456s *** Disk read bandwidth = 753.169245214297 MB/s 456s *** Minimum energy = -109.151042624476 456s *** Maximum discarded weight = 0 456s ****************************************************************** 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (0, 1) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (1, 2) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (2, 3) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (3, 4) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (4, 5) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (5, 6) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (6, 7) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (7, 8) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (8, 9) is -109.151042624476 456s Stats: nIt(DAVIDSON) = 1 456s Energy at sites (9, 10) is -109.151042624476 456s ****************************************************************** 456s *** Information on right sweep 1 of instruction 0: 456s *** Elapsed wall time = 0.705562 seconds 456s *** |--> S.join = 0.01726 seconds 456s *** |--> S.solve = 0.355086 seconds 456s *** |--> S.split = 0.056691 seconds 456s *** |--> Tensor update = 0.275791 seconds 456s *** |--> create = 0.026058 seconds 456s *** |--> destroy = 0.005459 seconds 456s *** |--> disk write = 0.065161 seconds 456s *** |--> disk read = 0.025292 seconds 456s *** |--> calc = 0.153405 seconds 456s *** Disk write bandwidth = 290.941254297648 MB/s 456s *** Disk read bandwidth = 749.448347596943 MB/s 456s *** Minimum energy = -109.151042624476 456s *** Maximum discarded weight = 0 456s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 456s ****************************************************************** 456s *** Information on completed instruction 0: 456s *** The reduced virtual dimension DSU(2) = 500 456s *** The total number of reduced MPS variables = 42088 456s *** Minimum energy encountered during all instructions = -109.151042624476 456s *** Minimum energy encountered during the last sweep = -109.151042624476 456s *** Maximum discarded weight during the last sweep = 0 456s ****************************************************************** 456s Stats: nIt(DAVIDSON) = 6 456s Energy at sites (10, 11) is -109.151042624481 456s Stats: nIt(DAVIDSON) = 9 456s Energy at sites (9, 10) is -109.151042624489 457s Stats: nIt(DAVIDSON) = 9 457s Energy at sites (8, 9) is -109.15104262449 457s Stats: nIt(DAVIDSON) = 10 457s Energy at sites (7, 8) is -109.151042624492 457s Stats: nIt(DAVIDSON) = 15 457s Energy at sites (6, 7) is -109.151042624495 458s Stats: nIt(DAVIDSON) = 15 458s Energy at sites (5, 6) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 9 459s Energy at sites (4, 5) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (3, 4) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (2, 3) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (1, 2) is -109.151042624501 459s ****************************************************************** 459s *** Information on left sweep 0 of instruction 1: 459s *** Elapsed wall time = 2.63842 seconds 459s *** |--> S.join = 0.017763 seconds 459s *** |--> S.solve = 2.303656 seconds 459s *** |--> S.split = 0.042212 seconds 459s *** |--> Tensor update = 0.274154 seconds 459s *** |--> create = 0.026611 seconds 459s *** |--> destroy = 0.006562 seconds 459s *** |--> disk write = 0.063411 seconds 459s *** |--> disk read = 0.029329 seconds 459s *** |--> calc = 0.148023 seconds 459s *** Disk write bandwidth = 298.923650587783 MB/s 459s *** Disk read bandwidth = 646.39173075417 MB/s 459s *** Minimum energy = -109.151042624501 459s *** Maximum discarded weight = 0 459s ****************************************************************** 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (0, 1) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (1, 2) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (2, 3) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (3, 4) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (4, 5) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (5, 6) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (6, 7) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (7, 8) is -109.151042624501 459s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (8, 9) is -109.151042624501 460s Stats: nIt(DAVIDSON) = 1 460s Energy at sites (9, 10) is -109.151042624501 460s ****************************************************************** 460s *** Information on right sweep 0 of instruction 1: 460s *** Elapsed wall time = 0.468159 seconds 460s *** |--> S.join = 0.011814 seconds 460s *** |--> S.solve = 0.209546 seconds 460s *** |--> S.split = 0.027579 seconds 460s *** |--> Tensor update = 0.218654 seconds 460s *** |--> create = 0.025246 seconds 460s *** |--> destroy = 0.007433 seconds 460s *** |--> disk write = 0.060682 seconds 460s *** |--> disk read = 0.02665 seconds 460s *** |--> calc = 0.097627 seconds 460s *** Disk write bandwidth = 312.415923524094 MB/s 460s *** Disk read bandwidth = 711.258822042097 MB/s 460s *** Minimum energy = -109.151042624501 460s *** Maximum discarded weight = 0 460s *** Energy difference with respect to previous leftright sweep = 2.50395260081859e-11 460s ****************************************************************** 460s *** Information on completed instruction 1: 460s *** The reduced virtual dimension DSU(2) = 1000 460s *** The total number of reduced MPS variables = 42088 460s *** Minimum energy encountered during all instructions = -109.151042624501 460s *** Minimum energy encountered during the last sweep = -109.151042624501 460s *** Maximum discarded weight during the last sweep = 0 460s ****************************************************************** 460s ******************************************** 460s *** 2-RDM and Correlations calculation *** 460s ******************************************** 460s N(N-1) = 90 460s Double trace of DMRG 2-RDM = 90.0000000000001 460s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 460s NOON of irrep Ag = [ 1.98870782892866 , 1.97534498486341 , 0.00984781956449758 , 0.00473493288691492 ]. 460s NOON of irrep B2g = [ 0.0697543096203304 ]. 460s NOON of irrep B3g = [ 0.069754309621513 ]. 460s NOON of irrep B1u = [ 1.97775023117626 , 0.0233165020520856 , 0.007213497891672 , 0.00160000350594343 ]. 460s NOON of irrep B2u = [ 1.93598778994379 ]. 460s NOON of irrep B3u = [ 1.93598778994493 ]. 460s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740136 , 1.33875975828561 , 1.37979266035836 , 1.20424666010106 , 0.251370268446525 , 0.251370268448894 , 1.0422764194977 , 1.36623151238971 , 1.27402408080004 , 0.225833725164337 , 0.240083457733924 , 0.240083457731557 ]. 460s Idistance(0) = 8.9365691820655 460s Idistance(1) = 11.6738749221534 460s Idistance(2) = 19.8484496652413 460s *************************************************** 460s *** Timing information 2-RDM and Correlations *** 460s *************************************************** 460s *** Elapsed wall time = 0.687511 seconds 460s *** |--> MPS gauge change = 0.0389 seconds 460s *** |--> Diagram calc = 0.109129 seconds 460s *** |--> Tensor update = 0.536862 seconds 460s *** |--> create = 0.056035 seconds 460s *** |--> destroy = 0.016128 seconds 460s *** |--> disk write = 0.130371 seconds 460s *** |--> disk read = 0.059533 seconds 460s *** |--> calc = 0.27402 seconds 460s *** Disk write bandwidth = 290.992367492639 MB/s 460s *** Disk read bandwidth = 637.242637568791 MB/s 460s *************************************************** 460s Info on DMRG::operators rm call to system: 0 461s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431797001897 462s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 462s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990005029 462s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 462s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 5.68314253502618e-13 462s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 462s 462s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 462s Copyright (C) 2013-2021 Sebastian Wouters 462s 462s This program is free software; you can redistribute it and/or modify 462s it under the terms of the GNU General Public License as published by 462s the Free Software Foundation; either version 2 of the License, or 462s (at your option) any later version. 462s 462s This program is distributed in the hope that it will be useful, 462s but WITHOUT ANY WARRANTY; without even the implied warranty of 462s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 462s GNU General Public License for more details. 462s 462s You should have received a copy of the GNU General Public License along 462s with this program; if not, write to the Free Software Foundation, Inc., 462s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 462s 462s Stats: nIt(DAVIDSON) = 8 462s Energy at sites (10, 11) is -101.440178015207 462s Stats: nIt(DAVIDSON) = 16 462s Energy at sites (9, 10) is -101.977533382562 462s Stats: nIt(DAVIDSON) = 16 462s Energy at sites (8, 9) is -102.823451963086 462s Stats: nIt(DAVIDSON) = 25 462s Energy at sites (7, 8) is -105.29670215262 463s Stats: nIt(DAVIDSON) = 28 463s Energy at sites (6, 7) is -107.505802853437 465s Stats: nIt(DAVIDSON) = 37 465s Energy at sites (5, 6) is -109.15103360771 466s Stats: nIt(DAVIDSON) = 11 466s Energy at sites (4, 5) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (3, 4) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (2, 3) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (1, 2) is -109.151043410436 466s ****************************************************************** 466s *** Information on left sweep 0 of instruction 0: 466s *** Elapsed wall time = 3.842456 seconds 466s *** |--> S.join = 0.006918 seconds 466s *** |--> S.solve = 3.592713 seconds 466s *** |--> S.split = 0.024734 seconds 466s *** |--> Tensor update = 0.217625 seconds 466s *** |--> create = 0.025806 seconds 466s *** |--> destroy = 0.006066 seconds 466s *** |--> disk write = 0.062395 seconds 466s *** |--> disk read = 0.023189 seconds 466s *** |--> calc = 0.09979 seconds 466s *** Disk write bandwidth = 303.791130818525 MB/s 466s *** Disk read bandwidth = 817.543795389584 MB/s 466s *** Minimum energy = -109.151043410436 466s *** Maximum discarded weight = 0 466s ****************************************************************** 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (0, 1) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (1, 2) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (2, 3) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (3, 4) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (4, 5) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (5, 6) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (6, 7) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (7, 8) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (8, 9) is -109.151043410436 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (9, 10) is -109.151043410436 466s ****************************************************************** 466s *** Information on right sweep 0 of instruction 0: 466s *** Elapsed wall time = 0.380334 seconds 466s *** |--> S.join = 0.006621 seconds 466s *** |--> S.solve = 0.151886 seconds 466s *** |--> S.split = 0.023983 seconds 466s *** |--> Tensor update = 0.197372 seconds 466s *** |--> create = 0.025493 seconds 466s *** |--> destroy = 0.007051 seconds 466s *** |--> disk write = 0.059291 seconds 466s *** |--> disk read = 0.024859 seconds 466s *** |--> calc = 0.080456 seconds 466s *** Disk write bandwidth = 319.745375711138 MB/s 466s *** Disk read bandwidth = 762.502417934023 MB/s 466s *** Minimum energy = -109.151043410436 466s *** Maximum discarded weight = 0 466s *** Energy difference with respect to previous leftright sweep = 109.151043410436 466s ****************************************************************** 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (10, 11) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (9, 10) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (8, 9) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (7, 8) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (6, 7) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (5, 6) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (4, 5) is -109.151043410435 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (3, 4) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (2, 3) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (1, 2) is -109.151043410436 467s ****************************************************************** 467s *** Information on left sweep 1 of instruction 0: 467s *** Elapsed wall time = 0.459763 seconds 467s *** |--> S.join = 0.025678 seconds 467s *** |--> S.solve = 0.177099 seconds 467s *** |--> S.split = 0.02338 seconds 467s *** |--> Tensor update = 0.232943 seconds 467s *** |--> create = 0.026326 seconds 467s *** |--> destroy = 0.006524 seconds 467s *** |--> disk write = 0.068299 seconds 467s *** |--> disk read = 0.025869 seconds 467s *** |--> calc = 0.105722 seconds 467s *** Disk write bandwidth = 277.530382691136 MB/s 467s *** Disk read bandwidth = 732.847155718778 MB/s 467s *** Minimum energy = -109.151043410436 467s *** Maximum discarded weight = 0 467s ****************************************************************** 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (0, 1) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (1, 2) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (2, 3) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (3, 4) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (4, 5) is -109.151043410435 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (5, 6) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (6, 7) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (7, 8) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (8, 9) is -109.151043410436 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (9, 10) is -109.151043410436 467s ****************************************************************** 467s *** Information on right sweep 1 of instruction 0: 467s *** Elapsed wall time = 0.471324 seconds 467s *** |--> S.join = 0.009645 seconds 467s *** |--> S.solve = 0.201728 seconds 467s *** |--> S.split = 0.023552 seconds 467s *** |--> Tensor update = 0.235841 seconds 467s *** |--> create = 0.026121 seconds 467s *** |--> destroy = 0.006081 seconds 467s *** |--> disk write = 0.066034 seconds 467s *** |--> disk read = 0.034626 seconds 467s *** |--> calc = 0.102755 seconds 467s *** Disk write bandwidth = 287.094876446816 MB/s 467s *** Disk read bandwidth = 547.422388015418 MB/s 467s *** Minimum energy = -109.151043410436 467s *** Maximum discarded weight = 0 467s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 467s ****************************************************************** 467s *** Information on completed instruction 0: 467s *** The reduced virtual dimension DSU(2) = 500 467s *** The total number of reduced MPS variables = 42088 467s *** Minimum energy encountered during all instructions = -109.151043410436 467s *** Minimum energy encountered during the last sweep = -109.151043410436 467s *** Maximum discarded weight during the last sweep = 0 467s ****************************************************************** 467s Stats: nIt(DAVIDSON) = 6 467s Energy at sites (10, 11) is -109.151043410437 467s Stats: nIt(DAVIDSON) = 8 467s Energy at sites (9, 10) is -109.15104341044 467s Stats: nIt(DAVIDSON) = 9 467s Energy at sites (8, 9) is -109.15104341044 468s Stats: nIt(DAVIDSON) = 10 468s Energy at sites (7, 8) is -109.151043410441 468s Stats: nIt(DAVIDSON) = 15 468s Energy at sites (6, 7) is -109.151043410443 469s Stats: nIt(DAVIDSON) = 15 469s Energy at sites (5, 6) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 8 470s Energy at sites (4, 5) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.151043410447 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.151043410446 470s ****************************************************************** 470s *** Information on left sweep 0 of instruction 1: 470s *** Elapsed wall time = 2.144825 seconds 470s *** |--> S.join = 0.011036 seconds 470s *** |--> S.solve = 1.823057 seconds 470s *** |--> S.split = 0.034801 seconds 470s *** |--> Tensor update = 0.275404 seconds 470s *** |--> create = 0.026881 seconds 470s *** |--> destroy = 0.005887 seconds 470s *** |--> disk write = 0.066016 seconds 470s *** |--> disk read = 0.025116 seconds 470s *** |--> calc = 0.151284 seconds 470s *** Disk write bandwidth = 287.128084213249 MB/s 470s *** Disk read bandwidth = 754.818564711302 MB/s 470s *** Minimum energy = -109.151043410447 470s *** Maximum discarded weight = 0 470s ****************************************************************** 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (0, 1) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.151043410447 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (4, 5) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (5, 6) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (6, 7) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (7, 8) is -109.151043410446 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (8, 9) is -109.151043410447 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (9, 10) is -109.151043410446 470s ****************************************************************** 470s *** Information on right sweep 0 of instruction 1: 470s *** Elapsed wall time = 0.701139 seconds 470s *** |--> S.join = 0.019148 seconds 470s *** |--> S.solve = 0.311873 seconds 470s *** |--> S.split = 0.04943 seconds 470s *** |--> Tensor update = 0.320051 seconds 470s *** |--> create = 0.028822 seconds 470s *** |--> destroy = 0.004632 seconds 470s *** |--> disk write = 0.065051 seconds 470s *** |--> disk read = 0.027268 seconds 470s *** |--> calc = 0.19409 seconds 470s *** Disk write bandwidth = 291.433230408281 MB/s 470s *** Disk read bandwidth = 695.138903015325 MB/s 470s *** Minimum energy = -109.151043410447 470s *** Maximum discarded weight = 0 470s *** Energy difference with respect to previous leftright sweep = 1.09139364212751e-11 470s ****************************************************************** 470s *** Information on completed instruction 1: 470s *** The reduced virtual dimension DSU(2) = 1000 470s *** The total number of reduced MPS variables = 42088 470s *** Minimum energy encountered during all instructions = -109.151043410447 470s *** Minimum energy encountered during the last sweep = -109.151043410447 470s *** Maximum discarded weight during the last sweep = 0 470s ****************************************************************** 470s ******************************************** 470s *** 2-RDM and Correlations calculation *** 470s ******************************************** 471s N(N-1) = 90 471s Double trace of DMRG 2-RDM = 90.0000000000001 471s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 471s NOON of irrep Ag = [ 1.98870993934644 , 1.97535639881486 , 0.0098465852298547 , 0.00471479202190391 ]. 471s NOON of irrep B2g = [ 0.0697523373930951 ]. 471s NOON of irrep B3g = [ 0.0697523373931405 ]. 471s NOON of irrep B1u = [ 1.97775815302067 , 0.0233194557796302 , 0.0072091536817746 , 0.00159949148610137 ]. 471s NOON of irrep B2u = [ 1.93599067791625 ]. 471s NOON of irrep B3u = [ 1.93599067791629 ]. 471s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970314 , 1.33875135445528 , 1.37978878235954 , 1.20422722448628 , 0.251359552851201 , 0.251359552851514 , 1.04224606515302 , 1.36623478648855 , 1.27403575340181 , 0.225831231489886 , 0.240070983615956 , 0.240070983615673 ]. 471s Idistance(0) = 8.9365928052874 471s Idistance(1) = 11.6738882243601 471s Idistance(2) = 19.847965232389 471s *************************************************** 471s *** Timing information 2-RDM and Correlations *** 471s *************************************************** 471s *** Elapsed wall time = 0.984132 seconds 471s *** |--> MPS gauge change = 0.115914 seconds 471s *** |--> Diagram calc = 0.152422 seconds 471s *** |--> Tensor update = 0.714013 seconds 471s *** |--> create = 0.056939 seconds 471s *** |--> destroy = 0.013091 seconds 471s *** |--> disk write = 0.145317 seconds 471s *** |--> disk read = 0.05691 seconds 471s *** |--> calc = 0.441058 seconds 471s *** Disk write bandwidth = 261.063509034613 MB/s 471s *** Disk read bandwidth = 666.613353406832 MB/s 471s *************************************************** 471s Info on DMRG::operators rm call to system: 0 472s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352544616115 473s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 473s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967026833 473s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 473s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 8.62491704603063e-13 473s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46250540171755 -0.462505401717555 474s 474s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 474s Copyright (C) 2013-2021 Sebastian Wouters 474s 474s This program is free software; you can redistribute it and/or modify 474s it under the terms of the GNU General Public License as published by 474s the Free Software Foundation; either version 2 of the License, or 474s (at your option) any later version. 474s 474s This program is distributed in the hope that it will be useful, 474s but WITHOUT ANY WARRANTY; without even the implied warranty of 474s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 474s GNU General Public License for more details. 474s 474s You should have received a copy of the GNU General Public License along 474s with this program; if not, write to the Free Software Foundation, Inc., 474s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 474s 474s Stats: nIt(DAVIDSON) = 6 474s Energy at sites (10, 11) is -101.68709200136 474s Stats: nIt(DAVIDSON) = 11 474s Energy at sites (9, 10) is -102.046648064811 474s Stats: nIt(DAVIDSON) = 15 474s Energy at sites (8, 9) is -103.204986578643 474s Stats: nIt(DAVIDSON) = 18 474s Energy at sites (7, 8) is -105.130114925455 475s Stats: nIt(DAVIDSON) = 27 475s Energy at sites (6, 7) is -107.65007968101 477s Stats: nIt(DAVIDSON) = 32 477s Energy at sites (5, 6) is -109.151032616218 477s Stats: nIt(DAVIDSON) = 10 477s Energy at sites (4, 5) is -109.151043507909 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (3, 4) is -109.151043507909 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (2, 3) is -109.15104350791 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (1, 2) is -109.15104350791 477s ****************************************************************** 477s *** Information on left sweep 0 of instruction 0: 477s *** Elapsed wall time = 3.544106 seconds 477s *** |--> S.join = 0.013365 seconds 477s *** |--> S.solve = 3.277928 seconds 477s *** |--> S.split = 0.034668 seconds 477s *** |--> Tensor update = 0.217429 seconds 477s *** |--> create = 0.027369 seconds 477s *** |--> destroy = 0.006754 seconds 477s *** |--> disk write = 0.066721 seconds 477s *** |--> disk read = 0.027976 seconds 477s *** |--> calc = 0.088282 seconds 477s *** Disk write bandwidth = 284.094177356782 MB/s 477s *** Disk read bandwidth = 677.65309805866 MB/s 477s *** Minimum energy = -109.15104350791 477s *** Maximum discarded weight = 0 477s ****************************************************************** 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (0, 1) is -109.15104350791 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (1, 2) is -109.15104350791 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (2, 3) is -109.15104350791 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (3, 4) is -109.15104350791 477s Stats: nIt(DAVIDSON) = 1 477s Energy at sites (4, 5) is -109.151043507909 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (5, 6) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (6, 7) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (7, 8) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (8, 9) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (9, 10) is -109.15104350791 478s ****************************************************************** 478s *** Information on right sweep 0 of instruction 0: 478s *** Elapsed wall time = 0.320088 seconds 478s *** |--> S.join = 0.004213 seconds 478s *** |--> S.solve = 0.114102 seconds 478s *** |--> S.split = 0.018403 seconds 478s *** |--> Tensor update = 0.182979 seconds 478s *** |--> create = 0.025677 seconds 478s *** |--> destroy = 0.008051 seconds 478s *** |--> disk write = 0.061862 seconds 478s *** |--> disk read = 0.026649 seconds 478s *** |--> calc = 0.060571 seconds 478s *** Disk write bandwidth = 306.45667891903 MB/s 478s *** Disk read bandwidth = 711.285511929974 MB/s 478s *** Minimum energy = -109.15104350791 478s *** Maximum discarded weight = 0 478s *** Energy difference with respect to previous leftright sweep = 109.15104350791 478s ****************************************************************** 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (10, 11) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (9, 10) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (8, 9) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (7, 8) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (6, 7) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (5, 6) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (4, 5) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (3, 4) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (2, 3) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (1, 2) is -109.15104350791 478s ****************************************************************** 478s *** Information on left sweep 1 of instruction 0: 478s *** Elapsed wall time = 0.368847 seconds 478s *** |--> S.join = 0.005626 seconds 478s *** |--> S.solve = 0.13008 seconds 478s *** |--> S.split = 0.019558 seconds 478s *** |--> Tensor update = 0.212941 seconds 478s *** |--> create = 0.025128 seconds 478s *** |--> destroy = 0.006655 seconds 478s *** |--> disk write = 0.065331 seconds 478s *** |--> disk read = 0.027882 seconds 478s *** |--> calc = 0.08776 seconds 478s *** Disk write bandwidth = 290.138641799787 MB/s 478s *** Disk read bandwidth = 679.937704299873 MB/s 478s *** Minimum energy = -109.15104350791 478s *** Maximum discarded weight = 0 478s ****************************************************************** 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (0, 1) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (1, 2) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (2, 3) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (3, 4) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (4, 5) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (5, 6) is -109.151043507909 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (6, 7) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (7, 8) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (8, 9) is -109.15104350791 478s Stats: nIt(DAVIDSON) = 1 478s Energy at sites (9, 10) is -109.15104350791 479s ****************************************************************** 479s *** Information on right sweep 1 of instruction 0: 479s *** Elapsed wall time = 0.487864 seconds 479s *** |--> S.join = 0.015911 seconds 479s *** |--> S.solve = 0.208138 seconds 479s *** |--> S.split = 0.03218 seconds 479s *** |--> Tensor update = 0.231058 seconds 479s *** |--> create = 0.026299 seconds 479s *** |--> destroy = 0.006115 seconds 479s *** |--> disk write = 0.062612 seconds 479s *** |--> disk read = 0.025724 seconds 479s *** |--> calc = 0.110127 seconds 479s *** Disk write bandwidth = 302.78577702819 MB/s 479s *** Disk read bandwidth = 736.862370059939 MB/s 479s *** Minimum energy = -109.15104350791 479s *** Maximum discarded weight = 0 479s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 479s ****************************************************************** 479s *** Information on completed instruction 0: 479s *** The reduced virtual dimension DSU(2) = 500 479s *** The total number of reduced MPS variables = 42088 479s *** Minimum energy encountered during all instructions = -109.15104350791 479s *** Minimum energy encountered during the last sweep = -109.15104350791 479s *** Maximum discarded weight during the last sweep = 0 479s ****************************************************************** 479s Stats: nIt(DAVIDSON) = 6 479s Energy at sites (10, 11) is -109.151043507913 479s Stats: nIt(DAVIDSON) = 9 479s Energy at sites (9, 10) is -109.15104350792 479s Stats: nIt(DAVIDSON) = 9 479s Energy at sites (8, 9) is -109.15104350792 479s Stats: nIt(DAVIDSON) = 10 479s Energy at sites (7, 8) is -109.151043507921 479s Stats: nIt(DAVIDSON) = 15 479s Energy at sites (6, 7) is -109.151043507924 480s Stats: nIt(DAVIDSON) = 16 480s Energy at sites (5, 6) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 9 481s Energy at sites (4, 5) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (3, 4) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (2, 3) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (1, 2) is -109.151043507928 481s ****************************************************************** 481s *** Information on left sweep 0 of instruction 1: 481s *** Elapsed wall time = 2.259903 seconds 481s *** |--> S.join = 0.010653 seconds 481s *** |--> S.solve = 1.979231 seconds 481s *** |--> S.split = 0.028535 seconds 481s *** |--> Tensor update = 0.240927 seconds 481s *** |--> create = 0.0283 seconds 481s *** |--> destroy = 0.005843 seconds 481s *** |--> disk write = 0.06597 seconds 481s *** |--> disk read = 0.027003 seconds 481s *** |--> calc = 0.113614 seconds 481s *** Disk write bandwidth = 287.328294791904 MB/s 481s *** Disk read bandwidth = 702.07099475203 MB/s 481s *** Minimum energy = -109.151043507928 481s *** Maximum discarded weight = 0 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (0, 1) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (1, 2) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (2, 3) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (3, 4) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (4, 5) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (8, 9) is -109.151043507928 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (9, 10) is -109.151043507928 481s ****************************************************************** 481s *** Information on right sweep 0 of instruction 1: 481s *** Elapsed wall time = 0.369373 seconds 481s *** |--> S.join = 0.006976 seconds 481s *** |--> S.solve = 0.149015 seconds 481s *** |--> S.split = 0.02267 seconds 481s *** |--> Tensor update = 0.190239 seconds 481s *** |--> create = 0.02601 seconds 481s *** |--> destroy = 0.006671 seconds 481s *** |--> disk write = 0.061448 seconds 481s *** |--> disk read = 0.025816 seconds 481s *** |--> calc = 0.070067 seconds 481s *** Disk write bandwidth = 308.521401368459 MB/s 481s *** Disk read bandwidth = 734.236427309493 MB/s 481s *** Minimum energy = -109.151043507928 481s *** Maximum discarded weight = 0 481s *** Energy difference with respect to previous leftright sweep = 1.8431478565617e-11 481s ****************************************************************** 481s *** Information on completed instruction 1: 481s *** The reduced virtual dimension DSU(2) = 1000 481s *** The total number of reduced MPS variables = 42088 481s *** Minimum energy encountered during all instructions = -109.151043507928 481s *** Minimum energy encountered during the last sweep = -109.151043507928 481s *** Maximum discarded weight during the last sweep = 0 481s ****************************************************************** 481s ******************************************** 481s *** 2-RDM and Correlations calculation *** 481s ******************************************** 481s N(N-1) = 90 481s Double trace of DMRG 2-RDM = 89.9999999999999 481s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507928 481s NOON of irrep Ag = [ 1.98871065865291 , 1.97536183965359 , 0.00984594670534813 , 0.00470488709386262 ]. 481s NOON of irrep B2g = [ 0.0697521678867049 ]. 481s NOON of irrep B3g = [ 0.0697521678870295 ]. 481s NOON of irrep B1u = [ 1.97776167376143 , 0.0233210632730872 , 0.0072072030108979 , 0.0015995288504593 ]. 481s NOON of irrep B2u = [ 1.93599143161216 ]. 481s NOON of irrep B3u = [ 1.93599143161251 ]. 482s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463580010815 , 1.3387471284276 , 1.37978704004085 , 1.20421807695418 , 0.251356530092347 , 0.251356530093022 , 1.04223029712833 , 1.36623614735861 , 1.27404267032651 , 0.225830080262085 , 0.240066866650247 , 0.240066866649506 ]. 482s Idistance(0) = 8.93660299642312 482s Idistance(1) = 11.673893247423 482s Idistance(2) = 19.8477395283918 482s *************************************************** 482s *** Timing information 2-RDM and Correlations *** 482s *************************************************** 482s *** Elapsed wall time = 0.653564 seconds 482s *** |--> MPS gauge change = 0.037966 seconds 482s *** |--> Diagram calc = 0.098912 seconds 482s *** |--> Tensor update = 0.515036 seconds 482s *** |--> create = 0.057975 seconds 482s *** |--> destroy = 0.019652 seconds 482s *** |--> disk write = 0.133548 seconds 482s *** |--> disk read = 0.057905 seconds 482s *** |--> calc = 0.245162 seconds 482s *** Disk write bandwidth = 284.069892041684 MB/s 482s *** Disk read bandwidth = 655.158724503632 MB/s 482s *************************************************** 482s Info on DMRG::operators rm call to system: 0 482s DMRGSCF::construct_gradient : Norm of the gradient = 5.60659051963669e-06 484s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 484s DMRGSCF::augmentedHessianNR : Norm of the update = 6.71697993067065e-05 484s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 484s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.46287641261954e-13 484s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15652826217724 -0.219394070562858 0.0628658083856144 484s 484s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 484s Copyright (C) 2013-2021 Sebastian Wouters 484s 484s This program is free software; you can redistribute it and/or modify 484s it under the terms of the GNU General Public License as published by 484s the Free Software Foundation; either version 2 of the License, or 484s (at your option) any later version. 484s 484s This program is distributed in the hope that it will be useful, 484s but WITHOUT ANY WARRANTY; without even the implied warranty of 484s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 484s GNU General Public License for more details. 484s 484s You should have received a copy of the GNU General Public License along 484s with this program; if not, write to the Free Software Foundation, Inc., 484s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 484s 484s Stats: nIt(DAVIDSON) = 7 484s Energy at sites (10, 11) is -101.489208185686 484s Stats: nIt(DAVIDSON) = 9 484s Energy at sites (9, 10) is -102.722624963648 484s Stats: nIt(DAVIDSON) = 9 484s Energy at sites (8, 9) is -103.959094504656 484s Stats: nIt(DAVIDSON) = 15 484s Energy at sites (7, 8) is -105.107428281028 484s Stats: nIt(DAVIDSON) = 29 484s Energy at sites (6, 7) is -107.603386379127 486s Stats: nIt(DAVIDSON) = 36 486s Energy at sites (5, 6) is -109.151034847078 487s Stats: nIt(DAVIDSON) = 10 487s Energy at sites (4, 5) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (3, 4) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (2, 3) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (1, 2) is -109.151043507995 487s ****************************************************************** 487s *** Information on left sweep 0 of instruction 0: 487s *** Elapsed wall time = 3.035973 seconds 487s *** |--> S.join = 0.006271 seconds 487s *** |--> S.solve = 2.778274 seconds 487s *** |--> S.split = 0.024804 seconds 487s *** |--> Tensor update = 0.226076 seconds 487s *** |--> create = 0.025068 seconds 487s *** |--> destroy = 0.005946 seconds 487s *** |--> disk write = 0.064001 seconds 487s *** |--> disk read = 0.027974 seconds 487s *** |--> calc = 0.102861 seconds 487s *** Disk write bandwidth = 296.167991241104 MB/s 487s *** Disk read bandwidth = 677.701546839532 MB/s 487s *** Minimum energy = -109.151043507995 487s *** Maximum discarded weight = 0 487s ****************************************************************** 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (0, 1) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (1, 2) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (2, 3) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (3, 4) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (4, 5) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (5, 6) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (6, 7) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (7, 8) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (8, 9) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (9, 10) is -109.151043507995 487s ****************************************************************** 487s *** Information on right sweep 0 of instruction 0: 487s *** Elapsed wall time = 0.43812 seconds 487s *** |--> S.join = 0.007556 seconds 487s *** |--> S.solve = 0.191293 seconds 487s *** |--> S.split = 0.026488 seconds 487s *** |--> Tensor update = 0.212267 seconds 487s *** |--> create = 0.025098 seconds 487s *** |--> destroy = 0.005906 seconds 487s *** |--> disk write = 0.061664 seconds 487s *** |--> disk read = 0.026612 seconds 487s *** |--> calc = 0.092818 seconds 487s *** Disk write bandwidth = 307.440695888834 MB/s 487s *** Disk read bandwidth = 712.274447896508 MB/s 487s *** Minimum energy = -109.151043507995 487s *** Maximum discarded weight = 0 487s *** Energy difference with respect to previous leftright sweep = 109.151043507995 487s ****************************************************************** 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (10, 11) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (9, 10) is -109.151043507995 487s Stats: nIt(DAVIDSON) = 1 487s Energy at sites (8, 9) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (7, 8) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (6, 7) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (5, 6) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (4, 5) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (3, 4) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (2, 3) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (1, 2) is -109.151043507995 488s ****************************************************************** 488s *** Information on left sweep 1 of instruction 0: 488s *** Elapsed wall time = 0.434846 seconds 488s *** |--> S.join = 0.008167 seconds 488s *** |--> S.solve = 0.170546 seconds 488s *** |--> S.split = 0.024041 seconds 488s *** |--> Tensor update = 0.231586 seconds 488s *** |--> create = 0.026093 seconds 488s *** |--> destroy = 0.006873 seconds 488s *** |--> disk write = 0.067958 seconds 488s *** |--> disk read = 0.0249 seconds 488s *** |--> calc = 0.10556 seconds 488s *** Disk write bandwidth = 278.92297606495 MB/s 488s *** Disk read bandwidth = 761.366388405183 MB/s 488s *** Minimum energy = -109.151043507995 488s *** Maximum discarded weight = 0 488s ****************************************************************** 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (0, 1) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (1, 2) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (2, 3) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (3, 4) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (4, 5) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (5, 6) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (6, 7) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (7, 8) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (8, 9) is -109.151043507995 488s Stats: nIt(DAVIDSON) = 1 488s Energy at sites (9, 10) is -109.151043507995 488s ****************************************************************** 488s *** Information on right sweep 1 of instruction 0: 488s *** Elapsed wall time = 0.410417 seconds 488s *** |--> S.join = 0.010317 seconds 488s *** |--> S.solve = 0.16256 seconds 488s *** |--> S.split = 0.025596 seconds 488s *** |--> Tensor update = 0.211425 seconds 488s *** |--> create = 0.027214 seconds 488s *** |--> destroy = 0.006722 seconds 488s *** |--> disk write = 0.060548 seconds 488s *** |--> disk read = 0.024391 seconds 488s *** |--> calc = 0.092051 seconds 488s *** Disk write bandwidth = 313.1073375056 MB/s 488s *** Disk read bandwidth = 777.132860785613 MB/s 488s *** Minimum energy = -109.151043507995 488s *** Maximum discarded weight = 0 488s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 488s ****************************************************************** 488s *** Information on completed instruction 0: 488s *** The reduced virtual dimension DSU(2) = 500 488s *** The total number of reduced MPS variables = 42088 488s *** Minimum energy encountered during all instructions = -109.151043507995 488s *** Minimum energy encountered during the last sweep = -109.151043507995 488s *** Maximum discarded weight during the last sweep = 0 488s ****************************************************************** 488s Stats: nIt(DAVIDSON) = 6 488s Energy at sites (10, 11) is -109.151043508 488s Stats: nIt(DAVIDSON) = 9 488s Energy at sites (9, 10) is -109.151043508009 488s Stats: nIt(DAVIDSON) = 9 488s Energy at sites (8, 9) is -109.151043508011 488s Stats: nIt(DAVIDSON) = 10 488s Energy at sites (7, 8) is -109.151043508012 489s Stats: nIt(DAVIDSON) = 15 489s Energy at sites (6, 7) is -109.151043508014 490s Stats: nIt(DAVIDSON) = 15 490s Energy at sites (5, 6) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 9 490s Energy at sites (4, 5) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (3, 4) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (2, 3) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (1, 2) is -109.15104350802 490s ****************************************************************** 490s *** Information on left sweep 0 of instruction 1: 490s *** Elapsed wall time = 1.806885 seconds 490s *** |--> S.join = 0.006787 seconds 490s *** |--> S.solve = 1.552083 seconds 490s *** |--> S.split = 0.025525 seconds 490s *** |--> Tensor update = 0.222003 seconds 490s *** |--> create = 0.025503 seconds 490s *** |--> destroy = 0.006784 seconds 490s *** |--> disk write = 0.060035 seconds 490s *** |--> disk read = 0.025067 seconds 490s *** |--> calc = 0.104431 seconds 490s *** Disk write bandwidth = 315.733282375645 MB/s 490s *** Disk read bandwidth = 756.294054784739 MB/s 490s *** Minimum energy = -109.15104350802 490s *** Maximum discarded weight = 0 490s ****************************************************************** 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (0, 1) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (1, 2) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (2, 3) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (3, 4) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (4, 5) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (5, 6) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (6, 7) is -109.15104350802 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (7, 8) is -109.15104350802 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (8, 9) is -109.15104350802 491s Stats: nIt(DAVIDSON) = 1 491s Energy at sites (9, 10) is -109.15104350802 491s ****************************************************************** 491s *** Information on right sweep 0 of instruction 1: 491s *** Elapsed wall time = 0.471212 seconds 491s *** |--> S.join = 0.007252 seconds 491s *** |--> S.solve = 0.184881 seconds 491s *** |--> S.split = 0.037487 seconds 491s *** |--> Tensor update = 0.241054 seconds 491s *** |--> create = 0.025838 seconds 491s *** |--> destroy = 0.006194 seconds 491s *** |--> disk write = 0.064142 seconds 491s *** |--> disk read = 0.024902 seconds 491s *** |--> calc = 0.119756 seconds 491s *** Disk write bandwidth = 295.563329351892 MB/s 491s *** Disk read bandwidth = 761.185752446465 MB/s 491s *** Minimum energy = -109.15104350802 491s *** Maximum discarded weight = 0 491s *** Energy difference with respect to previous leftright sweep = 2.51674237006227e-11 491s ****************************************************************** 491s *** Information on completed instruction 1: 491s *** The reduced virtual dimension DSU(2) = 1000 491s *** The total number of reduced MPS variables = 42088 491s *** Minimum energy encountered during all instructions = -109.15104350802 491s *** Minimum energy encountered during the last sweep = -109.15104350802 491s *** Maximum discarded weight during the last sweep = 0 491s ****************************************************************** 491s ******************************************** 491s *** 2-RDM and Correlations calculation *** 491s ******************************************** 491s N(N-1) = 90 491s Double trace of DMRG 2-RDM = 90.0000000000001 491s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 491s NOON of irrep Ag = [ 1.98871063387597 , 1.97536197394914 , 0.00984591800600445 , 0.00470461466450093 ]. 491s NOON of irrep B2g = [ 0.0697523239699595 ]. 491s NOON of irrep B3g = [ 0.0697523239693769 ]. 491s NOON of irrep B1u = [ 1.9777616985248 , 0.0233211322440459 , 0.0072071688617367 , 0.00159956956627098 ]. 491s NOON of irrep B2u = [ 1.93599132118418 ]. 491s NOON of irrep B3u = [ 1.93599132118403 ]. 491s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746352553472 , 1.33874699631991 , 1.37978701778929 , 1.20421785683217 , 0.251356880592827 , 0.251356880591166 , 1.04222966052415 , 1.36623614177012 , 1.27404306990934 , 0.225830086959973 , 0.24006713614769 , 0.240067136148522 ]. 491s Idistance(0) = 8.93660334278383 491s Idistance(1) = 11.6738935528255 491s Idistance(2) = 19.847735210892 491s *************************************************** 491s *** Timing information 2-RDM and Correlations *** 491s *************************************************** 491s *** Elapsed wall time = 0.703584 seconds 491s *** |--> MPS gauge change = 0.045289 seconds 491s *** |--> Diagram calc = 0.104533 seconds 491s *** |--> Tensor update = 0.551922 seconds 491s *** |--> create = 0.055852 seconds 491s *** |--> destroy = 0.015059 seconds 491s *** |--> disk write = 0.136951 seconds 491s *** |--> disk read = 0.057248 seconds 491s *** |--> calc = 0.286152 seconds 491s *** Disk write bandwidth = 277.011237175215 MB/s 491s *** Disk read bandwidth = 662.67757724956 MB/s 491s *************************************************** 491s Info on DMRG::operators rm call to system: 0 492s DMRGSCF::construct_gradient : Norm of the gradient = 2.14208343902486e-07 492s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 492s DMRGSCF::augmentedHessianNR : Norm of the update = 6.8421624522471e-07 492s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 492s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 4.81904679291493e-13 492s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.03457532665258 -0.0388197144495076 0.00587792729944696 -0.00163353950252121 492s 492s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 492s Copyright (C) 2013-2021 Sebastian Wouters 492s 492s This program is free software; you can redistribute it and/or modify 492s it under the terms of the GNU General Public License as published by 492s the Free Software Foundation; either version 2 of the License, or 492s (at your option) any later version. 492s 492s This program is distributed in the hope that it will be useful, 492s but WITHOUT ANY WARRANTY; without even the implied warranty of 492s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 492s GNU General Public License for more details. 492s 492s You should have received a copy of the GNU General Public License along 492s with this program; if not, write to the Free Software Foundation, Inc., 492s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 492s 492s Stats: nIt(DAVIDSON) = 8 492s Energy at sites (10, 11) is -102.153216181852 492s Stats: nIt(DAVIDSON) = 9 492s Energy at sites (9, 10) is -103.107863630753 492s Stats: nIt(DAVIDSON) = 8 492s Energy at sites (8, 9) is -104.151046444243 492s Stats: nIt(DAVIDSON) = 13 492s Energy at sites (7, 8) is -105.290690592916 492s Stats: nIt(DAVIDSON) = 27 492s Energy at sites (6, 7) is -107.682884616073 495s Stats: nIt(DAVIDSON) = 36 495s Energy at sites (5, 6) is -109.151019171285 496s Stats: nIt(DAVIDSON) = 11 496s Energy at sites (4, 5) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (3, 4) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (2, 3) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (1, 2) is -109.151043508006 496s ****************************************************************** 496s *** Information on left sweep 0 of instruction 0: 496s *** Elapsed wall time = 4.060705 seconds 496s *** |--> S.join = 0.009458 seconds 496s *** |--> S.solve = 3.784 seconds 496s *** |--> S.split = 0.032431 seconds 496s *** |--> Tensor update = 0.234242 seconds 496s *** |--> create = 0.026283 seconds 496s *** |--> destroy = 0.006085 seconds 496s *** |--> disk write = 0.068818 seconds 496s *** |--> disk read = 0.023224 seconds 496s *** |--> calc = 0.10945 seconds 496s *** Disk write bandwidth = 275.43735080098 MB/s 496s *** Disk read bandwidth = 816.311706479894 MB/s 496s *** Minimum energy = -109.151043508006 496s *** Maximum discarded weight = 0 496s ****************************************************************** 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (0, 1) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (1, 2) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (2, 3) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (3, 4) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (4, 5) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (5, 6) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (6, 7) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (7, 8) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (8, 9) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (9, 10) is -109.151043508006 496s ****************************************************************** 496s *** Information on right sweep 0 of instruction 0: 496s *** Elapsed wall time = 0.433144 seconds 496s *** |--> S.join = 0.008385 seconds 496s *** |--> S.solve = 0.181065 seconds 496s *** |--> S.split = 0.026086 seconds 496s *** |--> Tensor update = 0.217054 seconds 496s *** |--> create = 0.026311 seconds 496s *** |--> destroy = 0.005324 seconds 496s *** |--> disk write = 0.06291 seconds 496s *** |--> disk read = 0.02399 seconds 496s *** |--> calc = 0.098046 seconds 496s *** Disk write bandwidth = 301.351503279114 MB/s 496s *** Disk read bandwidth = 790.122868170983 MB/s 496s *** Minimum energy = -109.151043508006 496s *** Maximum discarded weight = 0 496s *** Energy difference with respect to previous leftright sweep = 109.151043508006 496s ****************************************************************** 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (10, 11) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (9, 10) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (8, 9) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (7, 8) is -109.151043508006 496s Stats: nIt(DAVIDSON) = 1 496s Energy at sites (6, 7) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (5, 6) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (4, 5) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (3, 4) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (2, 3) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (1, 2) is -109.151043508006 497s ****************************************************************** 497s *** Information on left sweep 1 of instruction 0: 497s *** Elapsed wall time = 0.622356 seconds 497s *** |--> S.join = 0.018662 seconds 497s *** |--> S.solve = 0.268507 seconds 497s *** |--> S.split = 0.037015 seconds 497s *** |--> Tensor update = 0.297469 seconds 497s *** |--> create = 0.029983 seconds 497s *** |--> destroy = 0.004885 seconds 497s *** |--> disk write = 0.069231 seconds 497s *** |--> disk read = 0.025037 seconds 497s *** |--> calc = 0.168133 seconds 497s *** Disk write bandwidth = 273.794219459807 MB/s 497s *** Disk read bandwidth = 757.200266457206 MB/s 497s *** Minimum energy = -109.151043508006 497s *** Maximum discarded weight = 0 497s ****************************************************************** 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (0, 1) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (1, 2) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (2, 3) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (3, 4) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (4, 5) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (5, 6) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (6, 7) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (7, 8) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (8, 9) is -109.151043508006 497s Stats: nIt(DAVIDSON) = 1 497s Energy at sites (9, 10) is -109.151043508006 497s ****************************************************************** 497s *** Information on right sweep 1 of instruction 0: 497s *** Elapsed wall time = 0.478015 seconds 497s *** |--> S.join = 0.011028 seconds 497s *** |--> S.solve = 0.206127 seconds 497s *** |--> S.split = 0.03413 seconds 497s *** |--> Tensor update = 0.225649 seconds 497s *** |--> create = 0.025869 seconds 497s *** |--> destroy = 0.006009 seconds 497s *** |--> disk write = 0.062005 seconds 497s *** |--> disk read = 0.026381 seconds 497s *** |--> calc = 0.104916 seconds 497s *** Disk write bandwidth = 305.749908415274 MB/s 497s *** Disk read bandwidth = 718.511337986501 MB/s 497s *** Minimum energy = -109.151043508006 497s *** Maximum discarded weight = 0 497s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 497s ****************************************************************** 497s *** Information on completed instruction 0: 497s *** The reduced virtual dimension DSU(2) = 500 497s *** The total number of reduced MPS variables = 42088 497s *** Minimum energy encountered during all instructions = -109.151043508006 497s *** Minimum energy encountered during the last sweep = -109.151043508006 497s *** Maximum discarded weight during the last sweep = 0 497s ****************************************************************** 497s Stats: nIt(DAVIDSON) = 6 497s Energy at sites (10, 11) is -109.151043508008 497s Stats: nIt(DAVIDSON) = 8 497s Energy at sites (9, 10) is -109.151043508011 497s Stats: nIt(DAVIDSON) = 9 497s Energy at sites (8, 9) is -109.151043508012 497s Stats: nIt(DAVIDSON) = 11 497s Energy at sites (7, 8) is -109.151043508013 498s Stats: nIt(DAVIDSON) = 16 498s Energy at sites (6, 7) is -109.151043508016 499s Stats: nIt(DAVIDSON) = 14 499s Energy at sites (5, 6) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 9 499s Energy at sites (4, 5) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (3, 4) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (2, 3) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (1, 2) is -109.15104350802 499s ****************************************************************** 499s *** Information on left sweep 0 of instruction 1: 499s *** Elapsed wall time = 1.979081 seconds 499s *** |--> S.join = 0.011019 seconds 499s *** |--> S.solve = 1.698549 seconds 499s *** |--> S.split = 0.031735 seconds 499s *** |--> Tensor update = 0.236946 seconds 499s *** |--> create = 0.024967 seconds 499s *** |--> destroy = 0.007118 seconds 499s *** |--> disk write = 0.06844 seconds 499s *** |--> disk read = 0.023579 seconds 499s *** |--> calc = 0.11263 seconds 499s *** Disk write bandwidth = 276.958614953563 MB/s 499s *** Disk read bandwidth = 804.02150520756 MB/s 499s *** Minimum energy = -109.15104350802 499s *** Maximum discarded weight = 0 499s ****************************************************************** 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (0, 1) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (1, 2) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (2, 3) is -109.15104350802 499s Stats: nIt(DAVIDSON) = 1 499s Energy at sites (3, 4) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (4, 5) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (5, 6) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (6, 7) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (7, 8) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (8, 9) is -109.15104350802 500s Stats: nIt(DAVIDSON) = 1 500s Energy at sites (9, 10) is -109.15104350802 500s ****************************************************************** 500s *** Information on right sweep 0 of instruction 1: 500s *** Elapsed wall time = 0.406351 seconds 500s *** |--> S.join = 0.010643 seconds 500s *** |--> S.solve = 0.174872 seconds 500s *** |--> S.split = 0.023411 seconds 500s *** |--> Tensor update = 0.196985 seconds 500s *** |--> create = 0.02522 seconds 500s *** |--> destroy = 0.005422 seconds 500s *** |--> disk write = 0.06053 seconds 500s *** |--> disk read = 0.02352 seconds 500s *** |--> calc = 0.082054 seconds 500s *** Disk write bandwidth = 313.200447237553 MB/s 500s *** Disk read bandwidth = 805.911888070658 MB/s 500s *** Minimum energy = -109.15104350802 500s *** Maximum discarded weight = 0 500s *** Energy difference with respect to previous leftright sweep = 1.43103306982084e-11 500s ****************************************************************** 500s *** Information on completed instruction 1: 500s *** The reduced virtual dimension DSU(2) = 1000 500s *** The total number of reduced MPS variables = 42088 500s *** Minimum energy encountered during all instructions = -109.15104350802 500s *** Minimum energy encountered during the last sweep = -109.15104350802 500s *** Maximum discarded weight during the last sweep = 0 500s ****************************************************************** 500s ******************************************** 500s *** 2-RDM and Correlations calculation *** 500s ******************************************** 500s N(N-1) = 90 500s Double trace of DMRG 2-RDM = 90.0000000000002 500s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 500s NOON of irrep Ag = [ 1.98871063379069 , 1.97536197527046 , 0.00984591691002962 , 0.00470461412804223 ]. 500s NOON of irrep B2g = [ 0.069752332114739 ]. 500s NOON of irrep B3g = [ 0.0697523321145672 ]. 500s NOON of irrep B1u = [ 1.97776169563613 , 0.0233211325716541 , 0.00720716792546227 , 0.00159956992801627 ]. 500s NOON of irrep B2u = [ 1.93599131480517 ]. 500s NOON of irrep B3u = [ 1.93599131480506 ]. 500s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463524592883 , 1.33874699885457 , 1.37978701931513 , 1.20421785040619 , 0.251356900957723 , 0.251356900957482 , 1.04222964479649 , 1.3662361398491 , 1.27404308024149 , 0.225830091657948 , 0.240067153453222 , 0.240067153453353 ]. 500s Idistance(0) = 8.93660337582426 500s Idistance(1) = 11.6738936237763 500s Idistance(2) = 19.8477354156729 500s *************************************************** 500s *** Timing information 2-RDM and Correlations *** 500s *************************************************** 500s *** Elapsed wall time = 0.613142 seconds 500s *** |--> MPS gauge change = 0.032478 seconds 500s *** |--> Diagram calc = 0.100566 seconds 500s *** |--> Tensor update = 0.478033 seconds 500s *** |--> create = 0.053764 seconds 500s *** |--> destroy = 0.015322 seconds 500s *** |--> disk write = 0.123812 seconds 500s *** |--> disk read = 0.053458 seconds 500s *** |--> calc = 0.231023 seconds 500s *** Disk write bandwidth = 306.407827531926 MB/s 500s *** Disk read bandwidth = 709.659282846025 MB/s 500s *************************************************** 500s Info on DMRG::operators rm call to system: 0 501s DMRGSCF::construct_gradient : Norm of the gradient = 3.8274001058496e-08 501s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 501s DMRGSCF::augmentedHessianNR : Norm of the update = 1.01727080563744e-07 501s No file /tmp/CheMPS2_eri_temp.h5 found. 501s 501s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 501s Copyright (C) 2013-2021 Sebastian Wouters 501s 501s This program is free software; you can redistribute it and/or modify 501s it under the terms of the GNU General Public License as published by 501s the Free Software Foundation; either version 2 of the License, or 501s (at your option) any later version. 501s 501s This program is distributed in the hope that it will be useful, 501s but WITHOUT ANY WARRANTY; without even the implied warranty of 501s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 501s GNU General Public License for more details. 501s 501s You should have received a copy of the GNU General Public License along 501s with this program; if not, write to the Free Software Foundation, Inc., 501s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 501s 501s Stats: nIt(DAVIDSON) = 7 501s Energy at sites (10, 11) is -100.815845766009 501s Stats: nIt(DAVIDSON) = 15 501s Energy at sites (9, 10) is -101.965410477177 501s Stats: nIt(DAVIDSON) = 16 501s Energy at sites (8, 9) is -103.174944753249 501s Stats: nIt(DAVIDSON) = 22 501s Energy at sites (7, 8) is -105.034515160525 501s Stats: nIt(DAVIDSON) = 26 501s Energy at sites (6, 7) is -107.530760831299 504s Stats: nIt(DAVIDSON) = 36 504s Energy at sites (5, 6) is -109.151036311939 505s Stats: nIt(DAVIDSON) = 11 505s Energy at sites (4, 5) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (3, 4) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (2, 3) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (1, 2) is -109.151043508007 505s ****************************************************************** 505s *** Information on left sweep 0 of instruction 0: 505s *** Elapsed wall time = 3.859872 seconds 505s *** |--> S.join = 0.008353 seconds 505s *** |--> S.solve = 3.585198 seconds 505s *** |--> S.split = 0.023753 seconds 505s *** |--> Tensor update = 0.241968 seconds 505s *** |--> create = 0.02706 seconds 505s *** |--> destroy = 0.005614 seconds 505s *** |--> disk write = 0.064923 seconds 505s *** |--> disk read = 0.025493 seconds 505s *** |--> calc = 0.118621 seconds 505s *** Disk write bandwidth = 291.961979690123 MB/s 505s *** Disk read bandwidth = 743.656026018478 MB/s 505s *** Minimum energy = -109.151043508007 505s *** Maximum discarded weight = 0 505s ****************************************************************** 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (0, 1) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (1, 2) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (2, 3) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (3, 4) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (4, 5) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (5, 6) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (6, 7) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (7, 8) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (8, 9) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (9, 10) is -109.151043508007 505s ****************************************************************** 505s *** Information on right sweep 0 of instruction 0: 505s *** Elapsed wall time = 0.428174 seconds 505s *** |--> S.join = 0.007655 seconds 505s *** |--> S.solve = 0.180238 seconds 505s *** |--> S.split = 0.025997 seconds 505s *** |--> Tensor update = 0.213696 seconds 505s *** |--> create = 0.025773 seconds 505s *** |--> destroy = 0.005369 seconds 505s *** |--> disk write = 0.063977 seconds 505s *** |--> disk read = 0.027403 seconds 505s *** |--> calc = 0.090868 seconds 505s *** Disk write bandwidth = 296.325602502291 MB/s 505s *** Disk read bandwidth = 691.714323520121 MB/s 505s *** Minimum energy = -109.151043508007 505s *** Maximum discarded weight = 0 505s *** Energy difference with respect to previous leftright sweep = 109.151043508007 505s ****************************************************************** 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (10, 11) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (9, 10) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (8, 9) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (7, 8) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (6, 7) is -109.151043508007 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (5, 6) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (4, 5) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (3, 4) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (2, 3) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (1, 2) is -109.151043508007 506s ****************************************************************** 506s *** Information on left sweep 1 of instruction 0: 506s *** Elapsed wall time = 0.500279 seconds 506s *** |--> S.join = 0.010414 seconds 506s *** |--> S.solve = 0.213255 seconds 506s *** |--> S.split = 0.02473 seconds 506s *** |--> Tensor update = 0.251193 seconds 506s *** |--> create = 0.030176 seconds 506s *** |--> destroy = 0.009673 seconds 506s *** |--> disk write = 0.065448 seconds 506s *** |--> disk read = 0.028964 seconds 506s *** |--> calc = 0.116739 seconds 506s *** Disk write bandwidth = 289.619967110101 MB/s 506s *** Disk read bandwidth = 654.537462756838 MB/s 506s *** Minimum energy = -109.151043508007 506s *** Maximum discarded weight = 0 506s ****************************************************************** 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (0, 1) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (1, 2) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (2, 3) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (3, 4) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (4, 5) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (5, 6) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (6, 7) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (7, 8) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (8, 9) is -109.151043508007 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (9, 10) is -109.151043508007 506s ****************************************************************** 506s *** Information on right sweep 1 of instruction 0: 506s *** Elapsed wall time = 0.594278 seconds 506s *** |--> S.join = 0.008647 seconds 506s *** |--> S.solve = 0.259316 seconds 506s *** |--> S.split = 0.033512 seconds 506s *** |--> Tensor update = 0.292341 seconds 506s *** |--> create = 0.028103 seconds 506s *** |--> destroy = 0.009306 seconds 506s *** |--> disk write = 0.065667 seconds 506s *** |--> disk read = 0.026447 seconds 506s *** |--> calc = 0.162629 seconds 506s *** Disk write bandwidth = 288.699393474486 MB/s 506s *** Disk read bandwidth = 716.718251878167 MB/s 506s *** Minimum energy = -109.151043508007 506s *** Maximum discarded weight = 0 506s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 506s ****************************************************************** 506s *** Information on completed instruction 0: 506s *** The reduced virtual dimension DSU(2) = 500 506s *** The total number of reduced MPS variables = 42088 506s *** Minimum energy encountered during all instructions = -109.151043508007 506s *** Minimum energy encountered during the last sweep = -109.151043508007 506s *** Maximum discarded weight during the last sweep = 0 506s ****************************************************************** 506s Stats: nIt(DAVIDSON) = 6 506s Energy at sites (10, 11) is -109.151043508009 507s Stats: nIt(DAVIDSON) = 8 507s Energy at sites (9, 10) is -109.151043508012 507s Stats: nIt(DAVIDSON) = 9 507s Energy at sites (8, 9) is -109.151043508013 507s Stats: nIt(DAVIDSON) = 11 507s Energy at sites (7, 8) is -109.151043508014 507s Stats: nIt(DAVIDSON) = 15 507s Energy at sites (6, 7) is -109.151043508016 508s Stats: nIt(DAVIDSON) = 15 508s Energy at sites (5, 6) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 8 508s Energy at sites (4, 5) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (3, 4) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (2, 3) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (1, 2) is -109.15104350802 508s ****************************************************************** 508s *** Information on left sweep 0 of instruction 1: 508s *** Elapsed wall time = 1.910673 seconds 508s *** |--> S.join = 0.014 seconds 508s *** |--> S.solve = 1.650238 seconds 508s *** |--> S.split = 0.026151 seconds 508s *** |--> Tensor update = 0.219718 seconds 508s *** |--> create = 0.027945 seconds 508s *** |--> destroy = 0.011351 seconds 508s *** |--> disk write = 0.063601 seconds 508s *** |--> disk read = 0.026729 seconds 508s *** |--> calc = 0.089868 seconds 508s *** Disk write bandwidth = 298.03065372277 MB/s 508s *** Disk read bandwidth = 709.267951337089 MB/s 508s *** Minimum energy = -109.15104350802 508s *** Maximum discarded weight = 0 508s ****************************************************************** 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (0, 1) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (1, 2) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (2, 3) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (3, 4) is -109.15104350802 508s Stats: nIt(DAVIDSON) = 1 508s Energy at sites (4, 5) is -109.15104350802 509s Stats: nIt(DAVIDSON) = 1 509s Energy at sites (5, 6) is -109.15104350802 509s Stats: nIt(DAVIDSON) = 1 509s Energy at sites (6, 7) is -109.15104350802 509s Stats: nIt(DAVIDSON) = 1 509s Energy at sites (7, 8) is -109.15104350802 509s Stats: nIt(DAVIDSON) = 1 509s Energy at sites (8, 9) is -109.15104350802 509s Stats: nIt(DAVIDSON) = 1 509s Energy at sites (9, 10) is -109.15104350802 509s ****************************************************************** 509s *** Information on right sweep 0 of instruction 1: 509s *** Elapsed wall time = 0.331831 seconds 509s *** |--> S.join = 0.005504 seconds 509s *** |--> S.solve = 0.127246 seconds 509s *** |--> S.split = 0.01659 seconds 509s *** |--> Tensor update = 0.182072 seconds 509s *** |--> create = 0.0273 seconds 509s *** |--> destroy = 0.013026 seconds 509s *** |--> disk write = 0.055325 seconds 509s *** |--> disk read = 0.025224 seconds 509s *** |--> calc = 0.061013 seconds 509s *** Disk write bandwidth = 342.666481180101 MB/s 509s *** Disk read bandwidth = 751.468744347521 MB/s 509s *** Minimum energy = -109.15104350802 509s *** Maximum discarded weight = 0 509s *** Energy difference with respect to previous leftright sweep = 1.3017142919125e-11 509s ****************************************************************** 509s *** Information on completed instruction 1: 509s *** The reduced virtual dimension DSU(2) = 1000 509s *** The total number of reduced MPS variables = 42088 509s *** Minimum energy encountered during all instructions = -109.15104350802 509s *** Minimum energy encountered during the last sweep = -109.15104350802 509s *** Maximum discarded weight during the last sweep = 0 509s ****************************************************************** 509s **************************************************** 509s *** 2-RDM, 3-RDM, and Correlations calculation *** 509s **************************************************** 509s N(N-1) = 90 509s Double trace of DMRG 2-RDM = 90 509s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 509s NOON of irrep Ag = [ 1.9887106337908 , 1.97536197527081 , 0.00984591691024077 , 0.00470461412807981 ]. 509s NOON of irrep B2g = [ 0.0697523321153354 ]. 509s NOON of irrep B3g = [ 0.0697523321151642 ]. 509s NOON of irrep B1u = [ 1.97776169563582 , 0.0233211325717121 , 0.00720716792546224 , 0.00159956992801731 ]. 509s NOON of irrep B2u = [ 1.93599131480434 ]. 509s NOON of irrep B3u = [ 1.93599131480423 ]. 510s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463524592939 , 1.33874699885518 , 1.37978701931498 , 1.20421785040516 , 0.25135690095864 , 0.251356900958401 , 1.04222964479525 , 1.36623613984914 , 1.27404308024186 , 0.225830091658467 , 0.240067153454658 , 0.240067153454789 ]. 510s Idistance(0) = 8.93660337582526 510s Idistance(1) = 11.6738936237622 510s Idistance(2) = 19.8477354155293 510s N(N-1)(N-2) = 720 510s Triple trace of DMRG 3-RDM = 719.999999999999 510s *********************************************************** 510s *** Timing information 2-RDM, 3-RDM, and Correlations *** 510s *********************************************************** 510s *** Elapsed wall time = 1.429658 seconds 510s *** |--> MPS gauge change = 0.03221 seconds 510s *** |--> Diagram calc = 0.557031 seconds 510s *** |--> Tensor update = 0.823614 seconds 510s *** |--> create = 0.11477 seconds 510s *** |--> destroy = 0.044751 seconds 510s *** |--> disk write = 0.129067 seconds 510s *** |--> disk read = 0.064101 seconds 510s *** |--> calc = 0.471865 seconds 510s *** Disk write bandwidth = 293.932344769638 MB/s 510s *** Disk read bandwidth = 591.831109380241 MB/s 510s *********************************************************** 513s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 2.462068 seconds. 513s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 515s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 2.570731 seconds. 515s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 518s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 2.867188 seconds. 518s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 521s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 2.91016 seconds. 521s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 524s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 2.605105 seconds. 524s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 527s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 3.072716 seconds. 527s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 530s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.855513 seconds. 530s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 533s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 3.085553 seconds. 533s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 536s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.835721 seconds. 536s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 539s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 3.221822 seconds. 539s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 542s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.965157 seconds. 542s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 546s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 3.595242 seconds. 546s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 546s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 548s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 550s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 3.768654 seconds. 550s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 550s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 552s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 554s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 4.007712 seconds. 554s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 554s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 555s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 556s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 2.761838 seconds. 556s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 557s DMRG::solve_fock : Accuracy = 9.43689570931383e-16 558s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 559s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.758862 seconds. 559s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 560s DMRG::solve_fock : Accuracy = 3.33066907387547e-15 561s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 562s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.87771 seconds. 562s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 562s DMRG::solve_fock : Accuracy = 9.99200722162641e-16 564s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 565s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.896325 seconds. 565s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 565s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 567s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 568s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.955639 seconds. 568s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 568s DMRG::solve_fock : Accuracy = 1.85962356624714e-15 570s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 571s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 3.205055 seconds. 571s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 571s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 573s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 574s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.909957 seconds. 574s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 574s DMRG::solve_fock : Accuracy = 1.4432899320127e-15 576s DMRG::solve_fock : Accuracy = 0 577s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 3.017055 seconds. 577s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 577s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 579s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 580s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.901298 seconds. 580s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 580s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 582s DMRG::solve_fock : Accuracy = 0 583s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 3.037579 seconds. 583s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 583s Info on DMRG::operators rm call to system: 0 583s CASPT2 : Deviation from pseudocanonical = 3.11380865301415 584s No file /tmp/CheMPS2_eri_temp.h5 found. 584s CASPT2 : Deviation from pseudocanonical = 4.44319948132728e-15 584s CASPT2 : Old size V_SD space = 7826 666s CASPT2 : Wall time tensors = 81.474144 seconds 669s CASPT2 : New size V_SD space = 7766 669s CASPT2 : Wall time diag(ovlp) = 2.85813 seconds 669s CASPT2 : Solution algorithm = Davidson 669s CASPT2 : Minimum(diagonal) = 1.24525740105806 680s CASPT2 : Number of iterations = 13 680s CASPT2 : Residual norm = 3.5507732856683e-11 681s CASPT2 : Reference weight = 0.971378386021132 681s CASPT2 : Wall time solution = 12.362102 seconds 681s CASPT2 : E2 [DIAGONAL] = -0.116186995154296 681s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484097893 681s CASPT2 : E2 [VARIATIONAL] = -0.1169794840979 681s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992118 681s Info on system( rm CheMPS2_DIIS.h5 ) = 0 681s 681s autopkgtest [02:41:34]: test bintest: -----------------------] 686s autopkgtest [02:41:39]: test bintest: - - - - - - - - - - results - - - - - - - - - - 686s bintest PASS 690s autopkgtest [02:41:43]: @@@@@@@@@@@@@@@@@@@@ summary 690s libtest PASS 690s pytest PASS 690s bintest PASS