0s autopkgtest [02:32:42]: starting date and time: 2025-11-14 02:32:42+0000 0s autopkgtest [02:32:42]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [02:32:42]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.8j9bcj_e/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --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 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos03-arm64-6.secgroup --name adt-resolute-arm64-chemps2-20251114-023242-juju-7f2275-prod-proposed-migration-environment-2-69745b51-1dce-487f-a2ec-c93a7b7e605a --image adt/ubuntu-resolute-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 5s Creating nova instance adt-resolute-arm64-chemps2-20251114-023242-juju-7f2275-prod-proposed-migration-environment-2-69745b51-1dce-487f-a2ec-c93a7b7e605a from image adt/ubuntu-resolute-arm64-server-20251113.img (UUID bb6b080b-fe01-47ac-8db9-c672882a347d)... 90s autopkgtest [02:34:12]: testbed dpkg architecture: arm64 91s autopkgtest [02:34:13]: testbed apt version: 3.1.11 91s autopkgtest [02:34:13]: @@@@@@@@@@@@@@@@@@@@ test bed setup 91s autopkgtest [02:34:13]: testbed release detected to be: None 93s autopkgtest [02:34:15]: updating testbed package index (apt update) 93s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 93s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 93s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 93s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 93s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 93s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [765 kB] 94s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [81.6 kB] 94s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 94s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 Packages [146 kB] 94s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 c-n-f Metadata [3056 B] 94s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 Packages [107 kB] 94s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 c-n-f Metadata [324 B] 94s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 Packages [439 kB] 94s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 c-n-f Metadata [13.1 kB] 94s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 Packages [12.0 kB] 94s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 c-n-f Metadata [516 B] 96s Fetched 1688 kB in 1s (1405 kB/s) 98s Reading package lists... 99s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 99s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 99s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 100s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 101s Reading package lists... 101s Reading package lists... 102s Building dependency tree... 102s Reading state information... 102s Calculating upgrade... 103s The following packages will be upgraded: 103s 3cpio cron cron-daemon-common libcap2 libcap2-bin libpam-cap liburcu8t64 103s libxml2-16 lto-disabled-list 103s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 103s Need to get 1163 kB of archives. 103s After this operation, 64.5 kB of additional disk space will be used. 103s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 cron arm64 3.0pl1-200ubuntu1 [87.4 kB] 103s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libcap2 arm64 1:2.75-10ubuntu1 [31.2 kB] 103s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libpam-cap arm64 1:2.75-10ubuntu1 [12.7 kB] 103s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 libcap2-bin arm64 1:2.75-10ubuntu1 [32.8 kB] 103s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 libxml2-16 arm64 2.15.1+dfsg-0.3 [639 kB] 104s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 cron-daemon-common all 3.0pl1-200ubuntu1 [15.7 kB] 104s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 liburcu8t64 arm64 0.15.5-1 [64.5 kB] 104s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 3cpio arm64 0.12.0-1ubuntu1 [268 kB] 104s Get:9 http://ftpmaster.internal/ubuntu resolute/main arm64 lto-disabled-list all 72 [12.4 kB] 105s dpkg-preconfigure: unable to re-open stdin: No such file or directory 105s Fetched 1163 kB in 1s (895 kB/s) 106s (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 ... 88137 files and directories currently installed.) 106s Preparing to unpack .../cron_3.0pl1-200ubuntu1_arm64.deb ... 106s Unpacking cron (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 106s Preparing to unpack .../libcap2_1%3a2.75-10ubuntu1_arm64.deb ... 106s Unpacking libcap2:arm64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 106s Setting up libcap2:arm64 (1:2.75-10ubuntu1) ... 106s (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 ... 88137 files and directories currently installed.) 106s Preparing to unpack .../0-libpam-cap_1%3a2.75-10ubuntu1_arm64.deb ... 107s Unpacking libpam-cap:arm64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 107s Preparing to unpack .../1-libcap2-bin_1%3a2.75-10ubuntu1_arm64.deb ... 107s Unpacking libcap2-bin (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 107s Preparing to unpack .../2-libxml2-16_2.15.1+dfsg-0.3_arm64.deb ... 107s Unpacking libxml2-16:arm64 (2.15.1+dfsg-0.3) over (2.14.5+dfsg-0.2build1) ... 107s Preparing to unpack .../3-cron-daemon-common_3.0pl1-200ubuntu1_all.deb ... 107s Unpacking cron-daemon-common (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 108s Preparing to unpack .../4-liburcu8t64_0.15.5-1_arm64.deb ... 108s Unpacking liburcu8t64:arm64 (0.15.5-1) over (0.15.4-1) ... 108s Preparing to unpack .../5-3cpio_0.12.0-1ubuntu1_arm64.deb ... 108s Unpacking 3cpio (0.12.0-1ubuntu1) over (0.11.0-2ubuntu2) ... 108s Preparing to unpack .../6-lto-disabled-list_72_all.deb ... 108s Unpacking lto-disabled-list (72) over (71) ... 108s Setting up liburcu8t64:arm64 (0.15.5-1) ... 108s Setting up 3cpio (0.12.0-1ubuntu1) ... 108s Setting up lto-disabled-list (72) ... 108s Setting up libxml2-16:arm64 (2.15.1+dfsg-0.3) ... 108s Setting up libcap2-bin (1:2.75-10ubuntu1) ... 108s Setting up libpam-cap:arm64 (1:2.75-10ubuntu1) ... 109s Setting up cron-daemon-common (3.0pl1-200ubuntu1) ... 109s Setting up cron (3.0pl1-200ubuntu1) ... 110s Processing triggers for libc-bin (2.42-2ubuntu2) ... 110s Processing triggers for man-db (2.13.1-1) ... 114s autopkgtest [02:34:36]: upgrading testbed (apt dist-upgrade and autopurge) 114s Reading package lists... 115s Building dependency tree... 115s Reading state information... 115s Calculating upgrade... 116s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 116s Reading package lists... 117s Building dependency tree... 117s Reading state information... 117s Solving dependencies... 117s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 118s autopkgtest [02:34:40]: rebooting testbed after setup commands that affected boot 160s autopkgtest [02:35:22]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 09:50:31 UTC 2025 165s autopkgtest [02:35:27]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 171s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 171s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 171s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 171s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 171s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 171s gpgv: Can't check signature: No public key 171s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 171s autopkgtest [02:35:33]: testing package chemps2 version 1.8.12-4 172s autopkgtest [02:35:34]: build not needed 173s autopkgtest [02:35:35]: test libtest: preparing testbed 173s Reading package lists... 174s Building dependency tree... 174s Reading state information... 174s Solving dependencies... 175s The following NEW packages will be installed: 175s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-aarch64-linux-gnu 175s cpp-aarch64-linux-gnu g++ g++-15 g++-15-aarch64-linux-gnu 175s g++-aarch64-linux-gnu gcc gcc-15 gcc-15-aarch64-linux-gnu 175s gcc-aarch64-linux-gnu hdf5-helpers krb5-multidev libaec-dev libaec0 libasan8 175s libblas3 libbrotli-dev libcc1-0 libchemps2-3t64 libchemps2-dev 175s libcurl4-openssl-dev libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev 175s libgmpxx4ldbl libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev 175s libgomp1 libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev 175s libhdf5-fortran-310 libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 175s libhwasan0 libidn2-dev libisl23 libitm1 libjpeg-dev libjpeg-turbo8 175s libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 175s libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev liblapack3 libldap-dev liblsan0 175s libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 libpsl-dev librhash1 175s librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev 175s libtsan2 libubsan1 libunbound8 libzstd-dev nettle-dev pkgconf pkgconf-bin 175s python3-all python3-chemps2 python3-numpy python3-numpy-dev zlib1g-dev 175s 0 upgraded, 85 newly installed, 0 to remove and 0 not upgraded. 175s Need to get 104 MB of archives. 175s After this operation, 384 MB of additional disk space will be used. 175s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-numpy-dev arm64 1:2.3.4+ds-3ubuntu1 [145 kB] 175s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libblas3 arm64 3.12.1-7 [181 kB] 175s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libgfortran5 arm64 15.2.0-7ubuntu1 [450 kB] 176s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 liblapack3 arm64 3.12.1-7 [2300 kB] 177s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-numpy arm64 1:2.3.4+ds-3ubuntu1 [4575 kB] 179s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 libgomp1 arm64 15.2.0-7ubuntu1 [147 kB] 179s Get:7 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec0 arm64 1.1.4-2 [22.2 kB] 179s Get:8 http://ftpmaster.internal/ubuntu resolute/universe arm64 libsz2 arm64 1.1.4-2 [5258 B] 179s Get:9 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-310 arm64 1.14.5+repack-4 [1286 kB] 179s Get:10 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-3t64 arm64 1.8.12-4 [531 kB] 180s Get:11 http://ftpmaster.internal/ubuntu resolute/universe arm64 chemps2 arm64 1.8.12-4 [26.5 kB] 180s Get:12 http://ftpmaster.internal/ubuntu resolute/main arm64 cmake-data all 3.31.6-2ubuntu6 [2295 kB] 181s Get:13 http://ftpmaster.internal/ubuntu resolute/main arm64 libjsoncpp26 arm64 1.9.6-4 [77.6 kB] 181s Get:14 http://ftpmaster.internal/ubuntu resolute/main arm64 librhash1 arm64 1.4.6-1 [131 kB] 181s Get:15 http://ftpmaster.internal/ubuntu resolute/main arm64 cmake arm64 3.31.6-2ubuntu6 [11.6 MB] 184s Get:16 http://ftpmaster.internal/ubuntu resolute/main arm64 libisl23 arm64 0.27-1 [676 kB] 184s Get:17 http://ftpmaster.internal/ubuntu resolute/main arm64 libmpc3 arm64 1.3.1-2 [55.6 kB] 184s Get:18 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [11.7 MB] 187s Get:19 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15 arm64 15.2.0-7ubuntu1 [1026 B] 187s Get:20 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [5736 B] 187s Get:21 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp arm64 4:15.2.0-4ubuntu1 [22.4 kB] 187s Get:22 http://ftpmaster.internal/ubuntu resolute/main arm64 libcc1-0 arm64 15.2.0-7ubuntu1 [49.0 kB] 187s Get:23 http://ftpmaster.internal/ubuntu resolute/main arm64 libitm1 arm64 15.2.0-7ubuntu1 [27.9 kB] 187s Get:24 http://ftpmaster.internal/ubuntu resolute/main arm64 libasan8 arm64 15.2.0-7ubuntu1 [2923 kB] 187s Get:25 http://ftpmaster.internal/ubuntu resolute/main arm64 liblsan0 arm64 15.2.0-7ubuntu1 [1316 kB] 187s Get:26 http://ftpmaster.internal/ubuntu resolute/main arm64 libtsan2 arm64 15.2.0-7ubuntu1 [2689 kB] 188s Get:27 http://ftpmaster.internal/ubuntu resolute/main arm64 libubsan1 arm64 15.2.0-7ubuntu1 [1176 kB] 188s Get:28 http://ftpmaster.internal/ubuntu resolute/main arm64 libhwasan0 arm64 15.2.0-7ubuntu1 [1638 kB] 188s Get:29 http://ftpmaster.internal/ubuntu resolute/main arm64 libgcc-15-dev arm64 15.2.0-7ubuntu1 [2600 kB] 189s Get:30 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [23.1 MB] 193s Get:31 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15 arm64 15.2.0-7ubuntu1 [513 kB] 193s Get:32 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [1206 B] 193s Get:33 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc arm64 4:15.2.0-4ubuntu1 [5016 B] 193s Get:34 http://ftpmaster.internal/ubuntu resolute/main arm64 libstdc++-15-dev arm64 15.2.0-7ubuntu1 [2546 kB] 194s Get:35 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15-aarch64-linux-gnu arm64 15.2.0-7ubuntu1 [13.2 MB] 197s Get:36 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15 arm64 15.2.0-7ubuntu1 [23.7 kB] 197s Get:37 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [956 B] 197s Get:38 http://ftpmaster.internal/ubuntu resolute/main arm64 g++ arm64 4:15.2.0-4ubuntu1 [1080 B] 197s Get:39 http://ftpmaster.internal/ubuntu resolute/universe arm64 hdf5-helpers arm64 1.14.5+repack-4 [17.1 kB] 197s Get:40 http://ftpmaster.internal/ubuntu resolute/main arm64 comerr-dev arm64 2.1-1.47.2-3ubuntu2 [45.6 kB] 197s Get:41 http://ftpmaster.internal/ubuntu resolute/main arm64 libgssrpc4t64 arm64 1.21.3-5ubuntu2 [57.9 kB] 197s Get:42 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5clnt-mit12 arm64 1.21.3-5ubuntu2 [39.7 kB] 197s Get:43 http://ftpmaster.internal/ubuntu resolute/main arm64 libkdb5-10t64 arm64 1.21.3-5ubuntu2 [40.9 kB] 197s Get:44 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5srv-mit12 arm64 1.21.3-5ubuntu2 [54.2 kB] 197s Get:45 http://ftpmaster.internal/ubuntu resolute/main arm64 krb5-multidev arm64 1.21.3-5ubuntu2 [125 kB] 197s Get:46 http://ftpmaster.internal/ubuntu resolute/main arm64 libbrotli-dev arm64 1.1.0-2build6 [355 kB] 197s Get:47 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-dev arm64 1.8.12-4 [603 kB] 197s Get:48 http://ftpmaster.internal/ubuntu resolute/main arm64 libidn2-dev arm64 2.3.8-4 [123 kB] 197s Get:49 http://ftpmaster.internal/ubuntu resolute/main arm64 libkrb5-dev arm64 1.21.3-5ubuntu2 [11.9 kB] 197s Get:50 http://ftpmaster.internal/ubuntu resolute/main arm64 libldap-dev arm64 2.6.10+dfsg-1ubuntu2 [331 kB] 197s Get:51 http://ftpmaster.internal/ubuntu resolute/main arm64 libpkgconf3 arm64 1.8.1-4build1 [33.7 kB] 197s Get:52 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf-bin arm64 1.8.1-4build1 [21.7 kB] 197s Get:53 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf arm64 1.8.1-4build1 [16.8 kB] 197s Get:54 http://ftpmaster.internal/ubuntu resolute/main arm64 libnghttp2-dev arm64 1.64.0-1.1ubuntu1 [119 kB] 197s Get:55 http://ftpmaster.internal/ubuntu resolute/main arm64 libpsl-dev arm64 0.21.2-1.1build1 [77.2 kB] 197s Get:56 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmpxx4ldbl arm64 2:6.3.0+dfsg-5ubuntu1 [9944 B] 197s Get:57 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmp-dev arm64 2:6.3.0+dfsg-5ubuntu1 [348 kB] 197s Get:58 http://ftpmaster.internal/ubuntu resolute/main arm64 libevent-2.1-7t64 arm64 2.1.12-stable-10build1 [152 kB] 197s Get:59 http://ftpmaster.internal/ubuntu resolute/main arm64 libunbound8 arm64 1.22.0-2ubuntu4 [431 kB] 197s Get:60 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-dane0t64 arm64 3.8.9-3ubuntu2 [25.0 kB] 197s Get:61 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-openssl27t64 arm64 3.8.9-3ubuntu2 [25.1 kB] 197s Get:62 http://ftpmaster.internal/ubuntu resolute/main arm64 libp11-kit-dev arm64 0.25.9-2 [29.3 kB] 197s Get:63 http://ftpmaster.internal/ubuntu resolute/main arm64 libtasn1-6-dev arm64 4.20.0-2build1 [93.6 kB] 197s Get:64 http://ftpmaster.internal/ubuntu resolute/main arm64 nettle-dev arm64 3.10.2-1 [1183 kB] 198s Get:65 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls28-dev arm64 3.8.9-3ubuntu2 [1155 kB] 198s Get:66 http://ftpmaster.internal/ubuntu resolute/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu2 [899 kB] 198s Get:67 http://ftpmaster.internal/ubuntu resolute/main arm64 librtmp-dev arm64 2.4+20151223.gitfa8646d.1-3 [70.6 kB] 198s Get:68 http://ftpmaster.internal/ubuntu resolute/main arm64 libssl-dev arm64 3.5.3-1ubuntu2 [3448 kB] 198s Get:69 http://ftpmaster.internal/ubuntu resolute/main arm64 libssh2-1-dev arm64 1.11.1-1build1 [292 kB] 198s Get:70 http://ftpmaster.internal/ubuntu resolute/main arm64 libzstd-dev arm64 1.5.7+dfsg-2 [349 kB] 199s Get:71 http://ftpmaster.internal/ubuntu resolute/main arm64 libcurl4-openssl-dev arm64 8.14.1-2ubuntu1 [535 kB] 199s Get:72 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-cpp-310 arm64 1.14.5+repack-4 [117 kB] 199s Get:73 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-fortran-310 arm64 1.14.5+repack-4 [104 kB] 199s Get:74 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-310 arm64 1.14.5+repack-4 [58.9 kB] 199s Get:75 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-fortran-310 arm64 1.14.5+repack-4 [31.0 kB] 199s Get:76 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-cpp-310 arm64 1.14.5+repack-4 [11.5 kB] 199s Get:77 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8 arm64 2.1.5-4ubuntu2 [165 kB] 199s Get:78 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8-dev arm64 2.1.5-4ubuntu2 [306 kB] 199s Get:79 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8 arm64 8c-2ubuntu11 [2148 B] 199s Get:80 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8-dev arm64 8c-2ubuntu11 [1484 B] 199s Get:81 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-dev arm64 8c-2ubuntu11 [1482 B] 199s Get:82 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec-dev arm64 1.1.4-2 [19.2 kB] 199s Get:83 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-dev arm64 1.14.5+repack-4 [3472 kB] 200s Get:84 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-all arm64 3.13.7-1 [884 B] 200s Get:85 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-chemps2 arm64 1.8.12-4 [111 kB] 201s Fetched 104 MB in 25s (4099 kB/s) 201s Selecting previously unselected package python3-numpy-dev:arm64. 202s (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 ... 88136 files and directories currently installed.) 202s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_arm64.deb ... 202s Unpacking python3-numpy-dev:arm64 (1:2.3.4+ds-3ubuntu1) ... 202s Selecting previously unselected package libblas3:arm64. 202s Preparing to unpack .../01-libblas3_3.12.1-7_arm64.deb ... 202s Unpacking libblas3:arm64 (3.12.1-7) ... 202s Selecting previously unselected package libgfortran5:arm64. 202s Preparing to unpack .../02-libgfortran5_15.2.0-7ubuntu1_arm64.deb ... 202s Unpacking libgfortran5:arm64 (15.2.0-7ubuntu1) ... 202s Selecting previously unselected package liblapack3:arm64. 202s Preparing to unpack .../03-liblapack3_3.12.1-7_arm64.deb ... 202s Unpacking liblapack3:arm64 (3.12.1-7) ... 202s Selecting previously unselected package python3-numpy. 202s Preparing to unpack .../04-python3-numpy_1%3a2.3.4+ds-3ubuntu1_arm64.deb ... 202s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 203s Selecting previously unselected package libgomp1:arm64. 203s Preparing to unpack .../05-libgomp1_15.2.0-7ubuntu1_arm64.deb ... 203s Unpacking libgomp1:arm64 (15.2.0-7ubuntu1) ... 203s Selecting previously unselected package libaec0:arm64. 203s Preparing to unpack .../06-libaec0_1.1.4-2_arm64.deb ... 203s Unpacking libaec0:arm64 (1.1.4-2) ... 203s Selecting previously unselected package libsz2:arm64. 203s Preparing to unpack .../07-libsz2_1.1.4-2_arm64.deb ... 203s Unpacking libsz2:arm64 (1.1.4-2) ... 203s Selecting previously unselected package libhdf5-310:arm64. 203s Preparing to unpack .../08-libhdf5-310_1.14.5+repack-4_arm64.deb ... 203s Unpacking libhdf5-310:arm64 (1.14.5+repack-4) ... 203s Selecting previously unselected package libchemps2-3t64:arm64. 203s Preparing to unpack .../09-libchemps2-3t64_1.8.12-4_arm64.deb ... 203s Unpacking libchemps2-3t64:arm64 (1.8.12-4) ... 203s Selecting previously unselected package chemps2. 203s Preparing to unpack .../10-chemps2_1.8.12-4_arm64.deb ... 203s Unpacking chemps2 (1.8.12-4) ... 203s Selecting previously unselected package cmake-data. 203s Preparing to unpack .../11-cmake-data_3.31.6-2ubuntu6_all.deb ... 203s Unpacking cmake-data (3.31.6-2ubuntu6) ... 204s Selecting previously unselected package libjsoncpp26:arm64. 204s Preparing to unpack .../12-libjsoncpp26_1.9.6-4_arm64.deb ... 204s Unpacking libjsoncpp26:arm64 (1.9.6-4) ... 204s Selecting previously unselected package librhash1:arm64. 204s Preparing to unpack .../13-librhash1_1.4.6-1_arm64.deb ... 204s Unpacking librhash1:arm64 (1.4.6-1) ... 204s Selecting previously unselected package cmake. 204s Preparing to unpack .../14-cmake_3.31.6-2ubuntu6_arm64.deb ... 204s Unpacking cmake (3.31.6-2ubuntu6) ... 204s Selecting previously unselected package libisl23:arm64. 204s Preparing to unpack .../15-libisl23_0.27-1_arm64.deb ... 204s Unpacking libisl23:arm64 (0.27-1) ... 204s Selecting previously unselected package libmpc3:arm64. 204s Preparing to unpack .../16-libmpc3_1.3.1-2_arm64.deb ... 204s Unpacking libmpc3:arm64 (1.3.1-2) ... 204s Selecting previously unselected package cpp-15-aarch64-linux-gnu. 204s Preparing to unpack .../17-cpp-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 204s Unpacking cpp-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package cpp-15. 205s Preparing to unpack .../18-cpp-15_15.2.0-7ubuntu1_arm64.deb ... 205s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package cpp-aarch64-linux-gnu. 205s Preparing to unpack .../19-cpp-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 205s Unpacking cpp-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 205s Selecting previously unselected package cpp. 205s Preparing to unpack .../20-cpp_4%3a15.2.0-4ubuntu1_arm64.deb ... 205s Unpacking cpp (4:15.2.0-4ubuntu1) ... 205s Selecting previously unselected package libcc1-0:arm64. 205s Preparing to unpack .../21-libcc1-0_15.2.0-7ubuntu1_arm64.deb ... 205s Unpacking libcc1-0:arm64 (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package libitm1:arm64. 205s Preparing to unpack .../22-libitm1_15.2.0-7ubuntu1_arm64.deb ... 205s Unpacking libitm1:arm64 (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package libasan8:arm64. 205s Preparing to unpack .../23-libasan8_15.2.0-7ubuntu1_arm64.deb ... 205s Unpacking libasan8:arm64 (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package liblsan0:arm64. 205s Preparing to unpack .../24-liblsan0_15.2.0-7ubuntu1_arm64.deb ... 205s Unpacking liblsan0:arm64 (15.2.0-7ubuntu1) ... 205s Selecting previously unselected package libtsan2:arm64. 205s Preparing to unpack .../25-libtsan2_15.2.0-7ubuntu1_arm64.deb ... 206s Unpacking libtsan2:arm64 (15.2.0-7ubuntu1) ... 206s Selecting previously unselected package libubsan1:arm64. 206s Preparing to unpack .../26-libubsan1_15.2.0-7ubuntu1_arm64.deb ... 206s Unpacking libubsan1:arm64 (15.2.0-7ubuntu1) ... 206s Selecting previously unselected package libhwasan0:arm64. 206s Preparing to unpack .../27-libhwasan0_15.2.0-7ubuntu1_arm64.deb ... 206s Unpacking libhwasan0:arm64 (15.2.0-7ubuntu1) ... 206s Selecting previously unselected package libgcc-15-dev:arm64. 206s Preparing to unpack .../28-libgcc-15-dev_15.2.0-7ubuntu1_arm64.deb ... 206s Unpacking libgcc-15-dev:arm64 (15.2.0-7ubuntu1) ... 206s Selecting previously unselected package gcc-15-aarch64-linux-gnu. 206s Preparing to unpack .../29-gcc-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 206s Unpacking gcc-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 207s Selecting previously unselected package gcc-15. 207s Preparing to unpack .../30-gcc-15_15.2.0-7ubuntu1_arm64.deb ... 207s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 207s Selecting previously unselected package gcc-aarch64-linux-gnu. 207s Preparing to unpack .../31-gcc-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 207s Unpacking gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 207s Selecting previously unselected package gcc. 207s Preparing to unpack .../32-gcc_4%3a15.2.0-4ubuntu1_arm64.deb ... 207s Unpacking gcc (4:15.2.0-4ubuntu1) ... 207s Selecting previously unselected package libstdc++-15-dev:arm64. 207s Preparing to unpack .../33-libstdc++-15-dev_15.2.0-7ubuntu1_arm64.deb ... 207s Unpacking libstdc++-15-dev:arm64 (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package g++-15-aarch64-linux-gnu. 208s Preparing to unpack .../34-g++-15-aarch64-linux-gnu_15.2.0-7ubuntu1_arm64.deb ... 208s Unpacking g++-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package g++-15. 208s Preparing to unpack .../35-g++-15_15.2.0-7ubuntu1_arm64.deb ... 208s Unpacking g++-15 (15.2.0-7ubuntu1) ... 208s Selecting previously unselected package g++-aarch64-linux-gnu. 208s Preparing to unpack .../36-g++-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 208s Unpacking g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 208s Selecting previously unselected package g++. 208s Preparing to unpack .../37-g++_4%3a15.2.0-4ubuntu1_arm64.deb ... 208s Unpacking g++ (4:15.2.0-4ubuntu1) ... 208s Selecting previously unselected package hdf5-helpers. 208s Preparing to unpack .../38-hdf5-helpers_1.14.5+repack-4_arm64.deb ... 208s Unpacking hdf5-helpers (1.14.5+repack-4) ... 208s Selecting previously unselected package comerr-dev:arm64. 208s Preparing to unpack .../39-comerr-dev_2.1-1.47.2-3ubuntu2_arm64.deb ... 208s Unpacking comerr-dev:arm64 (2.1-1.47.2-3ubuntu2) ... 208s Selecting previously unselected package libgssrpc4t64:arm64. 209s Preparing to unpack .../40-libgssrpc4t64_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking libgssrpc4t64:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package libkadm5clnt-mit12:arm64. 209s Preparing to unpack .../41-libkadm5clnt-mit12_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking libkadm5clnt-mit12:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package libkdb5-10t64:arm64. 209s Preparing to unpack .../42-libkdb5-10t64_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking libkdb5-10t64:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package libkadm5srv-mit12:arm64. 209s Preparing to unpack .../43-libkadm5srv-mit12_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking libkadm5srv-mit12:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package krb5-multidev:arm64. 209s Preparing to unpack .../44-krb5-multidev_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking krb5-multidev:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package libbrotli-dev:arm64. 209s Preparing to unpack .../45-libbrotli-dev_1.1.0-2build6_arm64.deb ... 209s Unpacking libbrotli-dev:arm64 (1.1.0-2build6) ... 209s Selecting previously unselected package libchemps2-dev. 209s Preparing to unpack .../46-libchemps2-dev_1.8.12-4_arm64.deb ... 209s Unpacking libchemps2-dev (1.8.12-4) ... 209s Selecting previously unselected package libidn2-dev:arm64. 209s Preparing to unpack .../47-libidn2-dev_2.3.8-4_arm64.deb ... 209s Unpacking libidn2-dev:arm64 (2.3.8-4) ... 209s Selecting previously unselected package libkrb5-dev:arm64. 209s Preparing to unpack .../48-libkrb5-dev_1.21.3-5ubuntu2_arm64.deb ... 209s Unpacking libkrb5-dev:arm64 (1.21.3-5ubuntu2) ... 209s Selecting previously unselected package libldap-dev:arm64. 209s Preparing to unpack .../49-libldap-dev_2.6.10+dfsg-1ubuntu2_arm64.deb ... 209s Unpacking libldap-dev:arm64 (2.6.10+dfsg-1ubuntu2) ... 209s Selecting previously unselected package libpkgconf3:arm64. 209s Preparing to unpack .../50-libpkgconf3_1.8.1-4build1_arm64.deb ... 209s Unpacking libpkgconf3:arm64 (1.8.1-4build1) ... 209s Selecting previously unselected package pkgconf-bin. 209s Preparing to unpack .../51-pkgconf-bin_1.8.1-4build1_arm64.deb ... 209s Unpacking pkgconf-bin (1.8.1-4build1) ... 210s Selecting previously unselected package pkgconf:arm64. 210s Preparing to unpack .../52-pkgconf_1.8.1-4build1_arm64.deb ... 210s Unpacking pkgconf:arm64 (1.8.1-4build1) ... 210s Selecting previously unselected package libnghttp2-dev:arm64. 210s Preparing to unpack .../53-libnghttp2-dev_1.64.0-1.1ubuntu1_arm64.deb ... 210s Unpacking libnghttp2-dev:arm64 (1.64.0-1.1ubuntu1) ... 210s Selecting previously unselected package libpsl-dev:arm64. 210s Preparing to unpack .../54-libpsl-dev_0.21.2-1.1build1_arm64.deb ... 210s Unpacking libpsl-dev:arm64 (0.21.2-1.1build1) ... 210s Selecting previously unselected package libgmpxx4ldbl:arm64. 210s Preparing to unpack .../55-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 210s Unpacking libgmpxx4ldbl:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 210s Selecting previously unselected package libgmp-dev:arm64. 210s Preparing to unpack .../56-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 210s Unpacking libgmp-dev:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 210s Selecting previously unselected package libevent-2.1-7t64:arm64. 210s Preparing to unpack .../57-libevent-2.1-7t64_2.1.12-stable-10build1_arm64.deb ... 210s Unpacking libevent-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 210s Selecting previously unselected package libunbound8:arm64. 210s Preparing to unpack .../58-libunbound8_1.22.0-2ubuntu4_arm64.deb ... 210s Unpacking libunbound8:arm64 (1.22.0-2ubuntu4) ... 210s Selecting previously unselected package libgnutls-dane0t64:arm64. 210s Preparing to unpack .../59-libgnutls-dane0t64_3.8.9-3ubuntu2_arm64.deb ... 210s Unpacking libgnutls-dane0t64:arm64 (3.8.9-3ubuntu2) ... 210s Selecting previously unselected package libgnutls-openssl27t64:arm64. 210s Preparing to unpack .../60-libgnutls-openssl27t64_3.8.9-3ubuntu2_arm64.deb ... 210s Unpacking libgnutls-openssl27t64:arm64 (3.8.9-3ubuntu2) ... 210s Selecting previously unselected package libp11-kit-dev:arm64. 210s Preparing to unpack .../61-libp11-kit-dev_0.25.9-2_arm64.deb ... 210s Unpacking libp11-kit-dev:arm64 (0.25.9-2) ... 210s Selecting previously unselected package libtasn1-6-dev:arm64. 210s Preparing to unpack .../62-libtasn1-6-dev_4.20.0-2build1_arm64.deb ... 210s Unpacking libtasn1-6-dev:arm64 (4.20.0-2build1) ... 210s Selecting previously unselected package nettle-dev:arm64. 210s Preparing to unpack .../63-nettle-dev_3.10.2-1_arm64.deb ... 210s Unpacking nettle-dev:arm64 (3.10.2-1) ... 211s Selecting previously unselected package libgnutls28-dev:arm64. 211s Preparing to unpack .../64-libgnutls28-dev_3.8.9-3ubuntu2_arm64.deb ... 211s Unpacking libgnutls28-dev:arm64 (3.8.9-3ubuntu2) ... 211s Selecting previously unselected package zlib1g-dev:arm64. 211s Preparing to unpack .../65-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_arm64.deb ... 211s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 211s Selecting previously unselected package librtmp-dev:arm64. 211s Preparing to unpack .../66-librtmp-dev_2.4+20151223.gitfa8646d.1-3_arm64.deb ... 211s Unpacking librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-3) ... 211s Selecting previously unselected package libssl-dev:arm64. 211s Preparing to unpack .../67-libssl-dev_3.5.3-1ubuntu2_arm64.deb ... 211s Unpacking libssl-dev:arm64 (3.5.3-1ubuntu2) ... 211s Selecting previously unselected package libssh2-1-dev:arm64. 211s Preparing to unpack .../68-libssh2-1-dev_1.11.1-1build1_arm64.deb ... 211s Unpacking libssh2-1-dev:arm64 (1.11.1-1build1) ... 211s Selecting previously unselected package libzstd-dev:arm64. 211s Preparing to unpack .../69-libzstd-dev_1.5.7+dfsg-2_arm64.deb ... 211s Unpacking libzstd-dev:arm64 (1.5.7+dfsg-2) ... 211s Selecting previously unselected package libcurl4-openssl-dev:arm64. 211s Preparing to unpack .../70-libcurl4-openssl-dev_8.14.1-2ubuntu1_arm64.deb ... 211s Unpacking libcurl4-openssl-dev:arm64 (8.14.1-2ubuntu1) ... 211s Selecting previously unselected package libhdf5-cpp-310:arm64. 211s Preparing to unpack .../71-libhdf5-cpp-310_1.14.5+repack-4_arm64.deb ... 211s Unpacking libhdf5-cpp-310:arm64 (1.14.5+repack-4) ... 211s Selecting previously unselected package libhdf5-fortran-310:arm64. 211s Preparing to unpack .../72-libhdf5-fortran-310_1.14.5+repack-4_arm64.deb ... 211s Unpacking libhdf5-fortran-310:arm64 (1.14.5+repack-4) ... 211s Selecting previously unselected package libhdf5-hl-310:arm64. 212s Preparing to unpack .../73-libhdf5-hl-310_1.14.5+repack-4_arm64.deb ... 212s Unpacking libhdf5-hl-310:arm64 (1.14.5+repack-4) ... 212s Selecting previously unselected package libhdf5-hl-fortran-310:arm64. 212s Preparing to unpack .../74-libhdf5-hl-fortran-310_1.14.5+repack-4_arm64.deb ... 212s Unpacking libhdf5-hl-fortran-310:arm64 (1.14.5+repack-4) ... 212s Selecting previously unselected package libhdf5-hl-cpp-310:arm64. 212s Preparing to unpack .../75-libhdf5-hl-cpp-310_1.14.5+repack-4_arm64.deb ... 212s Unpacking libhdf5-hl-cpp-310:arm64 (1.14.5+repack-4) ... 212s Selecting previously unselected package libjpeg-turbo8:arm64. 212s Preparing to unpack .../76-libjpeg-turbo8_2.1.5-4ubuntu2_arm64.deb ... 212s Unpacking libjpeg-turbo8:arm64 (2.1.5-4ubuntu2) ... 212s Selecting previously unselected package libjpeg-turbo8-dev:arm64. 212s Preparing to unpack .../77-libjpeg-turbo8-dev_2.1.5-4ubuntu2_arm64.deb ... 212s Unpacking libjpeg-turbo8-dev:arm64 (2.1.5-4ubuntu2) ... 212s Selecting previously unselected package libjpeg8:arm64. 212s Preparing to unpack .../78-libjpeg8_8c-2ubuntu11_arm64.deb ... 212s Unpacking libjpeg8:arm64 (8c-2ubuntu11) ... 212s Selecting previously unselected package libjpeg8-dev:arm64. 212s Preparing to unpack .../79-libjpeg8-dev_8c-2ubuntu11_arm64.deb ... 212s Unpacking libjpeg8-dev:arm64 (8c-2ubuntu11) ... 212s Selecting previously unselected package libjpeg-dev:arm64. 212s Preparing to unpack .../80-libjpeg-dev_8c-2ubuntu11_arm64.deb ... 212s Unpacking libjpeg-dev:arm64 (8c-2ubuntu11) ... 212s Selecting previously unselected package libaec-dev:arm64. 212s Preparing to unpack .../81-libaec-dev_1.1.4-2_arm64.deb ... 212s Unpacking libaec-dev:arm64 (1.1.4-2) ... 212s Selecting previously unselected package libhdf5-dev. 212s Preparing to unpack .../82-libhdf5-dev_1.14.5+repack-4_arm64.deb ... 212s Unpacking libhdf5-dev (1.14.5+repack-4) ... 212s Selecting previously unselected package python3-all. 212s Preparing to unpack .../83-python3-all_3.13.7-1_arm64.deb ... 212s Unpacking python3-all (3.13.7-1) ... 212s Selecting previously unselected package python3-chemps2:arm64. 212s Preparing to unpack .../84-python3-chemps2_1.8.12-4_arm64.deb ... 212s Unpacking python3-chemps2:arm64 (1.8.12-4) ... 213s Setting up libgnutls-openssl27t64:arm64 (3.8.9-3ubuntu2) ... 213s Setting up libzstd-dev:arm64 (1.5.7+dfsg-2) ... 213s Setting up hdf5-helpers (1.14.5+repack-4) ... 213s Setting up libevent-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 213s Setting up python3-all (3.13.7-1) ... 213s Setting up libgomp1:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libaec0:arm64 (1.1.4-2) ... 213s Setting up libpsl-dev:arm64 (0.21.2-1.1build1) ... 213s Setting up libblas3:arm64 (3.12.1-7) ... 213s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 213s Setting up libunbound8:arm64 (1.22.0-2ubuntu4) ... 213s Setting up libpkgconf3:arm64 (1.8.1-4build1) ... 213s Setting up libgmpxx4ldbl:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 213s Setting up libgnutls-dane0t64:arm64 (3.8.9-3ubuntu2) ... 213s Setting up libgssrpc4t64:arm64 (1.21.3-5ubuntu2) ... 213s Setting up libjsoncpp26:arm64 (1.9.6-4) ... 213s Setting up libldap-dev:arm64 (2.6.10+dfsg-1ubuntu2) ... 213s Setting up comerr-dev:arm64 (2.1-1.47.2-3ubuntu2) ... 213s Setting up libssl-dev:arm64 (3.5.3-1ubuntu2) ... 213s Setting up libmpc3:arm64 (1.3.1-2) ... 213s Setting up python3-numpy-dev:arm64 (1:2.3.4+ds-3ubuntu1) ... 213s Setting up pkgconf-bin (1.8.1-4build1) ... 213s Setting up libjpeg-turbo8:arm64 (2.1.5-4ubuntu2) ... 213s Setting up libidn2-dev:arm64 (2.3.8-4) ... 213s Setting up libgfortran5:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libubsan1:arm64 (15.2.0-7ubuntu1) ... 213s Setting up zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 213s Setting up libhwasan0:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libasan8:arm64 (15.2.0-7ubuntu1) ... 213s Setting up cmake-data (3.31.6-2ubuntu6) ... 213s Setting up librhash1:arm64 (1.4.6-1) ... 213s Setting up libtsan2:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libisl23:arm64 (0.27-1) ... 213s Setting up libtasn1-6-dev:arm64 (4.20.0-2build1) ... 213s Setting up libcc1-0:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libbrotli-dev:arm64 (1.1.0-2build6) ... 213s Setting up liblsan0:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libp11-kit-dev:arm64 (0.25.9-2) ... 213s Setting up libsz2:arm64 (1.1.4-2) ... 213s Setting up libitm1:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libkadm5clnt-mit12:arm64 (1.21.3-5ubuntu2) ... 213s Setting up libjpeg8:arm64 (8c-2ubuntu11) ... 213s Setting up cpp-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 213s Setting up libjpeg-turbo8-dev:arm64 (2.1.5-4ubuntu2) ... 213s Setting up liblapack3:arm64 (3.12.1-7) ... 213s update-alternatives: using /usr/lib/aarch64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode 213s Setting up libgcc-15-dev:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libgmp-dev:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 213s Setting up nettle-dev:arm64 (3.10.2-1) ... 213s Setting up libkdb5-10t64:arm64 (1.21.3-5ubuntu2) ... 213s Setting up libaec-dev:arm64 (1.1.4-2) ... 213s Setting up pkgconf:arm64 (1.8.1-4build1) ... 213s Setting up cpp-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 213s Setting up libstdc++-15-dev:arm64 (15.2.0-7ubuntu1) ... 213s Setting up libssh2-1-dev:arm64 (1.11.1-1build1) ... 213s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 216s Setting up libhdf5-310:arm64 (1.14.5+repack-4) ... 216s Setting up cpp-15 (15.2.0-7ubuntu1) ... 217s Setting up cpp (4:15.2.0-4ubuntu1) ... 217s Setting up libkadm5srv-mit12:arm64 (1.21.3-5ubuntu2) ... 217s Setting up cmake (3.31.6-2ubuntu6) ... 217s Setting up libjpeg8-dev:arm64 (8c-2ubuntu11) ... 217s Setting up libhdf5-fortran-310:arm64 (1.14.5+repack-4) ... 217s Setting up krb5-multidev:arm64 (1.21.3-5ubuntu2) ... 217s Setting up libhdf5-cpp-310:arm64 (1.14.5+repack-4) ... 217s Setting up libgnutls28-dev:arm64 (3.8.9-3ubuntu2) ... 217s Setting up libnghttp2-dev:arm64 (1.64.0-1.1ubuntu1) ... 217s Setting up libhdf5-hl-310:arm64 (1.14.5+repack-4) ... 217s Setting up gcc-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 217s Setting up libjpeg-dev:arm64 (8c-2ubuntu11) ... 217s Setting up libkrb5-dev:arm64 (1.21.3-5ubuntu2) ... 217s Setting up gcc-15 (15.2.0-7ubuntu1) ... 217s Setting up g++-15-aarch64-linux-gnu (15.2.0-7ubuntu1) ... 217s Setting up librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-3) ... 217s Setting up libchemps2-3t64:arm64 (1.8.12-4) ... 217s Setting up chemps2 (1.8.12-4) ... 217s Setting up g++-15 (15.2.0-7ubuntu1) ... 217s Setting up python3-chemps2:arm64 (1.8.12-4) ... 217s Setting up libhdf5-hl-cpp-310:arm64 (1.14.5+repack-4) ... 217s Setting up gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 217s Setting up libhdf5-hl-fortran-310:arm64 (1.14.5+repack-4) ... 217s Setting up libchemps2-dev (1.8.12-4) ... 217s Setting up gcc (4:15.2.0-4ubuntu1) ... 217s Setting up libcurl4-openssl-dev:arm64 (8.14.1-2ubuntu1) ... 217s Setting up libhdf5-dev (1.14.5+repack-4) ... 217s update-alternatives: using /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 217s Setting up g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 217s Setting up g++ (4:15.2.0-4ubuntu1) ... 217s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 217s Processing triggers for libc-bin (2.42-2ubuntu2) ... 217s Processing triggers for man-db (2.13.1-1) ... 219s Processing triggers for install-info (7.2-5) ... 222s autopkgtest [02:36:24]: test libtest: [----------------------- 222s 222s SRCDIR="$(pwd)" 222s cd $AUTOPKGTEST_TMP 222s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 222s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 222s cp $SRCDIR/debian/tests/CMakeLists.txt . 222s 222s cmake . 222s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 222s Compatibility with CMake < 3.10 will be removed from a future version of 222s CMake. 222s 222s Update the VERSION argument value. Or, use the ... syntax 222s to tell CMake that the project requires at least but has been updated 222s to work with policies introduced by or earlier. 222s 222s 222s -- The C compiler identification is GNU 15.2.0 223s -- The CXX compiler identification is GNU 15.2.0 223s -- Detecting C compiler ABI info 223s -- Detecting C compiler ABI info - done 223s -- Check for working C compiler: /usr/bin/cc - skipped 223s -- Detecting C compile features 223s -- Detecting C compile features - done 223s -- Detecting CXX compiler ABI info 223s -- Detecting CXX compiler ABI info - done 223s -- Check for working CXX compiler: /usr/bin/c++ - skipped 223s -- Detecting CXX compile features 223s -- Detecting CXX compile features - done 223s -- Configuring done (1.2s) 223s -- Generating done (0.0s) 223s -- Build files have been written to: /tmp/autopkgtest.NPZgsp/autopkgtest_tmp 223s make 223s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 225s [100%] Linking CXX executable upstream 225s [100%] Built target upstream 225s make test 225s Running tests... 225s Test project /tmp/autopkgtest.NPZgsp/autopkgtest_tmp 225s Start 1: upstream 243s 1/1 Test #1: upstream ......................... Passed 17.54 sec 243s 243s 100% tests passed, 0 tests failed out of 1 243s 243s Total Test time (real) = 17.54 sec 243s 243s 243s autopkgtest [02:36:45]: test libtest: -----------------------] 244s libtest PASS 244s autopkgtest [02:36:46]: test libtest: - - - - - - - - - - results - - - - - - - - - - 244s autopkgtest [02:36:46]: test pytest: preparing testbed 245s Reading package lists... 245s Building dependency tree... 245s Reading state information... 245s Solving dependencies... 246s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 248s autopkgtest [02:36:50]: test pytest: [----------------------- 248s 248s SRCDIR="$(pwd)" 248s cd $AUTOPKGTEST_TMP 248s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 248s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 248s 248s python3 pytest.py 248s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 248s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 248s 248s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 248s Copyright (C) 2013-2021 Sebastian Wouters 248s 248s This program is free software; you can redistribute it and/or modify 248s it under the terms of the GNU General Public License as published by 248s the Free Software Foundation; either version 2 of the License, or 248s (at your option) any later version. 248s 248s This program is distributed in the hope that it will be useful, 248s but WITHOUT ANY WARRANTY; without even the implied warranty of 248s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 248s GNU General Public License for more details. 248s 248s You should have received a copy of the GNU General Public License along 248s with this program; if not, write to the Free Software Foundation, Inc., 248s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 248s 248s Stats: nIt(DAVIDSON) = 11 248s Energy at sites (7, 8) is -31.1369034617522 248s Stats: nIt(DAVIDSON) = 14 248s Energy at sites (6, 7) is -35.7358664642474 248s Stats: nIt(DAVIDSON) = 40 248s Energy at sites (5, 6) is -37.6888959185985 248s Stats: nIt(DAVIDSON) = 29 248s Energy at sites (4, 5) is -38.3388305430382 248s Stats: nIt(DAVIDSON) = 31 248s Energy at sites (3, 4) is -39.8067164366694 249s Stats: nIt(DAVIDSON) = 9 249s Energy at sites (2, 3) is -39.8066983407504 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (1, 2) is -39.8066983371656 249s ****************************************************************** 249s *** Information on left sweep 0 of instruction 0: 249s *** Elapsed wall time = 0.482839 seconds 249s *** |--> S.join = 0.001139 seconds 249s *** |--> S.solve = 0.442178 seconds 249s *** |--> S.split = 0.002108 seconds 249s *** |--> Tensor update = 0.03719 seconds 249s *** |--> create = 0.009214 seconds 249s *** |--> destroy = 0.001189 seconds 249s *** |--> disk write = 0.01077 seconds 249s *** |--> disk read = 0.008344 seconds 249s *** |--> calc = 0.007538 seconds 249s *** Disk write bandwidth = 30.4807416797238 MB/s 249s *** Disk read bandwidth = 39.4801051138917 MB/s 249s *** Minimum energy = -39.8067164366694 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -39.8066983371656 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.8066983371656 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (2, 3) is -39.8066983407595 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8067574539536 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (4, 5) is -39.8067887731736 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (5, 6) is -39.8067869582531 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8067869582531 249s ****************************************************************** 249s *** Information on right sweep 0 of instruction 0: 249s *** Elapsed wall time = 0.118408 seconds 249s *** |--> S.join = 0.001111 seconds 249s *** |--> S.solve = 0.077877 seconds 249s *** |--> S.split = 0.002375 seconds 249s *** |--> Tensor update = 0.036749 seconds 249s *** |--> create = 0.009456 seconds 249s *** |--> destroy = 0.001259 seconds 249s *** |--> disk write = 0.011867 seconds 249s *** |--> disk read = 0.0091 seconds 249s *** |--> calc = 0.00502 seconds 249s *** Disk write bandwidth = 23.6821755248273 MB/s 249s *** Disk read bandwidth = 36.074460207761 MB/s 249s *** Minimum energy = -39.8067887731736 249s *** Maximum discarded weight = 3.68031504961895e-06 249s *** Energy difference with respect to previous leftright sweep = 39.8067869582531 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -39.8067869582531 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8067869582526 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8067869582507 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (4, 5) is -39.8067887731588 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8068101125483 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (2, 3) is -39.806785495811 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (1, 2) is -39.8067854944035 249s ****************************************************************** 249s *** Information on left sweep 1 of instruction 0: 249s *** Elapsed wall time = 0.108635 seconds 249s *** |--> S.join = 0.001135 seconds 249s *** |--> S.solve = 0.068838 seconds 249s *** |--> S.split = 0.001954 seconds 249s *** |--> Tensor update = 0.036439 seconds 249s *** |--> create = 0.009541 seconds 249s *** |--> destroy = 0.001076 seconds 249s *** |--> disk write = 0.011242 seconds 249s *** |--> disk read = 0.008984 seconds 249s *** |--> calc = 0.005549 seconds 249s *** Disk write bandwidth = 24.8969905509195 MB/s 249s *** Disk read bandwidth = 31.2818763304903 MB/s 249s *** Minimum energy = -39.8068101125483 249s *** Maximum discarded weight = 3.71195525009934e-06 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (0, 1) is -39.8067854943683 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (1, 2) is -39.8067854944035 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (2, 3) is -39.8067854958127 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8068101125817 249s Stats: nIt(DAVIDSON) = 5 249s Energy at sites (4, 5) is -39.8067888428826 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (5, 6) is -39.8067870277359 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8067870277273 249s ****************************************************************** 249s *** Information on right sweep 1 of instruction 0: 249s *** Elapsed wall time = 0.108713 seconds 249s *** |--> S.join = 0.001243 seconds 249s *** |--> S.solve = 0.07025 seconds 249s *** |--> S.split = 0.001905 seconds 249s *** |--> Tensor update = 0.035054 seconds 249s *** |--> create = 0.009251 seconds 249s *** |--> destroy = 0.001023 seconds 249s *** |--> disk write = 0.010881 seconds 249s *** |--> disk read = 0.008578 seconds 249s *** |--> calc = 0.005166 seconds 249s *** Disk write bandwidth = 25.8281754391255 MB/s 249s *** Disk read bandwidth = 32.629047303968 MB/s 249s *** Minimum energy = -39.8068101125817 249s *** Maximum discarded weight = 3.71367436777724e-06 249s *** Energy difference with respect to previous leftright sweep = 6.94741970619361e-08 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -39.8067870277248 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8067870277241 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8067870277227 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (4, 5) is -39.8067888428623 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8068101131845 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (2, 3) is -39.8067854957546 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (1, 2) is -39.8067854943443 249s ****************************************************************** 249s *** Information on left sweep 2 of instruction 0: 249s *** Elapsed wall time = 0.109382 seconds 249s *** |--> S.join = 0.00105 seconds 249s *** |--> S.solve = 0.068921 seconds 249s *** |--> S.split = 0.002025 seconds 249s *** |--> Tensor update = 0.037141 seconds 249s *** |--> create = 0.009404 seconds 249s *** |--> destroy = 0.001214 seconds 249s *** |--> disk write = 0.011854 seconds 249s *** |--> disk read = 0.008842 seconds 249s *** |--> calc = 0.005767 seconds 249s *** Disk write bandwidth = 23.6116051774454 MB/s 249s *** Disk read bandwidth = 31.7842543489171 MB/s 249s *** Minimum energy = -39.8068101131845 249s *** Maximum discarded weight = 3.713695634139e-06 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (0, 1) is -39.8067854943105 249s Stats: nIt(DAVIDSON) = 2 249s Energy at sites (1, 2) is -39.8067854943444 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (2, 3) is -39.8067854957562 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8068100939012 249s Stats: nIt(DAVIDSON) = 5 249s Energy at sites (4, 5) is -39.806788843398 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (5, 6) is -39.8067870282621 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.806787028252 249s ****************************************************************** 249s *** Information on right sweep 2 of instruction 0: 249s *** Elapsed wall time = 0.123599 seconds 249s *** |--> S.join = 0.00311 seconds 249s *** |--> S.solve = 0.077036 seconds 249s *** |--> S.split = 0.001882 seconds 249s *** |--> Tensor update = 0.041347 seconds 249s *** |--> create = 0.012808 seconds 249s *** |--> destroy = 0.001168 seconds 249s *** |--> disk write = 0.01173 seconds 249s *** |--> disk read = 0.00856 seconds 249s *** |--> calc = 0.007027 seconds 249s *** Disk write bandwidth = 23.793564428149 MB/s 249s *** Disk read bandwidth = 32.6976597866165 MB/s 249s *** Minimum energy = -39.8068100939012 249s *** Maximum discarded weight = 3.7139793203505e-06 249s *** Energy difference with respect to previous leftright sweep = 5.2462922894847e-10 249s ****************************************************************** 249s *** Information on completed instruction 0: 249s *** The reduced virtual dimension DSU(2) = 30 249s *** The total number of reduced MPS variables = 1169 249s *** Minimum energy encountered during all instructions = -39.8068101131845 249s *** Minimum energy encountered during the last sweep = -39.8068100939012 249s *** Maximum discarded weight during the last sweep = 3.7139793203505e-06 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -39.8067870282479 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8067870282479 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8067870282479 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (4, 5) is -39.8067888433775 249s Stats: nIt(DAVIDSON) = 6 249s Energy at sites (3, 4) is -39.8068129818148 249s Stats: nIt(DAVIDSON) = 4 249s Energy at sites (2, 3) is -39.806813114263 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.806813114263 249s ****************************************************************** 249s *** Information on left sweep 0 of instruction 1: 249s *** Elapsed wall time = 0.157401 seconds 249s *** |--> S.join = 0.000948 seconds 249s *** |--> S.solve = 0.087619 seconds 249s *** |--> S.split = 0.001889 seconds 249s *** |--> Tensor update = 0.066788 seconds 249s *** |--> create = 0.009098 seconds 249s *** |--> destroy = 0.001459 seconds 249s *** |--> disk write = 0.036967 seconds 249s *** |--> disk read = 0.008299 seconds 249s *** |--> calc = 0.010926 seconds 249s *** Disk write bandwidth = 23.3465622897195 MB/s 249s *** Disk read bandwidth = 33.6303784482694 MB/s 249s *** Minimum energy = -39.806813114263 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -39.806813114263 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.806813114263 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -39.806813114263 249s Stats: nIt(DAVIDSON) = 3 249s Energy at sites (3, 4) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8068131148456 249s ****************************************************************** 249s *** Information on right sweep 0 of instruction 1: 249s *** Elapsed wall time = 0.086396 seconds 249s *** |--> S.join = 0.00118 seconds 249s *** |--> S.solve = 0.040819 seconds 249s *** |--> S.split = 0.002384 seconds 249s *** |--> Tensor update = 0.041718 seconds 249s *** |--> create = 0.009226 seconds 249s *** |--> destroy = 0.001143 seconds 249s *** |--> disk write = 0.012465 seconds 249s *** |--> disk read = 0.009641 seconds 249s *** |--> calc = 0.009199 seconds 249s *** Disk write bandwidth = 69.7564753575637 MB/s 249s *** Disk read bandwidth = 89.5189677589526 MB/s 249s *** Minimum energy = -39.8068131148456 249s *** Maximum discarded weight = 0 249s *** Energy difference with respect to previous leftright sweep = 2.60865936496657e-05 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (7, 8) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (6, 7) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (5, 6) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -39.8068131148455 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.8068131148456 249s ****************************************************************** 249s *** Information on left sweep 1 of instruction 1: 249s *** Elapsed wall time = 0.077324 seconds 249s *** |--> S.join = 0.001172 seconds 249s *** |--> S.solve = 0.028768 seconds 249s *** |--> S.split = 0.002441 seconds 249s *** |--> Tensor update = 0.044604 seconds 249s *** |--> create = 0.009424 seconds 249s *** |--> destroy = 0.001331 seconds 249s *** |--> disk write = 0.012538 seconds 249s *** |--> disk read = 0.00956 seconds 249s *** |--> calc = 0.01171 seconds 249s *** Disk write bandwidth = 69.2590569590321 MB/s 249s *** Disk read bandwidth = 90.9533959552334 MB/s 249s *** Minimum energy = -39.8068131148456 249s *** Maximum discarded weight = 0 249s ****************************************************************** 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (0, 1) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (1, 2) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (2, 3) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (3, 4) is -39.8068131148456 249s Stats: nIt(DAVIDSON) = 1 249s Energy at sites (4, 5) is -39.8068131148455 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (5, 6) is -39.8068131148456 250s Stats: nIt(DAVIDSON) = 1 250s Energy at sites (6, 7) is -39.8068131148456 250s ****************************************************************** 250s *** Information on right sweep 1 of instruction 1: 250s *** Elapsed wall time = 0.073254 seconds 250s *** |--> S.join = 0.000944 seconds 250s *** |--> S.solve = 0.028292 seconds 250s *** |--> S.split = 0.002297 seconds 250s *** |--> Tensor update = 0.041506 seconds 250s *** |--> create = 0.009166 seconds 250s *** |--> destroy = 0.001285 seconds 250s *** |--> disk write = 0.012083 seconds 250s *** |--> disk read = 0.009338 seconds 250s *** |--> calc = 0.009524 seconds 250s *** Disk write bandwidth = 71.9618029737674 MB/s 250s *** Disk read bandwidth = 92.9931522973168 MB/s 250s *** Minimum energy = -39.8068131148456 250s *** Maximum discarded weight = 0 250s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-15 250s ****************************************************************** 250s *** Information on completed instruction 1: 250s *** The reduced virtual dimension DSU(2) = 1000 250s *** The total number of reduced MPS variables = 3039 250s *** Minimum energy encountered during all instructions = -39.8068131148456 250s *** Minimum energy encountered during the last sweep = -39.8068131148456 250s *** Maximum discarded weight during the last sweep = 0 250s ****************************************************************** 250s ******************************************** 250s *** 2-RDM and Correlations calculation *** 250s ******************************************** 250s N(N-1) = 90 250s Double trace of DMRG 2-RDM = 90 250s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148456 250s NOON of irrep A1 = [ 1.99996665511159 , 1.98461561016043 , 1.97509347182137 , 0.0231250712072 , 0.0207621036442786 ]. 250s NOON of irrep B1 = [ 1.9750934715063 , 0.0231250725189168 ]. 250s NOON of irrep B2 = [ 1.97509347151231 , 0.0231250725176037 ]. 250s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356263920461716 , 0.0847583167357613 , 0.120934368991375 , 0.113929844802129 , 0.107031859664783 , 0.108124279811715 , 0.103689948028084 , 0.108124279790522 , 0.103689948018497 ]. 250s Idistance(0) = 0.83402655415057 250s Idistance(1) = 2.05210424806979 250s Idistance(2) = 7.4439812984732 250s *************************************************** 250s *** Timing information 2-RDM and Correlations *** 250s *************************************************** 250s *** Elapsed wall time = 0.121769 seconds 250s *** |--> MPS gauge change = 0.002113 seconds 250s *** |--> Diagram calc = 0.019615 seconds 250s *** |--> Tensor update = 0.099215 seconds 250s *** |--> create = 0.021646 seconds 250s *** |--> destroy = 0.003238 seconds 250s *** |--> disk write = 0.029335 seconds 250s *** |--> disk read = 0.020869 seconds 250s *** |--> calc = 0.023872 seconds 250s *** Disk write bandwidth = 59.9605130523479 MB/s 250s *** Disk read bandwidth = 84.2849034640196 MB/s 250s *************************************************** 250s FCI::Startup : Number of variables in the FCI vector = 4076 250s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 250s FCI::matvec : Wall time = 0.006788 seconds 250s FCI::matvec : Wall time = 0.006597 seconds 250s FCI::matvec : Wall time = 0.008119 seconds 250s FCI::matvec : Wall time = 0.006807 seconds 250s FCI::matvec : Wall time = 0.00676 seconds 250s FCI::matvec : Wall time = 0.006709 seconds 250s FCI::matvec : Wall time = 0.006549 seconds 250s FCI::matvec : Wall time = 0.0066 seconds 250s FCI::matvec : Wall time = 0.007106 seconds 250s FCI::matvec : Wall time = 0.006578 seconds 250s FCI::matvec : Wall time = 0.006788 seconds 250s FCI::matvec : Wall time = 0.00665 seconds 250s FCI::matvec : Wall time = 0.0068 seconds 250s FCI::matvec : Wall time = 0.006916 seconds 250s FCI::matvec : Wall time = 0.006541 seconds 250s FCI::matvec : Wall time = 0.006517 seconds 250s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 250s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 250s FCI::Fill2RDM : Wall time = 0.026834 seconds 250s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 250s Info on DMRG::operators rm call to system: 0 250s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.124607325166253e-07 250s ================> Did test 3 succeed : yes 250s 250s autopkgtest [02:36:52]: test pytest: -----------------------] 251s pytest PASS 251s autopkgtest [02:36:53]: test pytest: - - - - - - - - - - results - - - - - - - - - - 251s autopkgtest [02:36:53]: test bintest: preparing testbed 252s Reading package lists... 252s Building dependency tree... 252s Reading state information... 252s Solving dependencies... 253s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 255s autopkgtest [02:36:57]: test bintest: [----------------------- 255s 255s SRCDIR="$(pwd)" 255s cd $AUTOPKGTEST_TMP 255s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 255s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 255s 255s chemps2 --file=bintest.input 255s 255s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 255s 255s FCIDUMP = N2.CCPVDZ.FCIDUMP 255s GROUP = d2h 255s MULTIPLICITY = 1 255s NELECTRONS = 14 255s IRREP = Ag 255s EXCITATION = 0 255s SWEEP_STATES = [ 500 ; 1000 ] 255s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 255s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 255s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 255s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 255s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 255s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 255s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 255s SCF_STATE_AVG = FALSE 255s SCF_DIIS_THR = 0.01 255s SCF_GRAD_THR = 1e-07 255s SCF_MAX_ITER = 50 255s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 255s SCF_MOLDEN = 255s CASPT2_CALC = TRUE 255s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 255s CASPT2_IPEA = 0 255s CASPT2_IMAG = 0 255s CASPT2_CHECKPT = TRUE 255s CASPT2_CUMUL = FALSE 255s PRINT_CORR = FALSE 255s TMP_FOLDER = /tmp 255s 255s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 255s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 255s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 255s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 255s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 255s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 255s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 255s EdmistonRuedenberg::Optimize : Cost function at start = 6.29120140523024 255s Cost function at stop = 6.99966515471458 255s Gradient norm = 3.18443524537397e-09 after 8 iterations. 255s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.461500780830782 255s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958576538 255s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 255s 255s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 255s Copyright (C) 2013-2021 Sebastian Wouters 255s 255s This program is free software; you can redistribute it and/or modify 255s it under the terms of the GNU General Public License as published by 255s the Free Software Foundation; either version 2 of the License, or 255s (at your option) any later version. 255s 255s This program is distributed in the hope that it will be useful, 255s but WITHOUT ANY WARRANTY; without even the implied warranty of 255s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 255s GNU General Public License for more details. 255s 255s You should have received a copy of the GNU General Public License along 255s with this program; if not, write to the Free Software Foundation, Inc., 255s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 255s 255s Stats: nIt(DAVIDSON) = 8 255s Energy at sites (10, 11) is -102.702598788918 255s Stats: nIt(DAVIDSON) = 16 255s Energy at sites (9, 10) is -103.06732213625 255s Stats: nIt(DAVIDSON) = 17 255s Energy at sites (8, 9) is -103.875360348965 255s Stats: nIt(DAVIDSON) = 20 255s Energy at sites (7, 8) is -105.366858669372 257s Stats: nIt(DAVIDSON) = 26 257s Energy at sites (6, 7) is -107.955258083964 264s Stats: nIt(DAVIDSON) = 32 264s Energy at sites (5, 6) is -109.099684149326 265s Stats: nIt(DAVIDSON) = 8 265s Energy at sites (4, 5) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (3, 4) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (2, 3) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (1, 2) is -109.099687575566 266s ****************************************************************** 266s *** Information on left sweep 0 of instruction 0: 266s *** Elapsed wall time = 10.500675 seconds 266s *** |--> S.join = 0.003845 seconds 266s *** |--> S.solve = 10.093072 seconds 266s *** |--> S.split = 0.016129 seconds 266s *** |--> Tensor update = 0.387013 seconds 266s *** |--> create = 0.052741 seconds 266s *** |--> destroy = 0.004002 seconds 266s *** |--> disk write = 0.047156 seconds 266s *** |--> disk read = 0.024003 seconds 266s *** |--> calc = 0.259043 seconds 266s *** Disk write bandwidth = 401.964704542834 MB/s 266s *** Disk read bandwidth = 789.818900607802 MB/s 266s *** Minimum energy = -109.099687575566 266s *** Maximum discarded weight = 0 266s ****************************************************************** 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (0, 1) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (1, 2) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (2, 3) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (3, 4) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (4, 5) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (5, 6) is -109.099687575566 266s Stats: nIt(DAVIDSON) = 1 266s Energy at sites (6, 7) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (7, 8) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (8, 9) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (9, 10) is -109.099687575566 267s ****************************************************************** 267s *** Information on right sweep 0 of instruction 0: 267s *** Elapsed wall time = 0.926808 seconds 267s *** |--> S.join = 0.003842 seconds 267s *** |--> S.solve = 0.545967 seconds 267s *** |--> S.split = 0.014961 seconds 267s *** |--> Tensor update = 0.361416 seconds 267s *** |--> create = 0.051693 seconds 267s *** |--> destroy = 0.004109 seconds 267s *** |--> disk write = 0.044912 seconds 267s *** |--> disk read = 0.023905 seconds 267s *** |--> calc = 0.236723 seconds 267s *** Disk write bandwidth = 422.114870664612 MB/s 267s *** Disk read bandwidth = 792.93234082501 MB/s 267s *** Minimum energy = -109.099687575566 267s *** Maximum discarded weight = 0 267s *** Energy difference with respect to previous leftright sweep = 109.099687575566 267s ****************************************************************** 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (10, 11) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (9, 10) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (8, 9) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (7, 8) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (6, 7) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (5, 6) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (4, 5) is -109.099687575566 267s Stats: nIt(DAVIDSON) = 1 267s Energy at sites (3, 4) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (2, 3) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (1, 2) is -109.099687575566 268s ****************************************************************** 268s *** Information on left sweep 1 of instruction 0: 268s *** Elapsed wall time = 0.947866 seconds 268s *** |--> S.join = 0.00393 seconds 268s *** |--> S.solve = 0.547207 seconds 268s *** |--> S.split = 0.015208 seconds 268s *** |--> Tensor update = 0.381125 seconds 268s *** |--> create = 0.051073 seconds 268s *** |--> destroy = 0.004346 seconds 268s *** |--> disk write = 0.044265 seconds 268s *** |--> disk read = 0.023258 seconds 268s *** |--> calc = 0.258105 seconds 268s *** Disk write bandwidth = 428.217499320499 MB/s 268s *** Disk read bandwidth = 815.118370938561 MB/s 268s *** Minimum energy = -109.099687575566 268s *** Maximum discarded weight = 0 268s ****************************************************************** 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (0, 1) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (1, 2) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (2, 3) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (3, 4) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (4, 5) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (5, 6) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (6, 7) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (7, 8) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (8, 9) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 1 268s Energy at sites (9, 10) is -109.099687575566 268s ****************************************************************** 268s *** Information on right sweep 1 of instruction 0: 268s *** Elapsed wall time = 0.920812 seconds 268s *** |--> S.join = 0.004014 seconds 268s *** |--> S.solve = 0.54013 seconds 268s *** |--> S.split = 0.015252 seconds 268s *** |--> Tensor update = 0.360869 seconds 268s *** |--> create = 0.052055 seconds 268s *** |--> destroy = 0.005056 seconds 268s *** |--> disk write = 0.046228 seconds 268s *** |--> disk read = 0.023136 seconds 268s *** |--> calc = 0.23432 seconds 268s *** Disk write bandwidth = 410.098275315589 MB/s 268s *** Disk read bandwidth = 819.288018992993 MB/s 268s *** Minimum energy = -109.099687575566 268s *** Maximum discarded weight = 0 268s *** Energy difference with respect to previous leftright sweep = 0 268s ****************************************************************** 268s *** Information on completed instruction 0: 268s *** The reduced virtual dimension DSU(2) = 500 268s *** The total number of reduced MPS variables = 42088 268s *** Minimum energy encountered during all instructions = -109.099687575566 268s *** Minimum energy encountered during the last sweep = -109.099687575566 268s *** Maximum discarded weight during the last sweep = 0 268s ****************************************************************** 268s Stats: nIt(DAVIDSON) = 5 268s Energy at sites (10, 11) is -109.099687575566 268s Stats: nIt(DAVIDSON) = 8 268s Energy at sites (9, 10) is -109.099687575567 268s Stats: nIt(DAVIDSON) = 9 269s Energy at sites (8, 9) is -109.099687575568 269s Stats: nIt(DAVIDSON) = 11 269s Energy at sites (7, 8) is -109.099687575569 269s Stats: nIt(DAVIDSON) = 14 269s Energy at sites (6, 7) is -109.099687575571 272s Stats: nIt(DAVIDSON) = 14 272s Energy at sites (5, 6) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 8 274s Energy at sites (4, 5) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (3, 4) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (2, 3) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (1, 2) is -109.099687575573 274s ****************************************************************** 274s *** Information on left sweep 0 of instruction 1: 274s *** Elapsed wall time = 5.643894 seconds 274s *** |--> S.join = 0.004025 seconds 274s *** |--> S.solve = 5.2441 seconds 274s *** |--> S.split = 0.014866 seconds 274s *** |--> Tensor update = 0.380193 seconds 274s *** |--> create = 0.051742 seconds 274s *** |--> destroy = 0.004275 seconds 274s *** |--> disk write = 0.04387 seconds 274s *** |--> disk read = 0.021563 seconds 274s *** |--> calc = 0.258664 seconds 274s *** Disk write bandwidth = 432.073116193797 MB/s 274s *** Disk read bandwidth = 879.192277108429 MB/s 274s *** Minimum energy = -109.099687575573 274s *** Maximum discarded weight = 0 274s ****************************************************************** 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (0, 1) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (1, 2) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (2, 3) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (3, 4) is -109.099687575573 274s Stats: nIt(DAVIDSON) = 1 274s Energy at sites (4, 5) is -109.099687575573 275s Stats: nIt(DAVIDSON) = 1 275s Energy at sites (5, 6) is -109.099687575573 275s Stats: nIt(DAVIDSON) = 1 275s Energy at sites (6, 7) is -109.099687575573 275s Stats: nIt(DAVIDSON) = 1 275s Energy at sites (7, 8) is -109.099687575573 275s Stats: nIt(DAVIDSON) = 1 275s Energy at sites (8, 9) is -109.099687575573 275s Stats: nIt(DAVIDSON) = 1 275s Energy at sites (9, 10) is -109.099687575573 275s ****************************************************************** 275s *** Information on right sweep 0 of instruction 1: 275s *** Elapsed wall time = 0.984307 seconds 275s *** |--> S.join = 0.004925 seconds 275s *** |--> S.solve = 0.588807 seconds 275s *** |--> S.split = 0.015685 seconds 275s *** |--> Tensor update = 0.374021 seconds 275s *** |--> create = 0.054555 seconds 275s *** |--> destroy = 0.004816 seconds 275s *** |--> disk write = 0.047838 seconds 275s *** |--> disk read = 0.029799 seconds 275s *** |--> calc = 0.23692 seconds 275s *** Disk write bandwidth = 396.296314045091 MB/s 275s *** Disk read bandwidth = 636.096768596996 MB/s 275s *** Minimum energy = -109.099687575573 275s *** Maximum discarded weight = 0 275s *** Energy difference with respect to previous leftright sweep = 6.57962573313853e-12 275s ****************************************************************** 275s *** Information on completed instruction 1: 275s *** The reduced virtual dimension DSU(2) = 1000 275s *** The total number of reduced MPS variables = 42088 275s *** Minimum energy encountered during all instructions = -109.099687575573 275s *** Minimum energy encountered during the last sweep = -109.099687575573 275s *** Maximum discarded weight during the last sweep = 0 275s ****************************************************************** 275s ******************************************** 275s *** 2-RDM and Correlations calculation *** 275s ******************************************** 276s N(N-1) = 90 276s Double trace of DMRG 2-RDM = 90.0000000000001 276s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 276s NOON of irrep Ag = [ 1.99138016939306 , 1.97745435178409 , 0.00881882832707051 , 0.00388042269311555 ]. 276s NOON of irrep B2g = [ 0.0590230249090199 ]. 276s NOON of irrep B3g = [ 0.0590230249090183 ]. 276s NOON of irrep B1u = [ 1.97882815432511 , 0.0197796460314206 , 0.00616290734209382 , 0.000472709373629846 ]. 276s NOON of irrep B2u = [ 1.94758838045619 ]. 276s NOON of irrep B3u = [ 1.94758838045619 ]. 276s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.2103992804607 , 1.34276475236735 , 0.843681999447753 , 1.11065680509555 , 0.219549550733031 , 0.219549550733028 , 0.651846656796991 , 1.11454423258511 , 1.38528984305065 , 0.840595716767057 , 0.205893588665519 , 0.205893588665518 ]. 276s Idistance(0) = 8.15621982657219 276s Idistance(1) = 11.0509321320781 276s Idistance(2) = 19.6710346217492 276s *************************************************** 276s *** Timing information 2-RDM and Correlations *** 276s *************************************************** 276s *** Elapsed wall time = 1.110332 seconds 276s *** |--> MPS gauge change = 0.007381 seconds 276s *** |--> Diagram calc = 0.255134 seconds 276s *** |--> Tensor update = 0.844808 seconds 276s *** |--> create = 0.112233 seconds 276s *** |--> destroy = 0.010296 seconds 276s *** |--> disk write = 0.092062 seconds 276s *** |--> disk read = 0.051046 seconds 276s *** |--> calc = 0.578267 seconds 276s *** Disk write bandwidth = 412.080618956603 MB/s 276s *** Disk read bandwidth = 743.191747490162 MB/s 276s *************************************************** 276s Info on DMRG::operators rm call to system: 0 276s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633384236 276s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 276s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996935644 276s EdmistonRuedenberg::Optimize : Cost function at start = 6.77317423301769 276s Cost function at stop = 7.43226221253382 276s Gradient norm = 1.39261308641697e-12 after 6 iterations. 276s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.381912259678515 276s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659832941 276s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 276s 276s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 276s Copyright (C) 2013-2021 Sebastian Wouters 276s 276s This program is free software; you can redistribute it and/or modify 276s it under the terms of the GNU General Public License as published by 276s the Free Software Foundation; either version 2 of the License, or 276s (at your option) any later version. 276s 276s This program is distributed in the hope that it will be useful, 276s but WITHOUT ANY WARRANTY; without even the implied warranty of 276s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 276s GNU General Public License for more details. 276s 276s You should have received a copy of the GNU General Public License along 276s with this program; if not, write to the Free Software Foundation, Inc., 276s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 276s 277s Stats: nIt(DAVIDSON) = 7 277s Energy at sites (10, 11) is -102.67566392516 277s Stats: nIt(DAVIDSON) = 18 277s Energy at sites (9, 10) is -103.152136862731 277s Stats: nIt(DAVIDSON) = 13 277s Energy at sites (8, 9) is -104.407543905454 277s Stats: nIt(DAVIDSON) = 18 277s Energy at sites (7, 8) is -105.325227876989 279s Stats: nIt(DAVIDSON) = 42 279s Energy at sites (6, 7) is -108.087857877314 292s Stats: nIt(DAVIDSON) = 58 292s Energy at sites (5, 6) is -109.143308601336 293s Stats: nIt(DAVIDSON) = 8 293s Energy at sites (4, 5) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (3, 4) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (2, 3) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (1, 2) is -109.143312452719 294s ****************************************************************** 294s *** Information on left sweep 0 of instruction 0: 294s *** Elapsed wall time = 17.051465 seconds 294s *** |--> S.join = 0.004098 seconds 294s *** |--> S.solve = 16.632396 seconds 294s *** |--> S.split = 0.016505 seconds 294s *** |--> Tensor update = 0.397194 seconds 294s *** |--> create = 0.052807 seconds 294s *** |--> destroy = 0.003612 seconds 294s *** |--> disk write = 0.050395 seconds 294s *** |--> disk read = 0.026924 seconds 294s *** |--> calc = 0.263378 seconds 294s *** Disk write bandwidth = 376.129528870362 MB/s 294s *** Disk read bandwidth = 704.131001013559 MB/s 294s *** Minimum energy = -109.143312452719 294s *** Maximum discarded weight = 0 294s ****************************************************************** 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (0, 1) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (1, 2) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (2, 3) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (3, 4) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (4, 5) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (5, 6) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (6, 7) is -109.143312452719 294s Stats: nIt(DAVIDSON) = 1 294s Energy at sites (7, 8) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (8, 9) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (9, 10) is -109.143312452719 295s ****************************************************************** 295s *** Information on right sweep 0 of instruction 0: 295s *** Elapsed wall time = 0.924377 seconds 295s *** |--> S.join = 0.003897 seconds 295s *** |--> S.solve = 0.544004 seconds 295s *** |--> S.split = 0.014898 seconds 295s *** |--> Tensor update = 0.360765 seconds 295s *** |--> create = 0.0513 seconds 295s *** |--> destroy = 0.003826 seconds 295s *** |--> disk write = 0.04598 seconds 295s *** |--> disk read = 0.024004 seconds 295s *** |--> calc = 0.235579 seconds 295s *** Disk write bandwidth = 412.310201637431 MB/s 295s *** Disk read bandwidth = 789.66203996925 MB/s 295s *** Minimum energy = -109.143312452719 295s *** Maximum discarded weight = 0 295s *** Energy difference with respect to previous leftright sweep = 109.143312452719 295s ****************************************************************** 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (10, 11) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (9, 10) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (8, 9) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (7, 8) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (6, 7) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (5, 6) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (4, 5) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (3, 4) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (2, 3) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (1, 2) is -109.143312452719 295s ****************************************************************** 295s *** Information on left sweep 1 of instruction 0: 295s *** Elapsed wall time = 0.945949 seconds 295s *** |--> S.join = 0.003921 seconds 295s *** |--> S.solve = 0.542789 seconds 295s *** |--> S.split = 0.014556 seconds 295s *** |--> Tensor update = 0.383919 seconds 295s *** |--> create = 0.050761 seconds 295s *** |--> destroy = 0.00374 seconds 295s *** |--> disk write = 0.044791 seconds 295s *** |--> disk read = 0.025542 seconds 295s *** |--> calc = 0.25901 seconds 295s *** Disk write bandwidth = 423.188756835567 MB/s 295s *** Disk read bandwidth = 742.22938968323 MB/s 295s *** Minimum energy = -109.143312452719 295s *** Maximum discarded weight = 0 295s ****************************************************************** 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (0, 1) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (1, 2) is -109.143312452719 295s Stats: nIt(DAVIDSON) = 1 295s Energy at sites (2, 3) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (3, 4) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (4, 5) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (5, 6) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (6, 7) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (7, 8) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (8, 9) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 1 296s Energy at sites (9, 10) is -109.143312452719 296s ****************************************************************** 296s *** Information on right sweep 1 of instruction 0: 296s *** Elapsed wall time = 0.925493 seconds 296s *** |--> S.join = 0.003797 seconds 296s *** |--> S.solve = 0.546134 seconds 296s *** |--> S.split = 0.015514 seconds 296s *** |--> Tensor update = 0.359223 seconds 296s *** |--> create = 0.051336 seconds 296s *** |--> destroy = 0.00375 seconds 296s *** |--> disk write = 0.045621 seconds 296s *** |--> disk read = 0.023536 seconds 296s *** |--> calc = 0.234911 seconds 296s *** Disk write bandwidth = 415.554746088184 MB/s 296s *** Disk read bandwidth = 805.364021389441 MB/s 296s *** Minimum energy = -109.143312452719 296s *** Maximum discarded weight = 0 296s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 296s ****************************************************************** 296s *** Information on completed instruction 0: 296s *** The reduced virtual dimension DSU(2) = 500 296s *** The total number of reduced MPS variables = 42088 296s *** Minimum energy encountered during all instructions = -109.143312452719 296s *** Minimum energy encountered during the last sweep = -109.143312452719 296s *** Maximum discarded weight during the last sweep = 0 296s ****************************************************************** 296s Stats: nIt(DAVIDSON) = 6 296s Energy at sites (10, 11) is -109.143312452719 296s Stats: nIt(DAVIDSON) = 8 296s Energy at sites (9, 10) is -109.14331245272 296s Stats: nIt(DAVIDSON) = 9 296s Energy at sites (8, 9) is -109.143312452722 297s Stats: nIt(DAVIDSON) = 11 297s Energy at sites (7, 8) is -109.143312452723 297s Stats: nIt(DAVIDSON) = 15 297s Energy at sites (6, 7) is -109.143312452725 301s Stats: nIt(DAVIDSON) = 15 301s Energy at sites (5, 6) is -109.143312452728 302s Stats: nIt(DAVIDSON) = 8 302s Energy at sites (4, 5) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (3, 4) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (2, 3) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (1, 2) is -109.143312452727 302s ****************************************************************** 302s *** Information on left sweep 0 of instruction 1: 302s *** Elapsed wall time = 5.968514 seconds 302s *** |--> S.join = 0.003885 seconds 302s *** |--> S.solve = 5.571394 seconds 302s *** |--> S.split = 0.014394 seconds 302s *** |--> Tensor update = 0.378037 seconds 302s *** |--> create = 0.050864 seconds 302s *** |--> destroy = 0.003674 seconds 302s *** |--> disk write = 0.043479 seconds 302s *** |--> disk read = 0.023132 seconds 302s *** |--> calc = 0.256822 seconds 302s *** Disk write bandwidth = 435.95868367308 MB/s 302s *** Disk read bandwidth = 819.558320564113 MB/s 302s *** Minimum energy = -109.143312452728 302s *** Maximum discarded weight = 0 302s ****************************************************************** 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (0, 1) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (1, 2) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (2, 3) is -109.143312452727 302s Stats: nIt(DAVIDSON) = 1 302s Energy at sites (3, 4) is -109.143312452728 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (4, 5) is -109.143312452727 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (5, 6) is -109.143312452728 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (6, 7) is -109.143312452728 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (7, 8) is -109.143312452727 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (8, 9) is -109.143312452728 303s Stats: nIt(DAVIDSON) = 1 303s Energy at sites (9, 10) is -109.143312452727 303s ****************************************************************** 303s *** Information on right sweep 0 of instruction 1: 303s *** Elapsed wall time = 0.938747 seconds 303s *** |--> S.join = 0.00439 seconds 303s *** |--> S.solve = 0.558538 seconds 303s *** |--> S.split = 0.0151 seconds 303s *** |--> Tensor update = 0.359954 seconds 303s *** |--> create = 0.050948 seconds 303s *** |--> destroy = 0.003455 seconds 303s *** |--> disk write = 0.045646 seconds 303s *** |--> disk read = 0.023483 seconds 303s *** |--> calc = 0.23633 seconds 303s *** Disk write bandwidth = 415.327149614184 MB/s 303s *** Disk read bandwidth = 807.181689197371 MB/s 303s *** Minimum energy = -109.143312452728 303s *** Maximum discarded weight = 0 303s *** Energy difference with respect to previous leftright sweep = 8.75388650456443e-12 303s ****************************************************************** 303s *** Information on completed instruction 1: 303s *** The reduced virtual dimension DSU(2) = 1000 303s *** The total number of reduced MPS variables = 42088 303s *** Minimum energy encountered during all instructions = -109.143312452728 303s *** Minimum energy encountered during the last sweep = -109.143312452728 303s *** Maximum discarded weight during the last sweep = 0 303s ****************************************************************** 303s ******************************************** 303s *** 2-RDM and Correlations calculation *** 303s ******************************************** 304s N(N-1) = 90 304s Double trace of DMRG 2-RDM = 90.0000000000002 304s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 304s NOON of irrep Ag = [ 1.98934081800629 , 1.97543589340266 , 0.00997224133143903 , 0.0042945916876327 ]. 304s NOON of irrep B2g = [ 0.0716418903082712 ]. 304s NOON of irrep B3g = [ 0.0716418903080272 ]. 304s NOON of irrep B1u = [ 1.97776037620447 , 0.0224295801809759 , 0.00741953549877285 , 0.000592114463017475 ]. 304s NOON of irrep B2u = [ 1.93473553430443 ]. 304s NOON of irrep B3u = [ 1.93473553430402 ]. 304s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573873 , 1.35495486999318 , 1.17745864479651 , 0.91136390145724 , 0.255601236519753 , 0.25560123651897 , 0.693543029908474 , 1.13226800428712 , 1.38170397640034 , 0.689762987050399 , 0.243176982769624 , 0.243176982770742 ]. 304s Idistance(0) = 8.76697176634094 304s Idistance(1) = 11.605990347266 304s Idistance(2) = 19.8581211346019 304s *************************************************** 304s *** Timing information 2-RDM and Correlations *** 304s *************************************************** 304s *** Elapsed wall time = 1.127365 seconds 304s *** |--> MPS gauge change = 0.007392 seconds 304s *** |--> Diagram calc = 0.257623 seconds 304s *** |--> Tensor update = 0.860112 seconds 304s *** |--> create = 0.11151 seconds 304s *** |--> destroy = 0.010664 seconds 304s *** |--> disk write = 0.0931 seconds 304s *** |--> disk read = 0.0525 seconds 304s *** |--> calc = 0.59198 seconds 304s *** Disk write bandwidth = 407.486207759214 MB/s 304s *** Disk read bandwidth = 722.608875093006 MB/s 304s *************************************************** 304s Info on DMRG::operators rm call to system: 0 304s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626305722 304s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 304s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947309692 304s EdmistonRuedenberg::Optimize : Cost function at start = 7.25509087913676 304s Cost function at stop = 7.72294718492507 304s Gradient norm = 4.39510499803882e-15 after 7 iterations. 304s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.581916442828396 304s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558183134 304s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 304s 304s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 304s Copyright (C) 2013-2021 Sebastian Wouters 304s 304s This program is free software; you can redistribute it and/or modify 304s it under the terms of the GNU General Public License as published by 304s the Free Software Foundation; either version 2 of the License, or 304s (at your option) any later version. 304s 304s This program is distributed in the hope that it will be useful, 304s but WITHOUT ANY WARRANTY; without even the implied warranty of 304s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 304s GNU General Public License for more details. 304s 304s You should have received a copy of the GNU General Public License along 304s with this program; if not, write to the Free Software Foundation, Inc., 304s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 304s 305s Stats: nIt(DAVIDSON) = 8 305s Energy at sites (10, 11) is -102.688926396916 305s Stats: nIt(DAVIDSON) = 11 305s Energy at sites (9, 10) is -102.86437583323 305s Stats: nIt(DAVIDSON) = 24 305s Energy at sites (8, 9) is -103.885571685044 305s Stats: nIt(DAVIDSON) = 26 305s Energy at sites (7, 8) is -105.313819816607 306s Stats: nIt(DAVIDSON) = 30 306s Energy at sites (6, 7) is -107.443890858441 313s Stats: nIt(DAVIDSON) = 30 313s Energy at sites (5, 6) is -109.14934025178 315s Stats: nIt(DAVIDSON) = 11 315s Energy at sites (4, 5) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (3, 4) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (2, 3) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (1, 2) is -109.149378607066 315s ****************************************************************** 315s *** Information on left sweep 0 of instruction 0: 315s *** Elapsed wall time = 10.528893 seconds 315s *** |--> S.join = 0.003771 seconds 315s *** |--> S.solve = 10.132567 seconds 315s *** |--> S.split = 0.015296 seconds 315s *** |--> Tensor update = 0.376432 seconds 315s *** |--> create = 0.05024 seconds 315s *** |--> destroy = 0.003742 seconds 315s *** |--> disk write = 0.044454 seconds 315s *** |--> disk read = 0.021945 seconds 315s *** |--> calc = 0.255978 seconds 315s *** Disk write bandwidth = 426.396895834388 MB/s 315s *** Disk read bandwidth = 863.888041526045 MB/s 315s *** Minimum energy = -109.149378607066 315s *** Maximum discarded weight = 0 315s ****************************************************************** 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (0, 1) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (1, 2) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (2, 3) is -109.149378607066 315s Stats: nIt(DAVIDSON) = 1 315s Energy at sites (3, 4) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (4, 5) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (5, 6) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (6, 7) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (7, 8) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (8, 9) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (9, 10) is -109.149378607066 316s ****************************************************************** 316s *** Information on right sweep 0 of instruction 0: 316s *** Elapsed wall time = 0.908914 seconds 316s *** |--> S.join = 0.003837 seconds 316s *** |--> S.solve = 0.536369 seconds 316s *** |--> S.split = 0.015005 seconds 316s *** |--> Tensor update = 0.352938 seconds 316s *** |--> create = 0.051199 seconds 316s *** |--> destroy = 0.003599 seconds 316s *** |--> disk write = 0.043052 seconds 316s *** |--> disk read = 0.022715 seconds 316s *** |--> calc = 0.232294 seconds 316s *** Disk write bandwidth = 440.351739089684 MB/s 316s *** Disk read bandwidth = 834.472709989957 MB/s 316s *** Minimum energy = -109.149378607066 316s *** Maximum discarded weight = 0 316s *** Energy difference with respect to previous leftright sweep = 109.149378607066 316s ****************************************************************** 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (10, 11) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (9, 10) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (8, 9) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (7, 8) is -109.149378607066 316s Stats: nIt(DAVIDSON) = 1 316s Energy at sites (6, 7) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (5, 6) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (4, 5) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (3, 4) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (2, 3) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (1, 2) is -109.149378607066 317s ****************************************************************** 317s *** Information on left sweep 1 of instruction 0: 317s *** Elapsed wall time = 0.947248 seconds 317s *** |--> S.join = 0.00368 seconds 317s *** |--> S.solve = 0.551442 seconds 317s *** |--> S.split = 0.014777 seconds 317s *** |--> Tensor update = 0.376814 seconds 317s *** |--> create = 0.051087 seconds 317s *** |--> destroy = 0.003648 seconds 317s *** |--> disk write = 0.044082 seconds 317s *** |--> disk read = 0.022038 seconds 317s *** |--> calc = 0.255894 seconds 317s *** Disk write bandwidth = 429.995181875184 MB/s 317s *** Disk read bandwidth = 860.24244810278 MB/s 317s *** Minimum energy = -109.149378607066 317s *** Maximum discarded weight = 0 317s ****************************************************************** 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (0, 1) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (1, 2) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (2, 3) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (3, 4) is -109.149378607066 317s Stats: nIt(DAVIDSON) = 1 317s Energy at sites (4, 5) is -109.149378607067 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (5, 6) is -109.149378607066 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (6, 7) is -109.149378607066 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (7, 8) is -109.149378607066 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (8, 9) is -109.149378607066 318s Stats: nIt(DAVIDSON) = 1 318s Energy at sites (9, 10) is -109.149378607066 318s ****************************************************************** 318s *** Information on right sweep 1 of instruction 0: 318s *** Elapsed wall time = 0.929544 seconds 318s *** |--> S.join = 0.003726 seconds 318s *** |--> S.solve = 0.550619 seconds 318s *** |--> S.split = 0.015059 seconds 318s *** |--> Tensor update = 0.358829 seconds 318s *** |--> create = 0.051578 seconds 318s *** |--> destroy = 0.003827 seconds 318s *** |--> disk write = 0.044893 seconds 318s *** |--> disk read = 0.023139 seconds 318s *** |--> calc = 0.235194 seconds 318s *** Disk write bandwidth = 422.293521735885 MB/s 318s *** Disk read bandwidth = 819.181797286913 MB/s 318s *** Minimum energy = -109.149378607067 318s *** Maximum discarded weight = 0 318s *** Energy difference with respect to previous leftright sweep = 0 318s ****************************************************************** 318s *** Information on completed instruction 0: 318s *** The reduced virtual dimension DSU(2) = 500 318s *** The total number of reduced MPS variables = 42088 318s *** Minimum energy encountered during all instructions = -109.149378607067 318s *** Minimum energy encountered during the last sweep = -109.149378607067 318s *** Maximum discarded weight during the last sweep = 0 318s ****************************************************************** 318s Stats: nIt(DAVIDSON) = 6 318s Energy at sites (10, 11) is -109.149378607069 318s Stats: nIt(DAVIDSON) = 8 318s Energy at sites (9, 10) is -109.149378607073 318s Stats: nIt(DAVIDSON) = 9 318s Energy at sites (8, 9) is -109.149378607074 318s Stats: nIt(DAVIDSON) = 11 318s Energy at sites (7, 8) is -109.149378607074 319s Stats: nIt(DAVIDSON) = 15 319s Energy at sites (6, 7) is -109.149378607078 322s Stats: nIt(DAVIDSON) = 15 322s Energy at sites (5, 6) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 10 324s Energy at sites (4, 5) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (3, 4) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (2, 3) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (1, 2) is -109.149378607082 324s ****************************************************************** 324s *** Information on left sweep 0 of instruction 1: 324s *** Elapsed wall time = 6.370356 seconds 324s *** |--> S.join = 0.00366 seconds 324s *** |--> S.solve = 5.967721 seconds 324s *** |--> S.split = 0.014858 seconds 324s *** |--> Tensor update = 0.38347 seconds 324s *** |--> create = 0.051715 seconds 324s *** |--> destroy = 0.003721 seconds 324s *** |--> disk write = 0.047997 seconds 324s *** |--> disk read = 0.023235 seconds 324s *** |--> calc = 0.256737 seconds 324s *** Disk write bandwidth = 394.921507748857 MB/s 324s *** Disk read bandwidth = 815.925245159848 MB/s 324s *** Minimum energy = -109.149378607082 324s *** Maximum discarded weight = 0 324s ****************************************************************** 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (0, 1) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (1, 2) is -109.149378607082 324s Stats: nIt(DAVIDSON) = 1 324s Energy at sites (2, 3) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (3, 4) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (4, 5) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (5, 6) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (6, 7) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (7, 8) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (8, 9) is -109.149378607082 325s Stats: nIt(DAVIDSON) = 1 325s Energy at sites (9, 10) is -109.149378607082 325s ****************************************************************** 325s *** Information on right sweep 0 of instruction 1: 325s *** Elapsed wall time = 0.92578 seconds 325s *** |--> S.join = 0.003893 seconds 325s *** |--> S.solve = 0.5499 seconds 325s *** |--> S.split = 0.014623 seconds 325s *** |--> Tensor update = 0.356523 seconds 325s *** |--> create = 0.051004 seconds 325s *** |--> destroy = 0.003636 seconds 325s *** |--> disk write = 0.044445 seconds 325s *** |--> disk read = 0.023283 seconds 325s *** |--> calc = 0.234078 seconds 325s *** Disk write bandwidth = 426.550187226664 MB/s 325s *** Disk read bandwidth = 814.11534627934 MB/s 325s *** Minimum energy = -109.149378607082 325s *** Maximum discarded weight = 0 325s *** Energy difference with respect to previous leftright sweep = 1.59872115546023e-11 325s ****************************************************************** 325s *** Information on completed instruction 1: 325s *** The reduced virtual dimension DSU(2) = 1000 325s *** The total number of reduced MPS variables = 42088 325s *** Minimum energy encountered during all instructions = -109.149378607082 325s *** Minimum energy encountered during the last sweep = -109.149378607082 325s *** Maximum discarded weight during the last sweep = 0 325s ****************************************************************** 325s ******************************************** 325s *** 2-RDM and Correlations calculation *** 325s ******************************************** 326s N(N-1) = 90 326s Double trace of DMRG 2-RDM = 90 326s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 326s NOON of irrep Ag = [ 1.98861892590057 , 1.9750282096391 , 0.00988280515730787 , 0.00514180126111264 ]. 326s NOON of irrep B2g = [ 0.0701062703816374 ]. 326s NOON of irrep B3g = [ 0.0701062703823298 ]. 326s NOON of irrep B1u = [ 1.97758596088554 , 0.0231015581169141 , 0.00746073420885332 , 0.00158782268133809 ]. 326s NOON of irrep B2u = [ 1.93568982069267 ]. 326s NOON of irrep B3u = [ 1.93568982069262 ]. 326s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974548503 , 1.37140388854038 , 1.28223534089297 , 1.01810798404724 , 0.252505064485853 , 0.252505064486082 , 1.18520320733187 , 0.872667193525246 , 1.38495216266814 , 0.427093499415452 , 0.241122234983295 , 0.241122234984469 ]. 326s Idistance(0) = 8.80571697752764 326s Idistance(1) = 12.3226220369005 326s Idistance(2) = 21.9944373188492 326s *************************************************** 326s *** Timing information 2-RDM and Correlations *** 326s *************************************************** 326s *** Elapsed wall time = 1.102885 seconds 326s *** |--> MPS gauge change = 0.007256 seconds 326s *** |--> Diagram calc = 0.253851 seconds 326s *** |--> Tensor update = 0.839584 seconds 326s *** |--> create = 0.112385 seconds 326s *** |--> destroy = 0.008727 seconds 326s *** |--> disk write = 0.093992 seconds 326s *** |--> disk read = 0.050246 seconds 326s *** |--> calc = 0.573878 seconds 326s *** Disk write bandwidth = 403.619094629147 MB/s 326s *** Disk read bandwidth = 755.024597826351 MB/s 326s *************************************************** 327s Info on DMRG::operators rm call to system: 0 327s DMRGSCF::construct_gradient : Norm of the gradient = 0.0079612559090745 327s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 327s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831969337 327s EdmistonRuedenberg::Optimize : Cost function at start = 7.36630548618409 327s Cost function at stop = 7.87707191101547 327s Gradient norm = 4.92247036013233e-15 after 6 iterations. 327s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.693562727160594 327s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682800599 327s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 327s 327s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 327s Copyright (C) 2013-2021 Sebastian Wouters 327s 327s This program is free software; you can redistribute it and/or modify 327s it under the terms of the GNU General Public License as published by 327s the Free Software Foundation; either version 2 of the License, or 327s (at your option) any later version. 327s 327s This program is distributed in the hope that it will be useful, 327s but WITHOUT ANY WARRANTY; without even the implied warranty of 327s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 327s GNU General Public License for more details. 327s 327s You should have received a copy of the GNU General Public License along 327s with this program; if not, write to the Free Software Foundation, Inc., 327s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 327s 327s Stats: nIt(DAVIDSON) = 7 327s Energy at sites (10, 11) is -102.227595354619 327s Stats: nIt(DAVIDSON) = 14 327s Energy at sites (9, 10) is -102.404144751383 327s Stats: nIt(DAVIDSON) = 18 327s Energy at sites (8, 9) is -103.131530247841 327s Stats: nIt(DAVIDSON) = 15 327s Energy at sites (7, 8) is -105.479793489633 328s Stats: nIt(DAVIDSON) = 26 328s Energy at sites (6, 7) is -107.777737813977 337s Stats: nIt(DAVIDSON) = 38 337s Energy at sites (5, 6) is -109.150906474911 338s Stats: nIt(DAVIDSON) = 10 338s Energy at sites (4, 5) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (3, 4) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (2, 3) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (1, 2) is -109.150914172578 339s ****************************************************************** 339s *** Information on left sweep 0 of instruction 0: 339s *** Elapsed wall time = 11.911202 seconds 339s *** |--> S.join = 0.00411 seconds 339s *** |--> S.solve = 11.516313 seconds 339s *** |--> S.split = 0.015526 seconds 339s *** |--> Tensor update = 0.374069 seconds 339s *** |--> create = 0.051273 seconds 339s *** |--> destroy = 0.003866 seconds 339s *** |--> disk write = 0.042712 seconds 339s *** |--> disk read = 0.021306 seconds 339s *** |--> calc = 0.25483 seconds 339s *** Disk write bandwidth = 443.787404182007 MB/s 339s *** Disk read bandwidth = 889.797384365393 MB/s 339s *** Minimum energy = -109.150914172578 339s *** Maximum discarded weight = 0 339s ****************************************************************** 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (0, 1) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (1, 2) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (2, 3) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (3, 4) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (4, 5) is -109.150914172578 339s Stats: nIt(DAVIDSON) = 1 339s Energy at sites (5, 6) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (6, 7) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (7, 8) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (8, 9) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (9, 10) is -109.150914172578 340s ****************************************************************** 340s *** Information on right sweep 0 of instruction 0: 340s *** Elapsed wall time = 0.91194 seconds 340s *** |--> S.join = 0.003642 seconds 340s *** |--> S.solve = 0.538277 seconds 340s *** |--> S.split = 0.015194 seconds 340s *** |--> Tensor update = 0.353982 seconds 340s *** |--> create = 0.05183 seconds 340s *** |--> destroy = 0.003722 seconds 340s *** |--> disk write = 0.04258 seconds 340s *** |--> disk read = 0.022557 seconds 340s *** |--> calc = 0.233227 seconds 340s *** Disk write bandwidth = 445.233045356718 MB/s 340s *** Disk read bandwidth = 840.317755349642 MB/s 340s *** Minimum energy = -109.150914172578 340s *** Maximum discarded weight = 0 340s *** Energy difference with respect to previous leftright sweep = 109.150914172578 340s ****************************************************************** 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (10, 11) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (9, 10) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (8, 9) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (7, 8) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (6, 7) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (5, 6) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (4, 5) is -109.150914172578 340s Stats: nIt(DAVIDSON) = 1 340s Energy at sites (3, 4) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (2, 3) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (1, 2) is -109.150914172578 341s ****************************************************************** 341s *** Information on left sweep 1 of instruction 0: 341s *** Elapsed wall time = 0.93533 seconds 341s *** |--> S.join = 0.003911 seconds 341s *** |--> S.solve = 0.540909 seconds 341s *** |--> S.split = 0.014713 seconds 341s *** |--> Tensor update = 0.374556 seconds 341s *** |--> create = 0.05062 seconds 341s *** |--> destroy = 0.003686 seconds 341s *** |--> disk write = 0.042076 seconds 341s *** |--> disk read = 0.021298 seconds 341s *** |--> calc = 0.256797 seconds 341s *** Disk write bandwidth = 450.495475031416 MB/s 341s *** Disk read bandwidth = 890.131611948965 MB/s 341s *** Minimum energy = -109.150914172578 341s *** Maximum discarded weight = 0 341s ****************************************************************** 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (0, 1) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (1, 2) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (2, 3) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (3, 4) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (4, 5) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (5, 6) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (6, 7) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (7, 8) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (8, 9) is -109.150914172578 341s Stats: nIt(DAVIDSON) = 1 341s Energy at sites (9, 10) is -109.150914172578 342s ****************************************************************** 342s *** Information on right sweep 1 of instruction 0: 342s *** Elapsed wall time = 0.910968 seconds 342s *** |--> S.join = 0.003865 seconds 342s *** |--> S.solve = 0.539941 seconds 342s *** |--> S.split = 0.014915 seconds 342s *** |--> Tensor update = 0.351093 seconds 342s *** |--> create = 0.050572 seconds 342s *** |--> destroy = 0.003856 seconds 342s *** |--> disk write = 0.043759 seconds 342s *** |--> disk read = 0.021074 seconds 342s *** |--> calc = 0.231763 seconds 342s *** Disk write bandwidth = 433.237118565074 MB/s 342s *** Disk read bandwidth = 899.451817757515 MB/s 342s *** Minimum energy = -109.150914172578 342s *** Maximum discarded weight = 0 342s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 342s ****************************************************************** 342s *** Information on completed instruction 0: 342s *** The reduced virtual dimension DSU(2) = 500 342s *** The total number of reduced MPS variables = 42088 342s *** Minimum energy encountered during all instructions = -109.150914172578 342s *** Minimum energy encountered during the last sweep = -109.150914172578 342s *** Maximum discarded weight during the last sweep = 0 342s ****************************************************************** 342s Stats: nIt(DAVIDSON) = 6 342s Energy at sites (10, 11) is -109.150914172583 342s Stats: nIt(DAVIDSON) = 9 342s Energy at sites (9, 10) is -109.150914172592 342s Stats: nIt(DAVIDSON) = 9 342s Energy at sites (8, 9) is -109.150914172593 342s Stats: nIt(DAVIDSON) = 10 342s Energy at sites (7, 8) is -109.150914172594 342s Stats: nIt(DAVIDSON) = 14 342s Energy at sites (6, 7) is -109.150914172597 345s Stats: nIt(DAVIDSON) = 14 345s Energy at sites (5, 6) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 9 347s Energy at sites (4, 5) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (3, 4) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (2, 3) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (1, 2) is -109.150914172603 347s ****************************************************************** 347s *** Information on left sweep 0 of instruction 1: 347s *** Elapsed wall time = 5.84536 seconds 347s *** |--> S.join = 0.003809 seconds 347s *** |--> S.solve = 5.44658 seconds 347s *** |--> S.split = 0.014536 seconds 347s *** |--> Tensor update = 0.379429 seconds 347s *** |--> create = 0.050734 seconds 347s *** |--> destroy = 0.003575 seconds 347s *** |--> disk write = 0.043716 seconds 347s *** |--> disk read = 0.021335 seconds 347s *** |--> calc = 0.259994 seconds 347s *** Disk write bandwidth = 433.595196436588 MB/s 347s *** Disk read bandwidth = 888.587910536164 MB/s 347s *** Minimum energy = -109.150914172603 347s *** Maximum discarded weight = 0 347s ****************************************************************** 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (0, 1) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (1, 2) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (2, 3) is -109.150914172603 347s Stats: nIt(DAVIDSON) = 1 347s Energy at sites (3, 4) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (4, 5) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (5, 6) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (6, 7) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (7, 8) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (8, 9) is -109.150914172603 348s Stats: nIt(DAVIDSON) = 1 348s Energy at sites (9, 10) is -109.150914172603 348s ****************************************************************** 348s *** Information on right sweep 0 of instruction 1: 348s *** Elapsed wall time = 0.925722 seconds 348s *** |--> S.join = 0.004398 seconds 348s *** |--> S.solve = 0.548715 seconds 348s *** |--> S.split = 0.01487 seconds 348s *** |--> Tensor update = 0.35706 seconds 348s *** |--> create = 0.051044 seconds 348s *** |--> destroy = 0.003475 seconds 348s *** |--> disk write = 0.043741 seconds 348s *** |--> disk read = 0.022694 seconds 348s *** |--> calc = 0.236043 seconds 348s *** Disk write bandwidth = 433.415401369175 MB/s 348s *** Disk read bandwidth = 835.244893250281 MB/s 348s *** Minimum energy = -109.150914172603 348s *** Maximum discarded weight = 0 348s *** Energy difference with respect to previous leftright sweep = 2.52811105383444e-11 348s ****************************************************************** 348s *** Information on completed instruction 1: 348s *** The reduced virtual dimension DSU(2) = 1000 348s *** The total number of reduced MPS variables = 42088 348s *** Minimum energy encountered during all instructions = -109.150914172603 348s *** Minimum energy encountered during the last sweep = -109.150914172603 348s *** Maximum discarded weight during the last sweep = 0 348s ****************************************************************** 348s ******************************************** 348s *** 2-RDM and Correlations calculation *** 348s ******************************************** 349s N(N-1) = 90 349s Double trace of DMRG 2-RDM = 90 349s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 349s NOON of irrep Ag = [ 1.98864246342543 , 1.97519337912875 , 0.00985677964911324 , 0.00495862581958505 ]. 349s NOON of irrep B2g = [ 0.0698373260706703 ]. 349s NOON of irrep B3g = [ 0.069837326070073 ]. 349s NOON of irrep B1u = [ 1.97763471148037 , 0.0232962910518426 , 0.00728450233021503 , 0.00165114695593005 ]. 349s NOON of irrep B2u = [ 1.93590372400944 ]. 349s NOON of irrep B3u = [ 1.93590372400857 ]. 349s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539546 , 1.32233847826269 , 1.37743596601318 , 1.20957616733933 , 0.251680292827482 , 0.251680292825688 , 0.99712913386811 , 1.23868729803622 , 1.38041394514353 , 0.274752993051389 , 0.240397040761831 , 0.240397040764195 ]. 349s Idistance(0) = 8.87873562157012 349s Idistance(1) = 11.8185570002231 349s Idistance(2) = 20.4673314649647 349s *************************************************** 349s *** Timing information 2-RDM and Correlations *** 349s *************************************************** 349s *** Elapsed wall time = 1.117328 seconds 349s *** |--> MPS gauge change = 0.007473 seconds 349s *** |--> Diagram calc = 0.257375 seconds 349s *** |--> Tensor update = 0.849891 seconds 349s *** |--> create = 0.111414 seconds 349s *** |--> destroy = 0.009712 seconds 349s *** |--> disk write = 0.094621 seconds 349s *** |--> disk read = 0.0519 seconds 349s *** |--> calc = 0.581866 seconds 349s *** Disk write bandwidth = 400.936007254022 MB/s 349s *** Disk read bandwidth = 730.962734920671 MB/s 349s *************************************************** 349s Info on DMRG::operators rm call to system: 0 349s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925750337 349s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 349s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149163933 349s EdmistonRuedenberg::Optimize : Cost function at start = 7.19101119605446 349s Cost function at stop = 7.91403326247482 349s Gradient norm = 6.01123308082139e-09 after 10 iterations. 349s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.73305172346038 349s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031481959562 349s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 349s 349s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 349s Copyright (C) 2013-2021 Sebastian Wouters 349s 349s This program is free software; you can redistribute it and/or modify 349s it under the terms of the GNU General Public License as published by 349s the Free Software Foundation; either version 2 of the License, or 349s (at your option) any later version. 349s 349s This program is distributed in the hope that it will be useful, 349s but WITHOUT ANY WARRANTY; without even the implied warranty of 349s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 349s GNU General Public License for more details. 349s 349s You should have received a copy of the GNU General Public License along 349s with this program; if not, write to the Free Software Foundation, Inc., 349s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 349s 350s Stats: nIt(DAVIDSON) = 8 350s Energy at sites (10, 11) is -102.040288639483 350s Stats: nIt(DAVIDSON) = 12 350s Energy at sites (9, 10) is -102.215965765541 350s Stats: nIt(DAVIDSON) = 15 350s Energy at sites (8, 9) is -102.976383635029 350s Stats: nIt(DAVIDSON) = 18 350s Energy at sites (7, 8) is -105.372458833705 352s Stats: nIt(DAVIDSON) = 36 352s Energy at sites (6, 7) is -107.52842436614 360s Stats: nIt(DAVIDSON) = 37 360s Energy at sites (5, 6) is -109.151028193834 362s Stats: nIt(DAVIDSON) = 9 362s Energy at sites (4, 5) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (3, 4) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (2, 3) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (1, 2) is -109.151034664754 362s ****************************************************************** 362s *** Information on left sweep 0 of instruction 0: 362s *** Elapsed wall time = 12.251265 seconds 362s *** |--> S.join = 0.003691 seconds 362s *** |--> S.solve = 11.847098 seconds 362s *** |--> S.split = 0.015266 seconds 362s *** |--> Tensor update = 0.384592 seconds 362s *** |--> create = 0.050341 seconds 362s *** |--> destroy = 0.003848 seconds 362s *** |--> disk write = 0.04821 seconds 362s *** |--> disk read = 0.022341 seconds 362s *** |--> calc = 0.259777 seconds 362s *** Disk write bandwidth = 393.176677191908 MB/s 362s *** Disk read bandwidth = 848.57540268068 MB/s 362s *** Minimum energy = -109.151034664754 362s *** Maximum discarded weight = 0 362s ****************************************************************** 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (0, 1) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (1, 2) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (2, 3) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (3, 4) is -109.151034664754 362s Stats: nIt(DAVIDSON) = 1 362s Energy at sites (4, 5) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (5, 6) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (6, 7) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (7, 8) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (8, 9) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (9, 10) is -109.151034664754 363s ****************************************************************** 363s *** Information on right sweep 0 of instruction 0: 363s *** Elapsed wall time = 0.933336 seconds 363s *** |--> S.join = 0.00388 seconds 363s *** |--> S.solve = 0.552081 seconds 363s *** |--> S.split = 0.015356 seconds 363s *** |--> Tensor update = 0.361046 seconds 363s *** |--> create = 0.051669 seconds 363s *** |--> destroy = 0.003562 seconds 363s *** |--> disk write = 0.045819 seconds 363s *** |--> disk read = 0.025062 seconds 363s *** |--> calc = 0.234856 seconds 363s *** Disk write bandwidth = 413.758988002555 MB/s 363s *** Disk read bandwidth = 756.326215282973 MB/s 363s *** Minimum energy = -109.151034664754 363s *** Maximum discarded weight = 0 363s *** Energy difference with respect to previous leftright sweep = 109.151034664754 363s ****************************************************************** 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (10, 11) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (9, 10) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (8, 9) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (7, 8) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (6, 7) is -109.151034664754 363s Stats: nIt(DAVIDSON) = 1 363s Energy at sites (5, 6) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (4, 5) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (3, 4) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (2, 3) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (1, 2) is -109.151034664754 364s ****************************************************************** 364s *** Information on left sweep 1 of instruction 0: 364s *** Elapsed wall time = 0.953326 seconds 364s *** |--> S.join = 0.003782 seconds 364s *** |--> S.solve = 0.55086 seconds 364s *** |--> S.split = 0.014954 seconds 364s *** |--> Tensor update = 0.38294 seconds 364s *** |--> create = 0.050848 seconds 364s *** |--> destroy = 0.003846 seconds 364s *** |--> disk write = 0.046292 seconds 364s *** |--> disk read = 0.023457 seconds 364s *** |--> calc = 0.258424 seconds 364s *** Disk write bandwidth = 409.467026860405 MB/s 364s *** Disk read bandwidth = 808.20322595767 MB/s 364s *** Minimum energy = -109.151034664754 364s *** Maximum discarded weight = 0 364s ****************************************************************** 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (0, 1) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (1, 2) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (2, 3) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (3, 4) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 364s Energy at sites (4, 5) is -109.151034664754 364s Stats: nIt(DAVIDSON) = 1 365s Energy at sites (5, 6) is -109.151034664754 365s Stats: nIt(DAVIDSON) = 1 365s Energy at sites (6, 7) is -109.151034664754 365s Stats: nIt(DAVIDSON) = 1 365s Energy at sites (7, 8) is -109.151034664754 365s Stats: nIt(DAVIDSON) = 1 365s Energy at sites (8, 9) is -109.151034664754 365s Stats: nIt(DAVIDSON) = 1 365s Energy at sites (9, 10) is -109.151034664754 365s ****************************************************************** 365s *** Information on right sweep 1 of instruction 0: 365s *** Elapsed wall time = 0.920572 seconds 365s *** |--> S.join = 0.003811 seconds 365s *** |--> S.solve = 0.542965 seconds 365s *** |--> S.split = 0.015238 seconds 365s *** |--> Tensor update = 0.357836 seconds 365s *** |--> create = 0.050963 seconds 365s *** |--> destroy = 0.003847 seconds 365s *** |--> disk write = 0.045956 seconds 365s *** |--> disk read = 0.023888 seconds 365s *** |--> calc = 0.233109 seconds 365s *** Disk write bandwidth = 412.525525965904 MB/s 365s *** Disk read bandwidth = 793.496634604064 MB/s 365s *** Minimum energy = -109.151034664754 365s *** Maximum discarded weight = 0 365s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 365s ****************************************************************** 365s *** Information on completed instruction 0: 365s *** The reduced virtual dimension DSU(2) = 500 365s *** The total number of reduced MPS variables = 42088 365s *** Minimum energy encountered during all instructions = -109.151034664754 365s *** Minimum energy encountered during the last sweep = -109.151034664754 365s *** Maximum discarded weight during the last sweep = 0 365s ****************************************************************** 365s Stats: nIt(DAVIDSON) = 6 365s Energy at sites (10, 11) is -109.151034664755 365s Stats: nIt(DAVIDSON) = 8 365s Energy at sites (9, 10) is -109.151034664756 365s Stats: nIt(DAVIDSON) = 8 365s Energy at sites (8, 9) is -109.151034664757 365s Stats: nIt(DAVIDSON) = 12 365s Energy at sites (7, 8) is -109.151034664758 366s Stats: nIt(DAVIDSON) = 15 366s Energy at sites (6, 7) is -109.15103466476 369s Stats: nIt(DAVIDSON) = 15 369s Energy at sites (5, 6) is -109.151034664763 370s Stats: nIt(DAVIDSON) = 8 370s Energy at sites (4, 5) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (3, 4) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.151034664763 371s ****************************************************************** 371s *** Information on left sweep 0 of instruction 1: 371s *** Elapsed wall time = 6.001497 seconds 371s *** |--> S.join = 0.003753 seconds 371s *** |--> S.solve = 5.600449 seconds 371s *** |--> S.split = 0.014762 seconds 371s *** |--> Tensor update = 0.381673 seconds 371s *** |--> create = 0.050833 seconds 371s *** |--> destroy = 0.003682 seconds 371s *** |--> disk write = 0.045159 seconds 371s *** |--> disk read = 0.023601 seconds 371s *** |--> calc = 0.258326 seconds 371s *** Disk write bandwidth = 419.740198131533 MB/s 371s *** Disk read bandwidth = 803.272025392528 MB/s 371s *** Minimum energy = -109.151034664763 371s *** Maximum discarded weight = 0 371s ****************************************************************** 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (0, 1) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (3, 4) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (4, 5) is -109.151034664763 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (5, 6) is -109.151034664763 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (6, 7) is -109.151034664763 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (7, 8) is -109.151034664763 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (8, 9) is -109.151034664763 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (9, 10) is -109.151034664763 372s ****************************************************************** 372s *** Information on right sweep 0 of instruction 1: 372s *** Elapsed wall time = 0.928142 seconds 372s *** |--> S.join = 0.00361 seconds 372s *** |--> S.solve = 0.547554 seconds 372s *** |--> S.split = 0.014873 seconds 372s *** |--> Tensor update = 0.360792 seconds 372s *** |--> create = 0.051582 seconds 372s *** |--> destroy = 0.003545 seconds 372s *** |--> disk write = 0.045311 seconds 372s *** |--> disk read = 0.024315 seconds 372s *** |--> calc = 0.235961 seconds 372s *** Disk write bandwidth = 418.397807845536 MB/s 372s *** Disk read bandwidth = 779.561900366929 MB/s 372s *** Minimum energy = -109.151034664763 372s *** Maximum discarded weight = 0 372s *** Energy difference with respect to previous leftright sweep = 8.64019966684282e-12 372s ****************************************************************** 372s *** Information on completed instruction 1: 372s *** The reduced virtual dimension DSU(2) = 1000 372s *** The total number of reduced MPS variables = 42088 372s *** Minimum energy encountered during all instructions = -109.151034664763 372s *** Minimum energy encountered during the last sweep = -109.151034664763 372s *** Maximum discarded weight during the last sweep = 0 372s ****************************************************************** 372s ******************************************** 372s *** 2-RDM and Correlations calculation *** 372s ******************************************** 372s N(N-1) = 90 372s Double trace of DMRG 2-RDM = 90.0000000000001 372s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 372s NOON of irrep Ag = [ 1.98869660454221 , 1.97530844266267 , 0.00985101901698043 , 0.00479449839438059 ]. 372s NOON of irrep B2g = [ 0.0697683231362415 ]. 372s NOON of irrep B3g = [ 0.0697683231358661 ]. 372s NOON of irrep B1u = [ 1.97772256216903 , 0.0233101297818117 , 0.00722894183458832 , 0.00160659948501973 ]. 372s NOON of irrep B2u = [ 1.93597227792089 ]. 372s NOON of irrep B3u = [ 1.93597227792032 ]. 373s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776268 , 1.33488141752317 , 1.3792398029828 , 1.20569415822471 , 0.251426440776224 , 0.251426440774658 , 0.232057486360143 , 1.26780150359307 , 1.36923057993341 , 1.03706350376155 , 0.240142752200509 , 0.240142752202467 ]. 373s Idistance(0) = 8.93895093926225 373s Idistance(1) = 11.6840558088962 373s Idistance(2) = 19.6340337998817 373s *************************************************** 373s *** Timing information 2-RDM and Correlations *** 373s *************************************************** 373s *** Elapsed wall time = 1.134021 seconds 373s *** |--> MPS gauge change = 0.007358 seconds 373s *** |--> Diagram calc = 0.261253 seconds 373s *** |--> Tensor update = 0.862955 seconds 373s *** |--> create = 0.112629 seconds 373s *** |--> destroy = 0.011155 seconds 373s *** |--> disk write = 0.09754 seconds 373s *** |--> disk read = 0.055014 seconds 373s *** |--> calc = 0.586215 seconds 373s *** Disk write bandwidth = 388.937522476756 MB/s 373s *** Disk read bandwidth = 689.587485774218 MB/s 373s *************************************************** 373s Info on DMRG::operators rm call to system: 0 373s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128513503 373s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 373s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246379607 373s EdmistonRuedenberg::Optimize : Cost function at start = 7.22812560390641 373s Cost function at stop = 7.92105453052587 373s Gradient norm = 2.50039422282923e-09 after 7 iterations. 373s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.751821177251846 373s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844184322 373s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 373s 373s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 373s Copyright (C) 2013-2021 Sebastian Wouters 373s 373s This program is free software; you can redistribute it and/or modify 373s it under the terms of the GNU General Public License as published by 373s the Free Software Foundation; either version 2 of the License, or 373s (at your option) any later version. 373s 373s This program is distributed in the hope that it will be useful, 373s but WITHOUT ANY WARRANTY; without even the implied warranty of 373s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 373s GNU General Public License for more details. 373s 373s You should have received a copy of the GNU General Public License along 373s with this program; if not, write to the Free Software Foundation, Inc., 373s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 373s 373s Stats: nIt(DAVIDSON) = 8 373s Energy at sites (10, 11) is -100.768802282152 373s Stats: nIt(DAVIDSON) = 24 373s Energy at sites (9, 10) is -102.490573085491 373s Stats: nIt(DAVIDSON) = 19 373s Energy at sites (8, 9) is -103.232617745165 373s Stats: nIt(DAVIDSON) = 20 373s Energy at sites (7, 8) is -105.241572174545 375s Stats: nIt(DAVIDSON) = 30 375s Energy at sites (6, 7) is -107.424787370642 383s Stats: nIt(DAVIDSON) = 37 383s Energy at sites (5, 6) is -109.151028519043 385s Stats: nIt(DAVIDSON) = 11 385s Energy at sites (4, 5) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (3, 4) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (2, 3) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (1, 2) is -109.151042624486 386s ****************************************************************** 386s *** Information on left sweep 0 of instruction 0: 386s *** Elapsed wall time = 12.520984 seconds 386s *** |--> S.join = 0.003843 seconds 386s *** |--> S.solve = 12.116941 seconds 386s *** |--> S.split = 0.014752 seconds 386s *** |--> Tensor update = 0.384552 seconds 386s *** |--> create = 0.051161 seconds 386s *** |--> destroy = 0.004042 seconds 386s *** |--> disk write = 0.046761 seconds 386s *** |--> disk read = 0.025602 seconds 386s *** |--> calc = 0.25691 seconds 386s *** Disk write bandwidth = 405.360184928078 MB/s 386s *** Disk read bandwidth = 740.489925446803 MB/s 386s *** Minimum energy = -109.151042624486 386s *** Maximum discarded weight = 0 386s ****************************************************************** 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (0, 1) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (1, 2) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (2, 3) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (3, 4) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (4, 5) is -109.151042624486 386s Stats: nIt(DAVIDSON) = 1 386s Energy at sites (5, 6) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (6, 7) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (7, 8) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (8, 9) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (9, 10) is -109.151042624486 387s ****************************************************************** 387s *** Information on right sweep 0 of instruction 0: 387s *** Elapsed wall time = 0.912464 seconds 387s *** |--> S.join = 0.003771 seconds 387s *** |--> S.solve = 0.538761 seconds 387s *** |--> S.split = 0.014896 seconds 387s *** |--> Tensor update = 0.353716 seconds 387s *** |--> create = 0.051365 seconds 387s *** |--> destroy = 0.003283 seconds 387s *** |--> disk write = 0.042965 seconds 387s *** |--> disk read = 0.024074 seconds 387s *** |--> calc = 0.231961 seconds 387s *** Disk write bandwidth = 441.243409083884 MB/s 387s *** Disk read bandwidth = 787.365938665028 MB/s 387s *** Minimum energy = -109.151042624486 387s *** Maximum discarded weight = 0 387s *** Energy difference with respect to previous leftright sweep = 109.151042624486 387s ****************************************************************** 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (10, 11) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (9, 10) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (8, 9) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (7, 8) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (6, 7) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (5, 6) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (4, 5) is -109.151042624486 387s Stats: nIt(DAVIDSON) = 1 387s Energy at sites (3, 4) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (2, 3) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (1, 2) is -109.151042624486 388s ****************************************************************** 388s *** Information on left sweep 1 of instruction 0: 388s *** Elapsed wall time = 0.933989 seconds 388s *** |--> S.join = 0.00361 seconds 388s *** |--> S.solve = 0.536813 seconds 388s *** |--> S.split = 0.014789 seconds 388s *** |--> Tensor update = 0.377973 seconds 388s *** |--> create = 0.050616 seconds 388s *** |--> destroy = 0.003642 seconds 388s *** |--> disk write = 0.042425 seconds 388s *** |--> disk read = 0.022074 seconds 388s *** |--> calc = 0.259149 seconds 388s *** Disk write bandwidth = 446.789572361152 MB/s 388s *** Disk read bandwidth = 858.839497657383 MB/s 388s *** Minimum energy = -109.151042624486 388s *** Maximum discarded weight = 0 388s ****************************************************************** 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (0, 1) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (1, 2) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (2, 3) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (3, 4) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (4, 5) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (5, 6) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (6, 7) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (7, 8) is -109.151042624486 388s Stats: nIt(DAVIDSON) = 1 388s Energy at sites (8, 9) is -109.151042624486 389s Stats: nIt(DAVIDSON) = 1 389s Energy at sites (9, 10) is -109.151042624486 389s ****************************************************************** 389s *** Information on right sweep 1 of instruction 0: 389s *** Elapsed wall time = 0.931162 seconds 389s *** |--> S.join = 0.003741 seconds 389s *** |--> S.solve = 0.548861 seconds 389s *** |--> S.split = 0.015164 seconds 389s *** |--> Tensor update = 0.362692 seconds 389s *** |--> create = 0.054503 seconds 389s *** |--> destroy = 0.004029 seconds 389s *** |--> disk write = 0.045576 seconds 389s *** |--> disk read = 0.023265 seconds 389s *** |--> calc = 0.235243 seconds 389s *** Disk write bandwidth = 415.965048957545 MB/s 389s *** Disk read bandwidth = 814.745222756152 MB/s 389s *** Minimum energy = -109.151042624486 389s *** Maximum discarded weight = 0 389s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 389s ****************************************************************** 389s *** Information on completed instruction 0: 389s *** The reduced virtual dimension DSU(2) = 500 389s *** The total number of reduced MPS variables = 42088 389s *** Minimum energy encountered during all instructions = -109.151042624486 389s *** Minimum energy encountered during the last sweep = -109.151042624486 389s *** Maximum discarded weight during the last sweep = 0 389s ****************************************************************** 389s Stats: nIt(DAVIDSON) = 6 389s Energy at sites (10, 11) is -109.151042624488 389s Stats: nIt(DAVIDSON) = 8 389s Energy at sites (9, 10) is -109.151042624491 389s Stats: nIt(DAVIDSON) = 9 389s Energy at sites (8, 9) is -109.151042624493 389s Stats: nIt(DAVIDSON) = 11 389s Energy at sites (7, 8) is -109.151042624494 389s Stats: nIt(DAVIDSON) = 15 389s Energy at sites (6, 7) is -109.151042624496 392s Stats: nIt(DAVIDSON) = 14 392s Energy at sites (5, 6) is -109.1510426245 394s Stats: nIt(DAVIDSON) = 9 394s Energy at sites (4, 5) is -109.151042624501 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (3, 4) is -109.151042624501 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (2, 3) is -109.151042624501 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (1, 2) is -109.151042624501 394s ****************************************************************** 394s *** Information on left sweep 0 of instruction 1: 394s *** Elapsed wall time = 5.926703 seconds 394s *** |--> S.join = 0.003638 seconds 394s *** |--> S.solve = 5.524348 seconds 394s *** |--> S.split = 0.014391 seconds 394s *** |--> Tensor update = 0.383517 seconds 394s *** |--> create = 0.051506 seconds 394s *** |--> destroy = 0.004309 seconds 394s *** |--> disk write = 0.046265 seconds 394s *** |--> disk read = 0.022796 seconds 394s *** |--> calc = 0.258562 seconds 394s *** Disk write bandwidth = 409.705989569261 MB/s 394s *** Disk read bandwidth = 831.638141397132 MB/s 394s *** Minimum energy = -109.151042624501 394s *** Maximum discarded weight = 0 394s ****************************************************************** 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (0, 1) is -109.151042624501 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (1, 2) is -109.151042624501 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (2, 3) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (3, 4) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (4, 5) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (5, 6) is -109.1510426245 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (6, 7) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (7, 8) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (8, 9) is -109.151042624501 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (9, 10) is -109.151042624501 395s ****************************************************************** 395s *** Information on right sweep 0 of instruction 1: 395s *** Elapsed wall time = 0.927261 seconds 395s *** |--> S.join = 0.003908 seconds 395s *** |--> S.solve = 0.547245 seconds 395s *** |--> S.split = 0.014879 seconds 395s *** |--> Tensor update = 0.360563 seconds 395s *** |--> create = 0.051161 seconds 395s *** |--> destroy = 0.003754 seconds 395s *** |--> disk write = 0.046796 seconds 395s *** |--> disk read = 0.024304 seconds 395s *** |--> calc = 0.23447 seconds 395s *** Disk write bandwidth = 405.120588753079 MB/s 395s *** Disk read bandwidth = 779.914730390959 MB/s 395s *** Minimum energy = -109.151042624501 395s *** Maximum discarded weight = 0 395s *** Energy difference with respect to previous leftright sweep = 1.47224454849493e-11 395s ****************************************************************** 395s *** Information on completed instruction 1: 395s *** The reduced virtual dimension DSU(2) = 1000 395s *** The total number of reduced MPS variables = 42088 395s *** Minimum energy encountered during all instructions = -109.151042624501 395s *** Minimum energy encountered during the last sweep = -109.151042624501 395s *** Maximum discarded weight during the last sweep = 0 395s ****************************************************************** 395s ******************************************** 395s *** 2-RDM and Correlations calculation *** 395s ******************************************** 396s N(N-1) = 90 396s Double trace of DMRG 2-RDM = 90 396s Econst + 0.5 * trace(2DM-A * Ham) = -109.1510426245 396s NOON of irrep Ag = [ 1.9887078289285 , 1.97534498486371 , 0.00984781956467806 , 0.00473493288692944 ]. 396s NOON of irrep B2g = [ 0.0697543096207901 ]. 396s NOON of irrep B3g = [ 0.0697543096217948 ]. 396s NOON of irrep B1u = [ 1.9777502311759 , 0.0233165020521802 , 0.00721349789195427 , 0.0016000035059443 ]. 396s NOON of irrep B2u = [ 1.93598778994352 ]. 396s NOON of irrep B3u = [ 1.93598778994411 ]. 397s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746862979423 , 1.33875975969558 , 1.37979266090065 , 1.20424666103453 , 0.251370268448067 , 0.25137026844929 , 1.04227641957011 , 1.36623151243525 , 1.27402408063397 , 0.225833725246091 , 0.240083457734326 , 0.240083457733839 ]. 397s Idistance(0) = 8.9365691826098 397s Idistance(1) = 11.6738749263083 397s Idistance(2) = 19.8484496783538 397s *************************************************** 397s *** Timing information 2-RDM and Correlations *** 397s *************************************************** 397s *** Elapsed wall time = 1.137883 seconds 397s *** |--> MPS gauge change = 0.007381 seconds 397s *** |--> Diagram calc = 0.257369 seconds 397s *** |--> Tensor update = 0.870646 seconds 397s *** |--> create = 0.112791 seconds 397s *** |--> destroy = 0.012192 seconds 397s *** |--> disk write = 0.100104 seconds 397s *** |--> disk read = 0.055294 seconds 397s *** |--> calc = 0.589914 seconds 397s *** Disk write bandwidth = 378.975524877955 MB/s 397s *** Disk read bandwidth = 686.095524693146 MB/s 397s *************************************************** 397s Info on DMRG::operators rm call to system: 0 397s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431796033385 397s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 397s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990267169 397s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 397s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 6.69146384878494e-14 397s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 397s 397s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 397s Copyright (C) 2013-2021 Sebastian Wouters 397s 397s This program is free software; you can redistribute it and/or modify 397s it under the terms of the GNU General Public License as published by 397s the Free Software Foundation; either version 2 of the License, or 397s (at your option) any later version. 397s 397s This program is distributed in the hope that it will be useful, 397s but WITHOUT ANY WARRANTY; without even the implied warranty of 397s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 397s GNU General Public License for more details. 397s 397s You should have received a copy of the GNU General Public License along 397s with this program; if not, write to the Free Software Foundation, Inc., 397s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 397s 397s Stats: nIt(DAVIDSON) = 8 397s Energy at sites (10, 11) is -101.352275868118 397s Stats: nIt(DAVIDSON) = 12 397s Energy at sites (9, 10) is -102.241138102261 397s Stats: nIt(DAVIDSON) = 17 397s Energy at sites (8, 9) is -103.148394442922 397s Stats: nIt(DAVIDSON) = 18 397s Energy at sites (7, 8) is -105.736206268565 398s Stats: nIt(DAVIDSON) = 29 398s Energy at sites (6, 7) is -107.594641146896 407s Stats: nIt(DAVIDSON) = 39 407s Energy at sites (5, 6) is -109.151035629734 409s Stats: nIt(DAVIDSON) = 11 409s Energy at sites (4, 5) is -109.151043410436 409s Stats: nIt(DAVIDSON) = 1 409s Energy at sites (3, 4) is -109.151043410436 409s Stats: nIt(DAVIDSON) = 1 409s Energy at sites (2, 3) is -109.151043410436 409s Stats: nIt(DAVIDSON) = 1 409s Energy at sites (1, 2) is -109.151043410436 410s ****************************************************************** 410s *** Information on left sweep 0 of instruction 0: 410s *** Elapsed wall time = 12.663166 seconds 410s *** |--> S.join = 0.003731 seconds 410s *** |--> S.solve = 12.251417 seconds 410s *** |--> S.split = 0.016379 seconds 410s *** |--> Tensor update = 0.390772 seconds 410s *** |--> create = 0.050637 seconds 410s *** |--> destroy = 0.004325 seconds 410s *** |--> disk write = 0.048321 seconds 410s *** |--> disk read = 0.027768 seconds 410s *** |--> calc = 0.259646 seconds 410s *** Disk write bandwidth = 392.273496149125 MB/s 410s *** Disk read bandwidth = 682.729151227638 MB/s 410s *** Minimum energy = -109.151043410436 410s *** Maximum discarded weight = 0 410s ****************************************************************** 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (0, 1) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (1, 2) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (2, 3) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (3, 4) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (4, 5) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (5, 6) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (6, 7) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (7, 8) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (8, 9) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (9, 10) is -109.151043410436 410s ****************************************************************** 410s *** Information on right sweep 0 of instruction 0: 410s *** Elapsed wall time = 0.926413 seconds 410s *** |--> S.join = 0.003853 seconds 410s *** |--> S.solve = 0.547649 seconds 410s *** |--> S.split = 0.01476 seconds 410s *** |--> Tensor update = 0.359551 seconds 410s *** |--> create = 0.051157 seconds 410s *** |--> destroy = 0.003851 seconds 410s *** |--> disk write = 0.046637 seconds 410s *** |--> disk read = 0.023702 seconds 410s *** |--> calc = 0.234096 seconds 410s *** Disk write bandwidth = 406.501770510304 MB/s 410s *** Disk read bandwidth = 799.723551068343 MB/s 410s *** Minimum energy = -109.151043410436 410s *** Maximum discarded weight = 0 410s *** Energy difference with respect to previous leftright sweep = 109.151043410436 410s ****************************************************************** 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (10, 11) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (9, 10) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (8, 9) is -109.151043410436 410s Stats: nIt(DAVIDSON) = 1 410s Energy at sites (7, 8) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (6, 7) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (5, 6) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (4, 5) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (3, 4) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.151043410436 411s ****************************************************************** 411s *** Information on left sweep 1 of instruction 0: 411s *** Elapsed wall time = 0.949481 seconds 411s *** |--> S.join = 0.003858 seconds 411s *** |--> S.solve = 0.547023 seconds 411s *** |--> S.split = 0.015011 seconds 411s *** |--> Tensor update = 0.382812 seconds 411s *** |--> create = 0.050557 seconds 411s *** |--> destroy = 0.004051 seconds 411s *** |--> disk write = 0.04619 seconds 411s *** |--> disk read = 0.024826 seconds 411s *** |--> calc = 0.257116 seconds 411s *** Disk write bandwidth = 410.371240688934 MB/s 411s *** Disk read bandwidth = 763.635828215946 MB/s 411s *** Minimum energy = -109.151043410436 411s *** Maximum discarded weight = 0 411s ****************************************************************** 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (0, 1) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (1, 2) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (2, 3) is -109.151043410436 411s Stats: nIt(DAVIDSON) = 1 411s Energy at sites (3, 4) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (4, 5) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (5, 6) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (6, 7) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (7, 8) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (8, 9) is -109.151043410436 412s Stats: nIt(DAVIDSON) = 1 412s Energy at sites (9, 10) is -109.151043410436 412s ****************************************************************** 412s *** Information on right sweep 1 of instruction 0: 412s *** Elapsed wall time = 0.923878 seconds 412s *** |--> S.join = 0.003732 seconds 412s *** |--> S.solve = 0.543898 seconds 412s *** |--> S.split = 0.015553 seconds 412s *** |--> Tensor update = 0.35964 seconds 412s *** |--> create = 0.051716 seconds 412s *** |--> destroy = 0.003762 seconds 412s *** |--> disk write = 0.046975 seconds 412s *** |--> disk read = 0.023492 seconds 412s *** |--> calc = 0.23357 seconds 412s *** Disk write bandwidth = 403.576861549528 MB/s 412s *** Disk read bandwidth = 806.872450511743 MB/s 412s *** Minimum energy = -109.151043410436 412s *** Maximum discarded weight = 0 412s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 412s ****************************************************************** 412s *** Information on completed instruction 0: 412s *** The reduced virtual dimension DSU(2) = 500 412s *** The total number of reduced MPS variables = 42088 412s *** Minimum energy encountered during all instructions = -109.151043410436 412s *** Minimum energy encountered during the last sweep = -109.151043410436 412s *** Maximum discarded weight during the last sweep = 0 412s ****************************************************************** 412s Stats: nIt(DAVIDSON) = 6 412s Energy at sites (10, 11) is -109.151043410438 412s Stats: nIt(DAVIDSON) = 8 412s Energy at sites (9, 10) is -109.15104341044 412s Stats: nIt(DAVIDSON) = 9 412s Energy at sites (8, 9) is -109.151043410441 412s Stats: nIt(DAVIDSON) = 11 412s Energy at sites (7, 8) is -109.151043410442 413s Stats: nIt(DAVIDSON) = 15 413s Energy at sites (6, 7) is -109.151043410444 416s Stats: nIt(DAVIDSON) = 14 416s Energy at sites (5, 6) is -109.151043410446 418s Stats: nIt(DAVIDSON) = 8 418s Energy at sites (4, 5) is -109.151043410446 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (3, 4) is -109.151043410447 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (2, 3) is -109.151043410446 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (1, 2) is -109.151043410446 418s ****************************************************************** 418s *** Information on left sweep 0 of instruction 1: 418s *** Elapsed wall time = 5.754619 seconds 418s *** |--> S.join = 0.004175 seconds 418s *** |--> S.solve = 5.354294 seconds 418s *** |--> S.split = 0.014473 seconds 418s *** |--> Tensor update = 0.380953 seconds 418s *** |--> create = 0.050487 seconds 418s *** |--> destroy = 0.003729 seconds 418s *** |--> disk write = 0.046383 seconds 418s *** |--> disk read = 0.023649 seconds 418s *** |--> calc = 0.256575 seconds 418s *** Disk write bandwidth = 408.663682974837 MB/s 418s *** Disk read bandwidth = 801.641636910189 MB/s 418s *** Minimum energy = -109.151043410447 418s *** Maximum discarded weight = 0 418s ****************************************************************** 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (0, 1) is -109.151043410446 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (1, 2) is -109.151043410446 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (2, 3) is -109.151043410447 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (3, 4) is -109.151043410447 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (4, 5) is -109.151043410446 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (5, 6) is -109.151043410447 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (6, 7) is -109.151043410446 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (7, 8) is -109.151043410447 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (8, 9) is -109.151043410446 419s Stats: nIt(DAVIDSON) = 1 419s Energy at sites (9, 10) is -109.151043410446 419s ****************************************************************** 419s *** Information on right sweep 0 of instruction 1: 419s *** Elapsed wall time = 0.903339 seconds 419s *** |--> S.join = 0.003395 seconds 419s *** |--> S.solve = 0.530625 seconds 419s *** |--> S.split = 0.014085 seconds 419s *** |--> Tensor update = 0.354148 seconds 419s *** |--> create = 0.051583 seconds 419s *** |--> destroy = 0.003419 seconds 419s *** |--> disk write = 0.044337 seconds 419s *** |--> disk read = 0.022602 seconds 419s *** |--> calc = 0.232111 seconds 419s *** Disk write bandwidth = 427.589216033766 MB/s 419s *** Disk read bandwidth = 838.644704336867 MB/s 419s *** Minimum energy = -109.151043410447 419s *** Maximum discarded weight = 0 419s *** Energy difference with respect to previous leftright sweep = 1.02318153949454e-11 419s ****************************************************************** 419s *** Information on completed instruction 1: 419s *** The reduced virtual dimension DSU(2) = 1000 419s *** The total number of reduced MPS variables = 42088 419s *** Minimum energy encountered during all instructions = -109.151043410447 419s *** Minimum energy encountered during the last sweep = -109.151043410447 419s *** Maximum discarded weight during the last sweep = 0 419s ****************************************************************** 419s ******************************************** 419s *** 2-RDM and Correlations calculation *** 419s ******************************************** 420s N(N-1) = 90 420s Double trace of DMRG 2-RDM = 90 420s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 420s NOON of irrep Ag = [ 1.98870993934605 , 1.97535639881516 , 0.00984658522998526 , 0.00471479202189156 ]. 420s NOON of irrep B2g = [ 0.0697523373957523 ]. 420s NOON of irrep B3g = [ 0.0697523373952644 ]. 420s NOON of irrep B1u = [ 1.97775815302062 , 0.0233194557794551 , 0.00720915368195346 , 0.00159949148613966 ]. 420s NOON of irrep B2u = [ 1.93599067791415 ]. 420s NOON of irrep B3u = [ 1.93599067791359 ]. 420s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465253024266 , 1.338751355866 , 1.37978878290173 , 1.20422722541544 , 0.25135955285905 , 0.251359552857941 , 1.04224606522734 , 1.36623478653413 , 1.27403575323482 , 0.225831231569394 , 0.240070983622425 , 0.240070983623727 ]. 420s Idistance(0) = 8.93659280585044 420s Idistance(1) = 11.6738882285447 420s Idistance(2) = 19.8479652456219 420s *************************************************** 420s *** Timing information 2-RDM and Correlations *** 420s *************************************************** 420s *** Elapsed wall time = 1.103232 seconds 420s *** |--> MPS gauge change = 0.007039 seconds 420s *** |--> Diagram calc = 0.251595 seconds 420s *** |--> Tensor update = 0.842322 seconds 420s *** |--> create = 0.111108 seconds 420s *** |--> destroy = 0.01021 seconds 420s *** |--> disk write = 0.093631 seconds 420s *** |--> disk read = 0.052438 seconds 420s *** |--> calc = 0.574539 seconds 420s *** Disk write bandwidth = 405.17527253135 MB/s 420s *** Disk read bandwidth = 723.463250741501 MB/s 420s *************************************************** 420s Info on DMRG::operators rm call to system: 0 420s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352547342355 420s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 420s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967946051 420s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 420s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 8.52757018936359e-14 420s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46250540475565 -0.462505404755651 420s 420s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 420s Copyright (C) 2013-2021 Sebastian Wouters 420s 420s This program is free software; you can redistribute it and/or modify 420s it under the terms of the GNU General Public License as published by 420s the Free Software Foundation; either version 2 of the License, or 420s (at your option) any later version. 420s 420s This program is distributed in the hope that it will be useful, 420s but WITHOUT ANY WARRANTY; without even the implied warranty of 420s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 420s GNU General Public License for more details. 420s 420s You should have received a copy of the GNU General Public License along 420s with this program; if not, write to the Free Software Foundation, Inc., 420s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 420s 420s Stats: nIt(DAVIDSON) = 8 420s Energy at sites (10, 11) is -101.746952050526 420s Stats: nIt(DAVIDSON) = 10 420s Energy at sites (9, 10) is -102.092827605674 420s Stats: nIt(DAVIDSON) = 17 420s Energy at sites (8, 9) is -103.425151462428 421s Stats: nIt(DAVIDSON) = 17 421s Energy at sites (7, 8) is -104.749488148412 422s Stats: nIt(DAVIDSON) = 28 422s Energy at sites (6, 7) is -107.600417748831 431s Stats: nIt(DAVIDSON) = 40 431s Energy at sites (5, 6) is -109.151036032165 433s Stats: nIt(DAVIDSON) = 11 433s Energy at sites (4, 5) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (3, 4) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (2, 3) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (1, 2) is -109.151043507913 433s ****************************************************************** 433s *** Information on left sweep 0 of instruction 0: 433s *** Elapsed wall time = 12.721635 seconds 433s *** |--> S.join = 0.004002 seconds 433s *** |--> S.solve = 12.321762 seconds 433s *** |--> S.split = 0.014837 seconds 433s *** |--> Tensor update = 0.379777 seconds 433s *** |--> create = 0.050321 seconds 433s *** |--> destroy = 0.003561 seconds 433s *** |--> disk write = 0.045489 seconds 433s *** |--> disk read = 0.022409 seconds 433s *** |--> calc = 0.257933 seconds 433s *** Disk write bandwidth = 416.695192407436 MB/s 433s *** Disk read bandwidth = 846.000404805617 MB/s 433s *** Minimum energy = -109.151043507914 433s *** Maximum discarded weight = 0 433s ****************************************************************** 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (0, 1) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (1, 2) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (2, 3) is -109.151043507914 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (3, 4) is -109.151043507913 433s Stats: nIt(DAVIDSON) = 1 433s Energy at sites (4, 5) is -109.151043507914 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (5, 6) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (6, 7) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (7, 8) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (8, 9) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (9, 10) is -109.151043507913 434s ****************************************************************** 434s *** Information on right sweep 0 of instruction 0: 434s *** Elapsed wall time = 0.936185 seconds 434s *** |--> S.join = 0.003842 seconds 434s *** |--> S.solve = 0.553933 seconds 434s *** |--> S.split = 0.01492 seconds 434s *** |--> Tensor update = 0.362312 seconds 434s *** |--> create = 0.051228 seconds 434s *** |--> destroy = 0.004174 seconds 434s *** |--> disk write = 0.047061 seconds 434s *** |--> disk read = 0.025269 seconds 434s *** |--> calc = 0.234506 seconds 434s *** Disk write bandwidth = 402.839358944541 MB/s 434s *** Disk read bandwidth = 750.130500115631 MB/s 434s *** Minimum energy = -109.151043507914 434s *** Maximum discarded weight = 0 434s *** Energy difference with respect to previous leftright sweep = 109.151043507913 434s ****************************************************************** 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (10, 11) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (9, 10) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (8, 9) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (7, 8) is -109.151043507914 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (6, 7) is -109.151043507913 434s Stats: nIt(DAVIDSON) = 1 434s Energy at sites (5, 6) is -109.151043507914 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (4, 5) is -109.151043507914 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (3, 4) is -109.151043507913 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (2, 3) is -109.151043507914 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (1, 2) is -109.151043507913 435s ****************************************************************** 435s *** Information on left sweep 1 of instruction 0: 435s *** Elapsed wall time = 0.924904 seconds 435s *** |--> S.join = 0.003435 seconds 435s *** |--> S.solve = 0.527118 seconds 435s *** |--> S.split = 0.014498 seconds 435s *** |--> Tensor update = 0.379196 seconds 435s *** |--> create = 0.050499 seconds 435s *** |--> destroy = 0.003676 seconds 435s *** |--> disk write = 0.045743 seconds 435s *** |--> disk read = 0.023163 seconds 435s *** |--> calc = 0.256051 seconds 435s *** Disk write bandwidth = 414.38138310609 MB/s 435s *** Disk read bandwidth = 818.461471799381 MB/s 435s *** Minimum energy = -109.151043507914 435s *** Maximum discarded weight = 0 435s ****************************************************************** 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (0, 1) is -109.151043507913 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (1, 2) is -109.151043507913 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (2, 3) is -109.151043507914 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (3, 4) is -109.151043507913 435s Stats: nIt(DAVIDSON) = 1 435s Energy at sites (4, 5) is -109.151043507914 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (5, 6) is -109.151043507914 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (6, 7) is -109.151043507913 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (7, 8) is -109.151043507913 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (8, 9) is -109.151043507913 436s Stats: nIt(DAVIDSON) = 1 436s Energy at sites (9, 10) is -109.151043507913 436s ****************************************************************** 436s *** Information on right sweep 1 of instruction 0: 436s *** Elapsed wall time = 0.927285 seconds 436s *** |--> S.join = 0.003784 seconds 436s *** |--> S.solve = 0.548661 seconds 436s *** |--> S.split = 0.014674 seconds 436s *** |--> Tensor update = 0.359424 seconds 436s *** |--> create = 0.051566 seconds 436s *** |--> destroy = 0.003972 seconds 436s *** |--> disk write = 0.046152 seconds 436s *** |--> disk read = 0.023843 seconds 436s *** |--> calc = 0.233812 seconds 436s *** Disk write bandwidth = 410.773597488496 MB/s 436s *** Disk read bandwidth = 794.994237613634 MB/s 436s *** Minimum energy = -109.151043507914 436s *** Maximum discarded weight = 0 436s *** Energy difference with respect to previous leftright sweep = 0 436s ****************************************************************** 436s *** Information on completed instruction 0: 436s *** The reduced virtual dimension DSU(2) = 500 436s *** The total number of reduced MPS variables = 42088 436s *** Minimum energy encountered during all instructions = -109.151043507914 436s *** Minimum energy encountered during the last sweep = -109.151043507914 436s *** Maximum discarded weight during the last sweep = 0 436s ****************************************************************** 436s Stats: nIt(DAVIDSON) = 6 436s Energy at sites (10, 11) is -109.151043507916 436s Stats: nIt(DAVIDSON) = 8 436s Energy at sites (9, 10) is -109.151043507919 436s Stats: nIt(DAVIDSON) = 9 436s Energy at sites (8, 9) is -109.15104350792 436s Stats: nIt(DAVIDSON) = 11 436s Energy at sites (7, 8) is -109.151043507921 437s Stats: nIt(DAVIDSON) = 15 437s Energy at sites (6, 7) is -109.151043507923 440s Stats: nIt(DAVIDSON) = 15 440s Energy at sites (5, 6) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 9 442s Energy at sites (4, 5) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (3, 4) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (2, 3) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (1, 2) is -109.151043507927 442s ****************************************************************** 442s *** Information on left sweep 0 of instruction 1: 442s *** Elapsed wall time = 6.189991 seconds 442s *** |--> S.join = 0.003998 seconds 442s *** |--> S.solve = 5.785824 seconds 442s *** |--> S.split = 0.014774 seconds 442s *** |--> Tensor update = 0.384577 seconds 442s *** |--> create = 0.051577 seconds 442s *** |--> destroy = 0.003901 seconds 442s *** |--> disk write = 0.048483 seconds 442s *** |--> disk read = 0.02374 seconds 442s *** |--> calc = 0.256797 seconds 442s *** Disk write bandwidth = 390.962762358391 MB/s 442s *** Disk read bandwidth = 798.568789860533 MB/s 442s *** Minimum energy = -109.151043507927 442s *** Maximum discarded weight = 0 442s ****************************************************************** 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (0, 1) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (1, 2) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (2, 3) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (3, 4) is -109.151043507927 442s Stats: nIt(DAVIDSON) = 1 442s Energy at sites (4, 5) is -109.151043507927 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (5, 6) is -109.151043507927 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (6, 7) is -109.151043507927 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (7, 8) is -109.151043507927 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (8, 9) is -109.151043507927 443s Stats: nIt(DAVIDSON) = 1 443s Energy at sites (9, 10) is -109.151043507927 443s ****************************************************************** 443s *** Information on right sweep 0 of instruction 1: 443s *** Elapsed wall time = 0.937388 seconds 443s *** |--> S.join = 0.003926 seconds 443s *** |--> S.solve = 0.544827 seconds 443s *** |--> S.split = 0.015666 seconds 443s *** |--> Tensor update = 0.372135 seconds 443s *** |--> create = 0.060613 seconds 443s *** |--> destroy = 0.00357 seconds 443s *** |--> disk write = 0.046551 seconds 443s *** |--> disk read = 0.025769 seconds 443s *** |--> calc = 0.235525 seconds 443s *** Disk write bandwidth = 407.252756574275 MB/s 443s *** Disk read bandwidth = 735.575598875466 MB/s 443s *** Minimum energy = -109.151043507927 443s *** Maximum discarded weight = 0 443s *** Energy difference with respect to previous leftright sweep = 1.34576794152963e-11 443s ****************************************************************** 443s *** Information on completed instruction 1: 443s *** The reduced virtual dimension DSU(2) = 1000 443s *** The total number of reduced MPS variables = 42088 443s *** Minimum energy encountered during all instructions = -109.151043507927 443s *** Minimum energy encountered during the last sweep = -109.151043507927 443s *** Maximum discarded weight during the last sweep = 0 443s ****************************************************************** 443s ******************************************** 443s *** 2-RDM and Correlations calculation *** 443s ******************************************** 444s N(N-1) = 90 444s Double trace of DMRG 2-RDM = 90 444s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507927 444s NOON of irrep Ag = [ 1.98871065881914 , 1.97536184595966 , 0.00984594628832248 , 0.00470488709787394 ]. 444s NOON of irrep B2g = [ 0.0697521716083683 ]. 444s NOON of irrep B3g = [ 0.0697521716080268 ]. 444s NOON of irrep B1u = [ 1.97776167373679 , 0.0233210564457029 , 0.00720720285005708 , 0.00159952849489214 ]. 444s NOON of irrep B2u = [ 1.93599142854595 ]. 444s NOON of irrep B3u = [ 1.93599142854521 ]. 444s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463431695496 , 1.33874673558723 , 1.37978704887708 , 1.20421783859403 , 0.251356538132235 , 0.25135653813219 , 1.0422302669456 , 1.36623615105346 , 1.27404267419028 , 0.225830072588214 , 0.240066873638802 , 0.240066873639681 ]. 444s Idistance(0) = 8.93660104705088 444s Idistance(1) = 11.6738906587999 444s Idistance(2) = 19.8477360223033 444s *************************************************** 444s *** Timing information 2-RDM and Correlations *** 444s *************************************************** 444s *** Elapsed wall time = 1.114172 seconds 444s *** |--> MPS gauge change = 0.007694 seconds 444s *** |--> Diagram calc = 0.254894 seconds 444s *** |--> Tensor update = 0.849026 seconds 444s *** |--> create = 0.111137 seconds 444s *** |--> destroy = 0.010556 seconds 444s *** |--> disk write = 0.095285 seconds 444s *** |--> disk read = 0.052532 seconds 444s *** |--> calc = 0.579199 seconds 444s *** Disk write bandwidth = 398.142057431734 MB/s 444s *** Disk read bandwidth = 722.168696078254 MB/s 444s *************************************************** 444s Info on DMRG::operators rm call to system: 0 444s DMRGSCF::construct_gradient : Norm of the gradient = 7.48846818272978e-06 444s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 444s DMRGSCF::augmentedHessianNR : Norm of the update = 6.71073619370682e-05 444s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 444s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.78135052933515e-13 444s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15648601052665 -0.219355972503912 0.0628699619772631 444s 444s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 444s Copyright (C) 2013-2021 Sebastian Wouters 444s 444s This program is free software; you can redistribute it and/or modify 444s it under the terms of the GNU General Public License as published by 444s the Free Software Foundation; either version 2 of the License, or 444s (at your option) any later version. 444s 444s This program is distributed in the hope that it will be useful, 444s but WITHOUT ANY WARRANTY; without even the implied warranty of 444s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 444s GNU General Public License for more details. 444s 444s You should have received a copy of the GNU General Public License along 444s with this program; if not, write to the Free Software Foundation, Inc., 444s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 444s 444s Stats: nIt(DAVIDSON) = 8 444s Energy at sites (10, 11) is -101.643002344426 445s Stats: nIt(DAVIDSON) = 10 445s Energy at sites (9, 10) is -102.40728006948 445s Stats: nIt(DAVIDSON) = 19 445s Energy at sites (8, 9) is -103.396192828357 445s Stats: nIt(DAVIDSON) = 18 445s Energy at sites (7, 8) is -104.976704706286 446s Stats: nIt(DAVIDSON) = 28 446s Energy at sites (6, 7) is -107.629345848667 454s Stats: nIt(DAVIDSON) = 38 454s Energy at sites (5, 6) is -109.151037472138 456s Stats: nIt(DAVIDSON) = 10 456s Energy at sites (4, 5) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (3, 4) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (2, 3) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (1, 2) is -109.151043507999 457s ****************************************************************** 457s *** Information on left sweep 0 of instruction 0: 457s *** Elapsed wall time = 12.127189 seconds 457s *** |--> S.join = 0.003717 seconds 457s *** |--> S.solve = 11.73065 seconds 457s *** |--> S.split = 0.014696 seconds 457s *** |--> Tensor update = 0.377369 seconds 457s *** |--> create = 0.05023 seconds 457s *** |--> destroy = 0.003491 seconds 457s *** |--> disk write = 0.043653 seconds 457s *** |--> disk read = 0.022101 seconds 457s *** |--> calc = 0.257832 seconds 457s *** Disk write bandwidth = 434.220960928731 MB/s 457s *** Disk read bandwidth = 857.790284208364 MB/s 457s *** Minimum energy = -109.151043507999 457s *** Maximum discarded weight = 0 457s ****************************************************************** 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (0, 1) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (1, 2) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (2, 3) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (3, 4) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (4, 5) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (5, 6) is -109.151043507999 457s Stats: nIt(DAVIDSON) = 1 457s Energy at sites (6, 7) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (7, 8) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (8, 9) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (9, 10) is -109.151043507999 458s ****************************************************************** 458s *** Information on right sweep 0 of instruction 0: 458s *** Elapsed wall time = 0.923393 seconds 458s *** |--> S.join = 0.003857 seconds 458s *** |--> S.solve = 0.546698 seconds 458s *** |--> S.split = 0.014739 seconds 458s *** |--> Tensor update = 0.357382 seconds 458s *** |--> create = 0.051702 seconds 458s *** |--> destroy = 0.003558 seconds 458s *** |--> disk write = 0.04438 seconds 458s *** |--> disk read = 0.022932 seconds 458s *** |--> calc = 0.234731 seconds 458s *** Disk write bandwidth = 427.17492274198 MB/s 458s *** Disk read bandwidth = 826.576295457085 MB/s 458s *** Minimum energy = -109.151043507999 458s *** Maximum discarded weight = 0 458s *** Energy difference with respect to previous leftright sweep = 109.151043507999 458s ****************************************************************** 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (10, 11) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (9, 10) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (8, 9) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (7, 8) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (6, 7) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (5, 6) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (4, 5) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (3, 4) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (2, 3) is -109.151043507999 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (1, 2) is -109.151043507999 458s ****************************************************************** 458s *** Information on left sweep 1 of instruction 0: 458s *** Elapsed wall time = 0.955354 seconds 458s *** |--> S.join = 0.00396 seconds 458s *** |--> S.solve = 0.547912 seconds 458s *** |--> S.split = 0.015105 seconds 458s *** |--> Tensor update = 0.387272 seconds 458s *** |--> create = 0.051182 seconds 458s *** |--> destroy = 0.003939 seconds 458s *** |--> disk write = 0.047526 seconds 458s *** |--> disk read = 0.023913 seconds 458s *** |--> calc = 0.260643 seconds 458s *** Disk write bandwidth = 398.835323978914 MB/s 458s *** Disk read bandwidth = 792.791497147537 MB/s 458s *** Minimum energy = -109.151043507999 458s *** Maximum discarded weight = 0 458s ****************************************************************** 458s Stats: nIt(DAVIDSON) = 1 458s Energy at sites (0, 1) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (1, 2) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (2, 3) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (3, 4) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (4, 5) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (5, 6) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (6, 7) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (7, 8) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (8, 9) is -109.151043507999 459s Stats: nIt(DAVIDSON) = 1 459s Energy at sites (9, 10) is -109.151043507999 459s ****************************************************************** 459s *** Information on right sweep 1 of instruction 0: 459s *** Elapsed wall time = 0.935347 seconds 459s *** |--> S.join = 0.004112 seconds 459s *** |--> S.solve = 0.555143 seconds 459s *** |--> S.split = 0.015246 seconds 459s *** |--> Tensor update = 0.360369 seconds 459s *** |--> create = 0.051298 seconds 459s *** |--> destroy = 0.003949 seconds 459s *** |--> disk write = 0.046181 seconds 459s *** |--> disk read = 0.024415 seconds 459s *** |--> calc = 0.234454 seconds 459s *** Disk write bandwidth = 410.515646505902 MB/s 459s *** Disk read bandwidth = 776.368937432803 MB/s 459s *** Minimum energy = -109.151043507999 459s *** Maximum discarded weight = 0 459s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 459s ****************************************************************** 459s *** Information on completed instruction 0: 459s *** The reduced virtual dimension DSU(2) = 500 459s *** The total number of reduced MPS variables = 42088 459s *** Minimum energy encountered during all instructions = -109.151043507999 459s *** Minimum energy encountered during the last sweep = -109.151043507999 459s *** Maximum discarded weight during the last sweep = 0 459s ****************************************************************** 459s Stats: nIt(DAVIDSON) = 6 459s Energy at sites (10, 11) is -109.151043508003 459s Stats: nIt(DAVIDSON) = 9 459s Energy at sites (9, 10) is -109.15104350801 459s Stats: nIt(DAVIDSON) = 9 459s Energy at sites (8, 9) is -109.151043508011 460s Stats: nIt(DAVIDSON) = 10 460s Energy at sites (7, 8) is -109.151043508012 460s Stats: nIt(DAVIDSON) = 15 460s Energy at sites (6, 7) is -109.151043508015 464s Stats: nIt(DAVIDSON) = 15 464s Energy at sites (5, 6) is -109.15104350802 465s Stats: nIt(DAVIDSON) = 9 465s Energy at sites (4, 5) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (3, 4) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (2, 3) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (1, 2) is -109.15104350802 466s ****************************************************************** 466s *** Information on left sweep 0 of instruction 1: 466s *** Elapsed wall time = 6.268248 seconds 466s *** |--> S.join = 0.003861 seconds 466s *** |--> S.solve = 5.863224 seconds 466s *** |--> S.split = 0.0154 seconds 466s *** |--> Tensor update = 0.385071 seconds 466s *** |--> create = 0.050502 seconds 466s *** |--> destroy = 0.0041 seconds 466s *** |--> disk write = 0.04721 seconds 466s *** |--> disk read = 0.022983 seconds 466s *** |--> calc = 0.260202 seconds 466s *** Disk write bandwidth = 401.504927079472 MB/s 466s *** Disk read bandwidth = 824.871560339776 MB/s 466s *** Minimum energy = -109.15104350802 466s *** Maximum discarded weight = 0 466s ****************************************************************** 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (0, 1) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (1, 2) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (2, 3) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (3, 4) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (4, 5) is -109.15104350802 466s Stats: nIt(DAVIDSON) = 1 466s Energy at sites (5, 6) is -109.15104350802 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (6, 7) is -109.15104350802 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (7, 8) is -109.15104350802 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (8, 9) is -109.15104350802 467s Stats: nIt(DAVIDSON) = 1 467s Energy at sites (9, 10) is -109.15104350802 467s ****************************************************************** 467s *** Information on right sweep 0 of instruction 1: 467s *** Elapsed wall time = 0.930642 seconds 467s *** |--> S.join = 0.003933 seconds 467s *** |--> S.solve = 0.54904 seconds 467s *** |--> S.split = 0.014896 seconds 467s *** |--> Tensor update = 0.361938 seconds 467s *** |--> create = 0.051177 seconds 467s *** |--> destroy = 0.004203 seconds 467s *** |--> disk write = 0.04677 seconds 467s *** |--> disk read = 0.026541 seconds 467s *** |--> calc = 0.233178 seconds 467s *** Disk write bandwidth = 405.345800113087 MB/s 467s *** Disk read bandwidth = 714.179857858478 MB/s 467s *** Minimum energy = -109.15104350802 467s *** Maximum discarded weight = 0 467s *** Energy difference with respect to previous leftright sweep = 2.14299689105246e-11 467s ****************************************************************** 467s *** Information on completed instruction 1: 467s *** The reduced virtual dimension DSU(2) = 1000 467s *** The total number of reduced MPS variables = 42088 467s *** Minimum energy encountered during all instructions = -109.15104350802 467s *** Minimum energy encountered during the last sweep = -109.15104350802 467s *** Maximum discarded weight during the last sweep = 0 467s ****************************************************************** 467s ******************************************** 467s *** 2-RDM and Correlations calculation *** 467s ******************************************** 467s N(N-1) = 90 467s Double trace of DMRG 2-RDM = 90 467s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 467s NOON of irrep Ag = [ 1.98871063353103 , 1.97536197391748 , 0.00984591824789022 , 0.00470461507315267 ]. 467s NOON of irrep B2g = [ 0.0697523245786252 ]. 467s NOON of irrep B3g = [ 0.0697523245801063 ]. 467s NOON of irrep B1u = [ 1.97776169871455 , 0.0233211318898239 , 0.00720716925514594 , 0.00159956954354079 ]. 467s NOON of irrep B2u = [ 1.93599132033361 ]. 467s NOON of irrep B3u = [ 1.93599132033506 ]. 468s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746335485501 , 1.338746594075 , 1.3797870368663 , 1.20421753534121 , 0.251356882317444 , 0.251356882320095 , 1.04222966540433 , 1.36623614106017 , 1.2740430702869 , 0.225830080901556 , 0.240067138387026 , 0.24006713838433 ]. 468s Idistance(0) = 8.93660095466727 468s Idistance(1) = 11.673890632064 468s Idistance(2) = 19.8477321699715 468s *************************************************** 468s *** Timing information 2-RDM and Correlations *** 468s *************************************************** 468s *** Elapsed wall time = 1.139055 seconds 468s *** |--> MPS gauge change = 0.007726 seconds 468s *** |--> Diagram calc = 0.26033 seconds 468s *** |--> Tensor update = 0.868307 seconds 468s *** |--> create = 0.11373 seconds 468s *** |--> destroy = 0.01213 seconds 468s *** |--> disk write = 0.099788 seconds 468s *** |--> disk read = 0.062711 seconds 468s *** |--> calc = 0.579522 seconds 468s *** Disk write bandwidth = 380.175631763166 MB/s 468s *** Disk read bandwidth = 604.949146758668 MB/s 468s *************************************************** 468s Info on DMRG::operators rm call to system: 0 468s DMRGSCF::construct_gradient : Norm of the gradient = 4.65063244170755e-07 468s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 468s DMRGSCF::augmentedHessianNR : Norm of the update = 7.26492451735789e-07 468s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 468s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.11644099051236e-13 468s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.03448623406955 -0.0386890751454229 0.00583857637430662 -0.00163573529843151 468s 468s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 468s Copyright (C) 2013-2021 Sebastian Wouters 468s 468s This program is free software; you can redistribute it and/or modify 468s it under the terms of the GNU General Public License as published by 468s the Free Software Foundation; either version 2 of the License, or 468s (at your option) any later version. 468s 468s This program is distributed in the hope that it will be useful, 468s but WITHOUT ANY WARRANTY; without even the implied warranty of 468s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 468s GNU General Public License for more details. 468s 468s You should have received a copy of the GNU General Public License along 468s with this program; if not, write to the Free Software Foundation, Inc., 468s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 468s 468s Stats: nIt(DAVIDSON) = 8 468s Energy at sites (10, 11) is -101.860466937057 468s Stats: nIt(DAVIDSON) = 11 468s Energy at sites (9, 10) is -102.318352765674 468s Stats: nIt(DAVIDSON) = 19 468s Energy at sites (8, 9) is -103.193111829395 468s Stats: nIt(DAVIDSON) = 21 468s Energy at sites (7, 8) is -105.029353203126 470s Stats: nIt(DAVIDSON) = 27 470s Energy at sites (6, 7) is -107.765008046975 478s Stats: nIt(DAVIDSON) = 36 478s Energy at sites (5, 6) is -109.151037649685 480s Stats: nIt(DAVIDSON) = 10 480s Energy at sites (4, 5) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (3, 4) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (2, 3) is -109.151043507996 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (1, 2) is -109.151043507997 480s ****************************************************************** 480s *** Information on left sweep 0 of instruction 0: 480s *** Elapsed wall time = 11.82933 seconds 480s *** |--> S.join = 0.004104 seconds 480s *** |--> S.solve = 11.419888 seconds 480s *** |--> S.split = 0.016258 seconds 480s *** |--> Tensor update = 0.388385 seconds 480s *** |--> create = 0.051151 seconds 480s *** |--> destroy = 0.00404 seconds 480s *** |--> disk write = 0.044654 seconds 480s *** |--> disk read = 0.023995 seconds 480s *** |--> calc = 0.264475 seconds 480s *** Disk write bandwidth = 424.48711442249 MB/s 480s *** Disk read bandwidth = 790.082228434635 MB/s 480s *** Minimum energy = -109.151043507997 480s *** Maximum discarded weight = 0 480s ****************************************************************** 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (0, 1) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (1, 2) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (2, 3) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (3, 4) is -109.151043507997 480s Stats: nIt(DAVIDSON) = 1 480s Energy at sites (4, 5) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (8, 9) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (9, 10) is -109.151043507997 481s ****************************************************************** 481s *** Information on right sweep 0 of instruction 0: 481s *** Elapsed wall time = 0.920563 seconds 481s *** |--> S.join = 0.003726 seconds 481s *** |--> S.solve = 0.543675 seconds 481s *** |--> S.split = 0.015373 seconds 481s *** |--> Tensor update = 0.356864 seconds 481s *** |--> create = 0.050779 seconds 481s *** |--> destroy = 0.003787 seconds 481s *** |--> disk write = 0.045019 seconds 481s *** |--> disk read = 0.02309 seconds 481s *** |--> calc = 0.234115 seconds 481s *** Disk write bandwidth = 421.111598909106 MB/s 481s *** Disk read bandwidth = 820.920208203632 MB/s 481s *** Minimum energy = -109.151043507997 481s *** Maximum discarded weight = 0 481s *** Energy difference with respect to previous leftright sweep = 109.151043507997 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (10, 11) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (9, 10) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (8, 9) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -109.151043507997 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -109.151043507996 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (4, 5) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -109.151043507997 482s ****************************************************************** 482s *** Information on left sweep 1 of instruction 0: 482s *** Elapsed wall time = 0.94591 seconds 482s *** |--> S.join = 0.003808 seconds 482s *** |--> S.solve = 0.541136 seconds 482s *** |--> S.split = 0.015 seconds 482s *** |--> Tensor update = 0.385035 seconds 482s *** |--> create = 0.050463 seconds 482s *** |--> destroy = 0.003724 seconds 482s *** |--> disk write = 0.045717 seconds 482s *** |--> disk read = 0.022868 seconds 482s *** |--> calc = 0.26219 seconds 482s *** Disk write bandwidth = 414.617048525097 MB/s 482s *** Disk read bandwidth = 829.019724999522 MB/s 482s *** Minimum energy = -109.151043507997 482s *** Maximum discarded weight = 0 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (0, 1) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (4, 5) is -109.151043507997 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -109.151043507996 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (6, 7) is -109.151043507997 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (7, 8) is -109.151043507997 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (8, 9) is -109.151043507997 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (9, 10) is -109.151043507997 483s ****************************************************************** 483s *** Information on right sweep 1 of instruction 0: 483s *** Elapsed wall time = 0.926381 seconds 483s *** |--> S.join = 0.003762 seconds 483s *** |--> S.solve = 0.548115 seconds 483s *** |--> S.split = 0.014642 seconds 483s *** |--> Tensor update = 0.358915 seconds 483s *** |--> create = 0.051127 seconds 483s *** |--> destroy = 0.003948 seconds 483s *** |--> disk write = 0.045728 seconds 483s *** |--> disk read = 0.025009 seconds 483s *** |--> calc = 0.233024 seconds 483s *** Disk write bandwidth = 414.582379970457 MB/s 483s *** Disk read bandwidth = 757.929049838933 MB/s 483s *** Minimum energy = -109.151043507997 483s *** Maximum discarded weight = 0 483s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 483s ****************************************************************** 483s *** Information on completed instruction 0: 483s *** The reduced virtual dimension DSU(2) = 500 483s *** The total number of reduced MPS variables = 42088 483s *** Minimum energy encountered during all instructions = -109.151043507997 483s *** Minimum energy encountered during the last sweep = -109.151043507997 483s *** Maximum discarded weight during the last sweep = 0 483s ****************************************************************** 483s Stats: nIt(DAVIDSON) = 6 483s Energy at sites (10, 11) is -109.151043508002 483s Stats: nIt(DAVIDSON) = 9 483s Energy at sites (9, 10) is -109.15104350801 483s Stats: nIt(DAVIDSON) = 9 483s Energy at sites (8, 9) is -109.151043508011 483s Stats: nIt(DAVIDSON) = 10 483s Energy at sites (7, 8) is -109.151043508012 484s Stats: nIt(DAVIDSON) = 15 484s Energy at sites (6, 7) is -109.151043508015 487s Stats: nIt(DAVIDSON) = 16 487s Energy at sites (5, 6) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 9 489s Energy at sites (4, 5) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (3, 4) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (2, 3) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (1, 2) is -109.15104350802 489s ****************************************************************** 489s *** Information on left sweep 0 of instruction 1: 489s *** Elapsed wall time = 6.341794 seconds 489s *** |--> S.join = 0.003797 seconds 489s *** |--> S.solve = 5.940386 seconds 489s *** |--> S.split = 0.014856 seconds 489s *** |--> Tensor update = 0.381919 seconds 489s *** |--> create = 0.051047 seconds 489s *** |--> destroy = 0.003681 seconds 489s *** |--> disk write = 0.046375 seconds 489s *** |--> disk read = 0.022916 seconds 489s *** |--> calc = 0.257824 seconds 489s *** Disk write bandwidth = 408.734180213949 MB/s 489s *** Disk read bandwidth = 827.283254987304 MB/s 489s *** Minimum energy = -109.15104350802 489s *** Maximum discarded weight = 0 489s ****************************************************************** 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (0, 1) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (1, 2) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (2, 3) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s Energy at sites (3, 4) is -109.15104350802 489s Stats: nIt(DAVIDSON) = 1 489s 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 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (7, 8) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (8, 9) is -109.15104350802 490s Stats: nIt(DAVIDSON) = 1 490s Energy at sites (9, 10) is -109.15104350802 490s ****************************************************************** 490s *** Information on right sweep 0 of instruction 1: 490s *** Elapsed wall time = 0.922418 seconds 490s *** |--> S.join = 0.003921 seconds 490s *** |--> S.solve = 0.546949 seconds 490s *** |--> S.split = 0.014747 seconds 490s *** |--> Tensor update = 0.356151 seconds 490s *** |--> create = 0.050704 seconds 490s *** |--> destroy = 0.003707 seconds 490s *** |--> disk write = 0.044368 seconds 490s *** |--> disk read = 0.024012 seconds 490s *** |--> calc = 0.233262 seconds 490s *** Disk write bandwidth = 427.290458692956 MB/s 490s *** Disk read bandwidth = 789.398950833828 MB/s 490s *** Minimum energy = -109.15104350802 490s *** Maximum discarded weight = 0 490s *** Energy difference with respect to previous leftright sweep = 2.34052777159377e-11 490s ****************************************************************** 490s *** Information on completed instruction 1: 490s *** The reduced virtual dimension DSU(2) = 1000 490s *** The total number of reduced MPS variables = 42088 490s *** Minimum energy encountered during all instructions = -109.15104350802 490s *** Minimum energy encountered during the last sweep = -109.15104350802 490s *** Maximum discarded weight during the last sweep = 0 490s ****************************************************************** 490s ******************************************** 490s *** 2-RDM and Correlations calculation *** 490s ******************************************** 491s N(N-1) = 90 491s Double trace of DMRG 2-RDM = 89.9999999999999 491s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 491s NOON of irrep Ag = [ 1.98871063371991 , 1.97536197527732 , 0.00984591697188242 , 0.00470461413460628 ]. 491s NOON of irrep B2g = [ 0.0697523322200042 ]. 491s NOON of irrep B3g = [ 0.069752332219459 ]. 491s NOON of irrep B1u = [ 1.9777616957033 , 0.0233211324910032 , 0.00720716802551548 , 0.00159956992363229 ]. 491s NOON of irrep B2u = [ 1.93599131465692 ]. 491s NOON of irrep B3u = [ 1.93599131465644 ]. 491s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352544626 , 1.33874659962658 , 1.37978703878108 , 1.20421751509028 , 0.251356901229205 , 0.251356901228156 , 1.04222964473319 , 1.36623613928773 , 1.27404308228913 , 0.22583008842782 , 0.240067153816769 , 0.240067153817749 ]. 491s Idistance(0) = 8.93660095091518 491s Idistance(1) = 11.673890682811 491s Idistance(2) = 19.847732421653 491s *************************************************** 491s *** Timing information 2-RDM and Correlations *** 491s *************************************************** 491s *** Elapsed wall time = 1.129621 seconds 491s *** |--> MPS gauge change = 0.007221 seconds 491s *** |--> Diagram calc = 0.253028 seconds 491s *** |--> Tensor update = 0.866645 seconds 491s *** |--> create = 0.112971 seconds 491s *** |--> destroy = 0.011216 seconds 491s *** |--> disk write = 0.095277 seconds 491s *** |--> disk read = 0.062963 seconds 491s *** |--> calc = 0.583829 seconds 491s *** Disk write bandwidth = 398.175487708291 MB/s 491s *** Disk read bandwidth = 602.527928186122 MB/s 491s *************************************************** 491s Info on DMRG::operators rm call to system: 0 491s DMRGSCF::construct_gradient : Norm of the gradient = 7.76697668622857e-08 491s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 491s DMRGSCF::augmentedHessianNR : Norm of the update = 1.21231813935374e-07 491s No file /tmp/CheMPS2_eri_temp.h5 found. 491s 491s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 491s Copyright (C) 2013-2021 Sebastian Wouters 491s 491s This program is free software; you can redistribute it and/or modify 491s it under the terms of the GNU General Public License as published by 491s the Free Software Foundation; either version 2 of the License, or 491s (at your option) any later version. 491s 491s This program is distributed in the hope that it will be useful, 491s but WITHOUT ANY WARRANTY; without even the implied warranty of 491s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 491s GNU General Public License for more details. 491s 491s You should have received a copy of the GNU General Public License along 491s with this program; if not, write to the Free Software Foundation, Inc., 491s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 491s 491s Stats: nIt(DAVIDSON) = 6 491s Energy at sites (10, 11) is -102.046413783806 491s Stats: nIt(DAVIDSON) = 8 491s Energy at sites (9, 10) is -102.513889839206 492s Stats: nIt(DAVIDSON) = 21 492s Energy at sites (8, 9) is -103.08246589568 492s Stats: nIt(DAVIDSON) = 19 492s Energy at sites (7, 8) is -105.196388176649 493s Stats: nIt(DAVIDSON) = 32 493s Energy at sites (6, 7) is -107.518724268989 501s Stats: nIt(DAVIDSON) = 36 501s Energy at sites (5, 6) is -109.151034489682 503s Stats: nIt(DAVIDSON) = 10 503s Energy at sites (4, 5) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (3, 4) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (2, 3) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (1, 2) is -109.151043508004 503s ****************************************************************** 503s *** Information on left sweep 0 of instruction 0: 503s *** Elapsed wall time = 11.868992 seconds 503s *** |--> S.join = 0.003823 seconds 503s *** |--> S.solve = 11.460022 seconds 503s *** |--> S.split = 0.015177 seconds 503s *** |--> Tensor update = 0.389112 seconds 503s *** |--> create = 0.051066 seconds 503s *** |--> destroy = 0.004049 seconds 503s *** |--> disk write = 0.046441 seconds 503s *** |--> disk read = 0.022908 seconds 503s *** |--> calc = 0.264583 seconds 503s *** Disk write bandwidth = 408.153304352229 MB/s 503s *** Disk read bandwidth = 827.572161309982 MB/s 503s *** Minimum energy = -109.151043508004 503s *** Maximum discarded weight = 0 503s ****************************************************************** 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (0, 1) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (1, 2) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (2, 3) is -109.151043508004 503s Stats: nIt(DAVIDSON) = 1 503s Energy at sites (3, 4) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (4, 5) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (5, 6) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (6, 7) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (7, 8) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (8, 9) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (9, 10) is -109.151043508004 504s ****************************************************************** 504s *** Information on right sweep 0 of instruction 0: 504s *** Elapsed wall time = 0.927634 seconds 504s *** |--> S.join = 0.00385 seconds 504s *** |--> S.solve = 0.550332 seconds 504s *** |--> S.split = 0.014605 seconds 504s *** |--> Tensor update = 0.357496 seconds 504s *** |--> create = 0.051069 seconds 504s *** |--> destroy = 0.004223 seconds 504s *** |--> disk write = 0.045213 seconds 504s *** |--> disk read = 0.024282 seconds 504s *** |--> calc = 0.232617 seconds 504s *** Disk write bandwidth = 419.304692705396 MB/s 504s *** Disk read bandwidth = 780.62134945317 MB/s 504s *** Minimum energy = -109.151043508004 504s *** Maximum discarded weight = 0 504s *** Energy difference with respect to previous leftright sweep = 109.151043508004 504s ****************************************************************** 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (10, 11) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (9, 10) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (8, 9) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (7, 8) is -109.151043508004 504s Stats: nIt(DAVIDSON) = 1 504s Energy at sites (6, 7) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (5, 6) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (4, 5) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (3, 4) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (2, 3) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (1, 2) is -109.151043508004 505s ****************************************************************** 505s *** Information on left sweep 1 of instruction 0: 505s *** Elapsed wall time = 0.979489 seconds 505s *** |--> S.join = 0.004551 seconds 505s *** |--> S.solve = 0.566584 seconds 505s *** |--> S.split = 0.015246 seconds 505s *** |--> Tensor update = 0.391943 seconds 505s *** |--> create = 0.053238 seconds 505s *** |--> destroy = 0.006122 seconds 505s *** |--> disk write = 0.046945 seconds 505s *** |--> disk read = 0.024442 seconds 505s *** |--> calc = 0.261114 seconds 505s *** Disk write bandwidth = 403.77138369202 MB/s 505s *** Disk read bandwidth = 775.633052585266 MB/s 505s *** Minimum energy = -109.151043508004 505s *** Maximum discarded weight = 0 505s ****************************************************************** 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (0, 1) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (1, 2) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (2, 3) is -109.151043508004 505s Stats: nIt(DAVIDSON) = 1 505s Energy at sites (3, 4) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (4, 5) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (5, 6) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (6, 7) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (7, 8) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (8, 9) is -109.151043508004 506s Stats: nIt(DAVIDSON) = 1 506s Energy at sites (9, 10) is -109.151043508004 506s ****************************************************************** 506s *** Information on right sweep 1 of instruction 0: 506s *** Elapsed wall time = 0.949241 seconds 506s *** |--> S.join = 0.004061 seconds 506s *** |--> S.solve = 0.560852 seconds 506s *** |--> S.split = 0.014789 seconds 506s *** |--> Tensor update = 0.368245 seconds 506s *** |--> create = 0.052944 seconds 506s *** |--> destroy = 0.007032 seconds 506s *** |--> disk write = 0.046388 seconds 506s *** |--> disk read = 0.025499 seconds 506s *** |--> calc = 0.236296 seconds 506s *** Disk write bandwidth = 408.683777513345 MB/s 506s *** Disk read bandwidth = 743.364351834263 MB/s 506s *** Minimum energy = -109.151043508004 506s *** Maximum discarded weight = 0 506s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-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 = -109.151043508004 506s *** Minimum energy encountered during the last sweep = -109.151043508004 506s *** Maximum discarded weight during the last sweep = 0 506s ****************************************************************** 506s Stats: nIt(DAVIDSON) = 6 506s Energy at sites (10, 11) is -109.151043508008 506s Stats: nIt(DAVIDSON) = 9 506s Energy at sites (9, 10) is -109.151043508014 506s Stats: nIt(DAVIDSON) = 8 506s Energy at sites (8, 9) is -109.151043508014 506s Stats: nIt(DAVIDSON) = 11 506s Energy at sites (7, 8) is -109.151043508015 507s Stats: nIt(DAVIDSON) = 16 507s Energy at sites (6, 7) is -109.151043508017 511s Stats: nIt(DAVIDSON) = 15 511s Energy at sites (5, 6) is -109.15104350802 512s Stats: nIt(DAVIDSON) = 8 512s Energy at sites (4, 5) is -109.15104350802 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (3, 4) is -109.15104350802 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (2, 3) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (1, 2) is -109.15104350802 513s ****************************************************************** 513s *** Information on left sweep 0 of instruction 1: 513s *** Elapsed wall time = 6.166821 seconds 513s *** |--> S.join = 0.003908 seconds 513s *** |--> S.solve = 5.75545 seconds 513s *** |--> S.split = 0.015002 seconds 513s *** |--> Tensor update = 0.390781 seconds 513s *** |--> create = 0.053472 seconds 513s *** |--> destroy = 0.007047 seconds 513s *** |--> disk write = 0.045973 seconds 513s *** |--> disk read = 0.024479 seconds 513s *** |--> calc = 0.259732 seconds 513s *** Disk write bandwidth = 412.308259357055 MB/s 513s *** Disk read bandwidth = 774.460683495611 MB/s 513s *** Minimum energy = -109.15104350802 513s *** Maximum discarded weight = 0 513s ****************************************************************** 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (0, 1) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (1, 2) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (2, 3) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (3, 4) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (4, 5) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (5, 6) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (6, 7) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (7, 8) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (8, 9) is -109.15104350802 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (9, 10) is -109.15104350802 513s ****************************************************************** 513s *** Information on right sweep 0 of instruction 1: 513s *** Elapsed wall time = 0.944014 seconds 513s *** |--> S.join = 0.003784 seconds 513s *** |--> S.solve = 0.555198 seconds 513s *** |--> S.split = 0.014729 seconds 513s *** |--> Tensor update = 0.369425 seconds 513s *** |--> create = 0.053665 seconds 513s *** |--> destroy = 0.007148 seconds 513s *** |--> disk write = 0.045116 seconds 513s *** |--> disk read = 0.025819 seconds 513s *** |--> calc = 0.237603 seconds 513s *** Disk write bandwidth = 420.206203371067 MB/s 513s *** Disk read bandwidth = 734.151113808508 MB/s 513s *** Minimum energy = -109.15104350802 513s *** Maximum discarded weight = 0 513s *** Energy difference with respect to previous leftright sweep = 1.57314161697286e-11 513s ****************************************************************** 514s *** Information on completed instruction 1: 514s *** The reduced virtual dimension DSU(2) = 1000 514s *** The total number of reduced MPS variables = 42088 514s *** Minimum energy encountered during all instructions = -109.15104350802 514s *** Minimum energy encountered during the last sweep = -109.15104350802 514s *** Maximum discarded weight during the last sweep = 0 514s ****************************************************************** 514s **************************************************** 514s *** 2-RDM, 3-RDM, and Correlations calculation *** 514s **************************************************** 514s N(N-1) = 90 514s Double trace of DMRG 2-RDM = 90 514s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 514s NOON of irrep Ag = [ 1.98871063372023 , 1.97536197527762 , 0.00984591697211551 , 0.00470461413454918 ]. 514s NOON of irrep B2g = [ 0.0697523322177889 ]. 514s NOON of irrep B3g = [ 0.0697523322172429 ]. 514s NOON of irrep B1u = [ 1.9777616957027 , 0.0233211324910771 , 0.00720716802520705 , 0.00159956992367216 ]. 514s NOON of irrep B2u = [ 1.93599131465914 ]. 514s NOON of irrep B3u = [ 1.93599131465866 ]. 516s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463352544642 , 1.33874659962742 , 1.37978703878173 , 1.20421751509305 , 0.251356901226222 , 0.251356901225172 , 1.04222964472925 , 1.36623613928809 , 1.27404308228957 , 0.225830088428602 , 0.240067153813556 , 0.240067153814532 ]. 516s Idistance(0) = 8.93660095090837 516s Idistance(1) = 11.6738906828097 516s Idistance(2) = 19.8477324216587 516s N(N-1)(N-2) = 720 516s Triple trace of DMRG 3-RDM = 720 516s *********************************************************** 516s *** Timing information 2-RDM, 3-RDM, and Correlations *** 516s *********************************************************** 516s *** Elapsed wall time = 2.813274 seconds 516s *** |--> MPS gauge change = 0.006672 seconds 516s *** |--> Diagram calc = 0.900582 seconds 516s *** |--> Tensor update = 1.887216 seconds 516s *** |--> create = 0.22249 seconds 516s *** |--> destroy = 0.034244 seconds 516s *** |--> disk write = 0.103412 seconds 516s *** |--> disk read = 0.066851 seconds 516s *** |--> calc = 1.461676 seconds 516s *** Disk write bandwidth = 366.852647104619 MB/s 516s *** Disk read bandwidth = 567.485392026788 MB/s 516s *********************************************************** 521s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 4.884103 seconds. 521s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 526s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 4.79128 seconds. 526s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 531s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 4.758823 seconds. 531s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 536s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 4.776354 seconds. 536s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 540s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 4.78075 seconds. 540s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 545s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 4.765277 seconds. 545s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 550s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 4.752817 seconds. 550s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 555s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 4.791866 seconds. 555s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 560s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 4.802869 seconds. 560s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 564s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 4.778601 seconds. 564s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 569s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 4.812793 seconds. 569s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 574s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 4.832732 seconds. 574s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 574s DMRG::solve_fock : Accuracy = 1.4432899320127e-15 577s DMRG::solve_fock : Accuracy = 0 579s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 4.893217 seconds. 579s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 579s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 582s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 584s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 4.903266 seconds. 584s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 584s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 587s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 589s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 4.936917 seconds. 589s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 589s DMRG::solve_fock : Accuracy = 2.66453525910038e-15 592s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 594s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 4.877395 seconds. 594s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 594s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 597s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 599s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 4.872121 seconds. 599s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 599s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 601s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 604s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 4.852091 seconds. 604s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 604s DMRG::solve_fock : Accuracy = 4.71844785465692e-16 606s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 608s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 4.875615 seconds. 609s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 609s DMRG::solve_fock : Accuracy = 2.66453525910038e-15 611s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 613s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 4.959558 seconds. 613s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 614s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 616s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 619s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 5.047548 seconds. 619s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 619s DMRG::solve_fock : Accuracy = 6.10622663543836e-16 621s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 623s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 4.922851 seconds. 623s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 624s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 626s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 628s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 4.949117 seconds. 628s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 628s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 631s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 633s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 4.881761 seconds. 633s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 633s Info on DMRG::operators rm call to system: 0 633s CASPT2 : Deviation from pseudocanonical = 3.1138080455579 634s No file /tmp/CheMPS2_eri_temp.h5 found. 634s CASPT2 : Deviation from pseudocanonical = 2.51312693649514e-15 634s CASPT2 : Old size V_SD space = 7826 634s CASPT2 : Wall time tensors = 0.42287 seconds 638s CASPT2 : New size V_SD space = 7766 638s CASPT2 : Wall time diag(ovlp) = 4.150164 seconds 638s CASPT2 : Solution algorithm = Davidson 638s CASPT2 : Minimum(diagonal) = 1.24525740054929 638s CASPT2 : Number of iterations = 13 638s CASPT2 : Residual norm = 3.55077081365071e-11 638s CASPT2 : Reference weight = 0.971378386057232 638s CASPT2 : Wall time solution = 0.16977 seconds 638s CASPT2 : E2 [DIAGONAL] = -0.116186995159324 638s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484088767 638s CASPT2 : E2 [VARIATIONAL] = -0.116979484088774 638s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992109 638s Info on system( rm CheMPS2_DIIS.h5 ) = 0 638s 639s autopkgtest [02:43:21]: test bintest: -----------------------] 640s bintest PASS 640s autopkgtest [02:43:22]: test bintest: - - - - - - - - - - results - - - - - - - - - - 640s autopkgtest [02:43:22]: @@@@@@@@@@@@@@@@@@@@ summary 640s libtest PASS 640s pytest PASS 640s bintest PASS