0s autopkgtest [19:20:24]: starting date and time: 2026-02-09 19:20:24+0000 0s autopkgtest [19:20:24]: git checkout: 508d4a25 a-v-ssh wait_for_ssh: demote "ssh connection failed" to a debug message 0s autopkgtest [19:20:24]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.8vtg_2es/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,localhost,localdomain,internal,login.ubuntu.com,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed=src:cmake --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=cmake/4.2.3-1ubuntu1 -- lxd -r lxd-armhf-10.145.243.210 lxd-armhf-10.145.243.210:autopkgtest/ubuntu/resolute/armhf 25s autopkgtest [19:20:49]: testbed dpkg architecture: armhf 28s autopkgtest [19:20:52]: testbed apt version: 3.1.15 33s autopkgtest [19:20:57]: @@@@@@@@@@@@@@@@@@@@ test bed setup 35s autopkgtest [19:20:59]: testbed release detected to be: None 45s autopkgtest [19:21:09]: updating testbed package index (apt update) 48s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 48s Get:2 http://ftpmaster.internal/ubuntu resolute InRelease [124 kB] 48s Get:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease [124 kB] 48s Get:4 http://ftpmaster.internal/ubuntu resolute-security InRelease [124 kB] 49s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [1764 B] 49s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1655 kB] 51s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [29.4 kB] 51s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [177 kB] 51s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf Packages [249 kB] 51s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/universe armhf Packages [1414 kB] 53s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse armhf Packages [7452 B] 53s Get:12 http://ftpmaster.internal/ubuntu resolute/main Sources [1412 kB] 54s Get:13 http://ftpmaster.internal/ubuntu resolute/restricted Sources [15.1 kB] 54s Get:14 http://ftpmaster.internal/ubuntu resolute/universe Sources [21.3 MB] 84s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf Packages [1374 kB] 86s Get:16 http://ftpmaster.internal/ubuntu resolute/universe armhf Packages [15.1 MB] 111s Fetched 43.3 MB in 1min 3s (681 kB/s) 112s Reading package lists... 119s autopkgtest [19:22:23]: upgrading testbed (apt dist-upgrade and autopurge) 121s Reading package lists... 121s Building dependency tree... 121s Reading state information... 122s Calculating upgrade... 123s The following packages will be upgraded: 123s cryptsetup-bin dracut-install iproute2 iptables libcryptsetup12 libip4tc2 123s libip6tc2 libxtables12 wget 123s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 123s Need to get 2407 kB of archives. 123s After this operation, 152 kB of additional disk space will be used. 123s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf iptables armhf 1.8.11-2ubuntu3 [345 kB] 124s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libip4tc2 armhf 1.8.11-2ubuntu3 [22.0 kB] 124s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libip6tc2 armhf 1.8.11-2ubuntu3 [22.3 kB] 124s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf libxtables12 armhf 1.8.11-2ubuntu3 [33.5 kB] 124s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf iproute2 armhf 6.18.0-1ubuntu1 [1123 kB] 125s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf libcryptsetup12 armhf 2:2.8.0-1ubuntu3 [254 kB] 125s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf wget armhf 1.25.0-2ubuntu4 [327 kB] 126s Get:8 http://ftpmaster.internal/ubuntu resolute/main armhf cryptsetup-bin armhf 2:2.8.0-1ubuntu3 [232 kB] 126s Get:9 http://ftpmaster.internal/ubuntu resolute/main armhf dracut-install armhf 109-11ubuntu1 [47.9 kB] 127s Preconfiguring packages ... 127s Fetched 2407 kB in 3s (796 kB/s) 127s (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 ... 68683 files and directories currently installed.) 127s Preparing to unpack .../0-iptables_1.8.11-2ubuntu3_armhf.deb ... 127s Unpacking iptables (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 127s Preparing to unpack .../1-libip4tc2_1.8.11-2ubuntu3_armhf.deb ... 127s Unpacking libip4tc2:armhf (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 127s Preparing to unpack .../2-libip6tc2_1.8.11-2ubuntu3_armhf.deb ... 127s Unpacking libip6tc2:armhf (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 127s Preparing to unpack .../3-libxtables12_1.8.11-2ubuntu3_armhf.deb ... 127s Unpacking libxtables12:armhf (1.8.11-2ubuntu3) over (1.8.11-2ubuntu2) ... 127s Preparing to unpack .../4-iproute2_6.18.0-1ubuntu1_armhf.deb ... 128s Unpacking iproute2 (6.18.0-1ubuntu1) over (6.16.0-1ubuntu3) ... 128s Preparing to unpack .../5-libcryptsetup12_2%3a2.8.0-1ubuntu3_armhf.deb ... 128s Unpacking libcryptsetup12:armhf (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 128s Preparing to unpack .../6-wget_1.25.0-2ubuntu4_armhf.deb ... 128s Unpacking wget (1.25.0-2ubuntu4) over (1.25.0-2ubuntu3) ... 128s Preparing to unpack .../7-cryptsetup-bin_2%3a2.8.0-1ubuntu3_armhf.deb ... 128s Unpacking cryptsetup-bin (2:2.8.0-1ubuntu3) over (2:2.8.0-1ubuntu2) ... 128s Preparing to unpack .../8-dracut-install_109-11ubuntu1_armhf.deb ... 128s Unpacking dracut-install (109-11ubuntu1) over (109-9ubuntu1) ... 128s Setting up libip4tc2:armhf (1.8.11-2ubuntu3) ... 128s Setting up wget (1.25.0-2ubuntu4) ... 128s Setting up libip6tc2:armhf (1.8.11-2ubuntu3) ... 128s Setting up libxtables12:armhf (1.8.11-2ubuntu3) ... 128s Setting up dracut-install (109-11ubuntu1) ... 128s Setting up libcryptsetup12:armhf (2:2.8.0-1ubuntu3) ... 128s Setting up cryptsetup-bin (2:2.8.0-1ubuntu3) ... 128s Setting up iptables (1.8.11-2ubuntu3) ... 128s Setting up iproute2 (6.18.0-1ubuntu1) ... 128s Processing triggers for man-db (2.13.1-1build1) ... 129s Processing triggers for install-info (7.2-5) ... 130s Processing triggers for libc-bin (2.42-2ubuntu4) ... 132s Reading package lists... 133s Building dependency tree... 133s Reading state information... 133s Solving dependencies... 134s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 136s autopkgtest [19:22:40]: rebooting testbed after setup commands that affected boot 181s autopkgtest [19:23:25]: testbed running kernel: Linux 6.8.0-87-generic #88~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Tue Oct 14 14:00:09 UTC 2 209s autopkgtest [19:23:53]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 240s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (dsc) [2244 B] 240s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (tar) [1250 kB] 240s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-5 (diff) [15.8 kB] 240s gpgv: Signature made Fri Nov 14 17:32:49 2025 UTC 240s gpgv: using RSA key D54C3BFAFFB042DE382DA5D741CE7F0B9F1B8B32 240s gpgv: Can't check signature: No public key 240s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-5.dsc: no acceptable signature found 241s autopkgtest [19:24:25]: testing package chemps2 version 1.8.12-5 243s autopkgtest [19:24:27]: build not needed 246s autopkgtest [19:24:30]: test libtest: preparing testbed 248s Reading package lists... 249s Building dependency tree... 249s Reading state information... 249s Solving dependencies... 250s The following NEW packages will be installed: 250s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-arm-linux-gnueabihf 250s cpp-arm-linux-gnueabihf g++ g++-15 g++-15-arm-linux-gnueabihf 250s g++-arm-linux-gnueabihf gcc gcc-15 gcc-15-arm-linux-gnueabihf 250s gcc-arm-linux-gnueabihf hdf5-helpers krb5-multidev libaec-dev libaec0 250s libasan8 libblas3 libbrotli-dev libc-dev-bin libc6-dev libcc1-0 250s libchemps2-3t64 libchemps2-dev libcrypt-dev libcurl4-openssl-dev 250s libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl 250s libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev libgomp1 250s libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 250s libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev 250s libisl23 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 250s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 250s liblapack3 libldap-dev libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 250s libpsl-dev libpython3.14-minimal libpython3.14-stdlib librhash1 librtmp-dev 250s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libubsan1 250s libunbound8 libzstd-dev linux-libc-dev nettle-dev pkgconf pkgconf-bin 250s python3-all python3-chemps2 python3-numpy python3-numpy-dev python3.14 250s python3.14-minimal rpcsvc-proto zlib1g-dev 250s 0 upgraded, 90 newly installed, 0 to remove and 0 not upgraded. 250s Need to get 94.9 MB of archives. 250s After this operation, 296 MB of additional disk space will be used. 250s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf python3-numpy-dev armhf 1:2.3.5+ds-3 [141 kB] 251s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libblas3 armhf 3.12.1-7ubuntu1 [133 kB] 251s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libgfortran5 armhf 15.2.0-12ubuntu1 [334 kB] 252s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf liblapack3 armhf 3.12.1-7ubuntu1 [2090 kB] 257s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf python3-numpy armhf 1:2.3.5+ds-3 [4729 kB] 270s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3.14-minimal armhf 3.14.2-1 [905 kB] 273s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf python3.14-minimal armhf 3.14.2-1 [2155 kB] 278s Get:8 http://ftpmaster.internal/ubuntu resolute/main armhf libgomp1 armhf 15.2.0-12ubuntu1 [129 kB] 279s Get:9 http://ftpmaster.internal/ubuntu resolute/universe armhf libsz2 armhf 1.1.5-1 [16.3 kB] 279s Get:10 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-310 armhf 1.14.6+repack-2 [1423 kB] 283s Get:11 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-3t64 armhf 1.8.12-5 [465 kB] 284s Get:12 http://ftpmaster.internal/ubuntu resolute/universe armhf chemps2 armhf 1.8.12-5 [25.0 kB] 284s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf cmake-data all 4.2.3-1ubuntu1 [2584 kB] 290s Get:14 http://ftpmaster.internal/ubuntu resolute/main armhf libjsoncpp26 armhf 1.9.6-5 [74.0 kB] 291s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf librhash1 armhf 1.4.6-1.1 [148 kB] 291s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf cmake armhf 4.2.3-1ubuntu1 [9649 kB] 314s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf libisl23 armhf 0.27-1build1 [553 kB] 315s Get:18 http://ftpmaster.internal/ubuntu resolute/main armhf libmpc3 armhf 1.3.1-2 [47.0 kB] 315s Get:19 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15-arm-linux-gnueabihf armhf 15.2.0-12ubuntu1 [10.1 MB] 331s Get:20 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15 armhf 15.2.0-12ubuntu1 [1032 B] 331s Get:21 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [5756 B] 331s Get:22 http://ftpmaster.internal/ubuntu resolute/main armhf cpp armhf 4:15.2.0-4ubuntu1 [22.4 kB] 331s Get:23 http://ftpmaster.internal/ubuntu resolute/main armhf libcc1-0 armhf 15.2.0-12ubuntu1 [43.5 kB] 331s Get:24 http://ftpmaster.internal/ubuntu resolute/main armhf libasan8 armhf 15.2.0-12ubuntu1 [2949 kB] 335s Get:25 http://ftpmaster.internal/ubuntu resolute/main armhf libubsan1 armhf 15.2.0-12ubuntu1 [1187 kB] 337s Get:26 http://ftpmaster.internal/ubuntu resolute/main armhf libgcc-15-dev armhf 15.2.0-12ubuntu1 [898 kB] 339s Get:27 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15-arm-linux-gnueabihf armhf 15.2.0-12ubuntu1 [19.5 MB] 372s Get:28 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15 armhf 15.2.0-12ubuntu1 [499 kB] 373s Get:29 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [1220 B] 373s Get:30 http://ftpmaster.internal/ubuntu resolute/main armhf gcc armhf 4:15.2.0-4ubuntu1 [5022 B] 373s Get:31 http://ftpmaster.internal/ubuntu resolute/main armhf libc-dev-bin armhf 2.42-2ubuntu4 [21.8 kB] 373s Get:32 http://ftpmaster.internal/ubuntu resolute/main armhf linux-libc-dev armhf 6.19.0-3.3 [1804 kB] 375s Get:33 http://ftpmaster.internal/ubuntu resolute/main armhf libcrypt-dev armhf 1:4.5.1-1 [128 kB] 375s Get:34 http://ftpmaster.internal/ubuntu resolute/main armhf rpcsvc-proto armhf 1.4.3-1build1 [62.6 kB] 375s Get:35 http://ftpmaster.internal/ubuntu resolute/main armhf libc6-dev armhf 2.42-2ubuntu4 [1416 kB] 378s Get:36 http://ftpmaster.internal/ubuntu resolute/main armhf libstdc++-15-dev armhf 15.2.0-12ubuntu1 [2638 kB] 382s Get:37 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15-arm-linux-gnueabihf armhf 15.2.0-12ubuntu1 [11.4 MB] 400s Get:38 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15 armhf 15.2.0-12ubuntu1 [25.3 kB] 400s Get:39 http://ftpmaster.internal/ubuntu resolute/main armhf g++-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [968 B] 400s Get:40 http://ftpmaster.internal/ubuntu resolute/main armhf g++ armhf 4:15.2.0-4ubuntu1 [1086 B] 400s Get:41 http://ftpmaster.internal/ubuntu resolute/universe armhf hdf5-helpers armhf 1.14.6+repack-2 [17.3 kB] 400s Get:42 http://ftpmaster.internal/ubuntu resolute/main armhf comerr-dev armhf 2.1-1.47.2-3ubuntu2 [44.1 kB] 400s Get:43 http://ftpmaster.internal/ubuntu resolute/main armhf libgssrpc4t64 armhf 1.22.1-2 [51.8 kB] 400s Get:44 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5clnt-mit12 armhf 1.22.1-2 [35.7 kB] 400s Get:45 http://ftpmaster.internal/ubuntu resolute/main armhf libkdb5-10t64 armhf 1.22.1-2 [36.0 kB] 400s Get:46 http://ftpmaster.internal/ubuntu resolute/main armhf libkadm5srv-mit12 armhf 1.22.1-2 [46.7 kB] 400s Get:47 http://ftpmaster.internal/ubuntu resolute/main armhf krb5-multidev armhf 1.22.1-2 [126 kB] 401s Get:48 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec0 armhf 1.1.5-1 [20.8 kB] 401s Get:49 http://ftpmaster.internal/ubuntu resolute/main armhf libbrotli-dev armhf 1.1.0-2build6 [337 kB] 401s Get:50 http://ftpmaster.internal/ubuntu resolute/universe armhf libchemps2-dev armhf 1.8.12-5 [64.5 kB] 401s Get:51 http://ftpmaster.internal/ubuntu resolute/main armhf libidn2-dev armhf 2.3.8-4build1 [116 kB] 401s Get:52 http://ftpmaster.internal/ubuntu resolute/main armhf libkrb5-dev armhf 1.22.1-2 [11.9 kB] 401s Get:53 http://ftpmaster.internal/ubuntu resolute/main armhf libldap-dev armhf 2.6.10+dfsg-1ubuntu5 [290 kB] 402s Get:54 http://ftpmaster.internal/ubuntu resolute/main armhf libpkgconf3 armhf 1.8.1-4build1 [26.6 kB] 402s Get:55 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf-bin armhf 1.8.1-4build1 [21.4 kB] 402s Get:56 http://ftpmaster.internal/ubuntu resolute/main armhf pkgconf armhf 1.8.1-4build1 [16.8 kB] 402s Get:57 http://ftpmaster.internal/ubuntu resolute/main armhf libnghttp2-dev armhf 1.64.0-1.1ubuntu1 [107 kB] 402s Get:58 http://ftpmaster.internal/ubuntu resolute/main armhf libpsl-dev armhf 0.21.2-1.1build2 [77.8 kB] 402s Get:59 http://ftpmaster.internal/ubuntu resolute/main armhf libgmpxx4ldbl armhf 2:6.3.0+dfsg-5ubuntu1 [9224 B] 402s Get:60 http://ftpmaster.internal/ubuntu resolute/main armhf libgmp-dev armhf 2:6.3.0+dfsg-5ubuntu1 [292 kB] 403s Get:61 http://ftpmaster.internal/ubuntu resolute/main armhf libevent-2.1-7t64 armhf 2.1.12-stable-10build2 [130 kB] 403s Get:62 http://ftpmaster.internal/ubuntu resolute/main armhf libunbound8 armhf 1.24.2-1ubuntu1 [433 kB] 403s Get:63 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-dane0t64 armhf 3.8.10-3ubuntu1 [32.6 kB] 403s Get:64 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls-openssl27t64 armhf 3.8.10-3ubuntu1 [32.3 kB] 403s Get:65 http://ftpmaster.internal/ubuntu resolute/main armhf libp11-kit-dev armhf 0.25.10-1 [29.3 kB] 404s Get:66 http://ftpmaster.internal/ubuntu resolute/main armhf libtasn1-6-dev armhf 4.21.0-2 [86.7 kB] 404s Get:67 http://ftpmaster.internal/ubuntu resolute/main armhf nettle-dev armhf 3.10.2-1 [1174 kB] 405s Get:68 http://ftpmaster.internal/ubuntu resolute/main armhf libgnutls28-dev armhf 3.8.10-3ubuntu1 [1043 kB] 407s Get:69 http://ftpmaster.internal/ubuntu resolute/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu2 [881 kB] 408s Get:70 http://ftpmaster.internal/ubuntu resolute/main armhf librtmp-dev armhf 2.4+20151223.gitfa8646d.1-3 [63.4 kB] 408s Get:71 http://ftpmaster.internal/ubuntu resolute/main armhf libssl-dev armhf 3.5.3-1ubuntu2 [2550 kB] 412s Get:72 http://ftpmaster.internal/ubuntu resolute/main armhf libssh2-1-dev armhf 1.11.1-1build1 [270 kB] 412s Get:73 http://ftpmaster.internal/ubuntu resolute/main armhf libzstd-dev armhf 1.5.7+dfsg-3 [342 kB] 413s Get:74 http://ftpmaster.internal/ubuntu resolute/main armhf libcurl4-openssl-dev armhf 8.18.0-1ubuntu1 [505 kB] 413s Get:75 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-cpp-310 armhf 1.14.6+repack-2 [125 kB] 413s Get:76 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-fortran-310 armhf 1.14.6+repack-2 [95.9 kB] 413s Get:77 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-310 armhf 1.14.6+repack-2 [58.9 kB] 414s Get:78 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-fortran-310 armhf 1.14.6+repack-2 [26.8 kB] 414s Get:79 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-hl-cpp-310 armhf 1.14.6+repack-2 [11.1 kB] 414s Get:80 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8 armhf 2.1.5-4ubuntu3 [129 kB] 414s Get:81 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-turbo8-dev armhf 2.1.5-4ubuntu3 [265 kB] 414s Get:82 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8 armhf 8c-2ubuntu11 [2148 B] 414s Get:83 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg8-dev armhf 8c-2ubuntu11 [1484 B] 414s Get:84 http://ftpmaster.internal/ubuntu resolute/main armhf libjpeg-dev armhf 8c-2ubuntu11 [1482 B] 414s Get:85 http://ftpmaster.internal/ubuntu resolute/universe armhf libaec-dev armhf 1.1.5-1 [21.3 kB] 414s Get:86 http://ftpmaster.internal/ubuntu resolute/universe armhf libhdf5-dev armhf 1.14.6+repack-2 [3352 kB] 419s Get:87 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3.14-stdlib armhf 3.14.2-1 [2270 kB] 422s Get:88 http://ftpmaster.internal/ubuntu resolute/main armhf python3.14 armhf 3.14.2-1 [816 kB] 423s Get:89 http://ftpmaster.internal/ubuntu resolute/main armhf python3-all armhf 3.13.9-3 [890 B] 423s Get:90 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-chemps2 armhf 1.8.12-5 [97.9 kB] 424s Fetched 94.9 MB in 2min 53s (547 kB/s) 424s Selecting previously unselected package python3-numpy-dev:armhf. 424s (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 ... 68686 files and directories currently installed.) 424s Preparing to unpack .../00-python3-numpy-dev_1%3a2.3.5+ds-3_armhf.deb ... 424s Unpacking python3-numpy-dev:armhf (1:2.3.5+ds-3) ... 424s Selecting previously unselected package libblas3:armhf. 424s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_armhf.deb ... 424s Unpacking libblas3:armhf (3.12.1-7ubuntu1) ... 424s Selecting previously unselected package libgfortran5:armhf. 424s Preparing to 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unselected package libjsoncpp26:armhf. 426s Preparing to unpack .../13-libjsoncpp26_1.9.6-5_armhf.deb ... 426s Unpacking libjsoncpp26:armhf (1.9.6-5) ... 426s Selecting previously unselected package librhash1:armhf. 426s Preparing to unpack .../14-librhash1_1.4.6-1.1_armhf.deb ... 426s Unpacking librhash1:armhf (1.4.6-1.1) ... 426s Selecting previously unselected package cmake. 426s Preparing to unpack .../15-cmake_4.2.3-1ubuntu1_armhf.deb ... 426s Unpacking cmake (4.2.3-1ubuntu1) ... 426s Selecting previously unselected package libisl23:armhf. 426s Preparing to unpack .../16-libisl23_0.27-1build1_armhf.deb ... 426s Unpacking libisl23:armhf (0.27-1build1) ... 426s Selecting previously unselected package libmpc3:armhf. 426s Preparing to unpack .../17-libmpc3_1.3.1-2_armhf.deb ... 426s Unpacking libmpc3:armhf (1.3.1-2) ... 426s Selecting previously unselected package cpp-15-arm-linux-gnueabihf. 426s Preparing to unpack .../18-cpp-15-arm-linux-gnueabihf_15.2.0-12ubuntu1_armhf.deb ... 426s 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previously unselected package libubsan1:armhf. 427s Preparing to unpack .../24-libubsan1_15.2.0-12ubuntu1_armhf.deb ... 427s Unpacking libubsan1:armhf (15.2.0-12ubuntu1) ... 427s Selecting previously unselected package libgcc-15-dev:armhf. 427s Preparing to unpack .../25-libgcc-15-dev_15.2.0-12ubuntu1_armhf.deb ... 427s Unpacking libgcc-15-dev:armhf (15.2.0-12ubuntu1) ... 427s Selecting previously unselected package gcc-15-arm-linux-gnueabihf. 427s Preparing to unpack .../26-gcc-15-arm-linux-gnueabihf_15.2.0-12ubuntu1_armhf.deb ... 427s Unpacking gcc-15-arm-linux-gnueabihf (15.2.0-12ubuntu1) ... 428s Selecting previously unselected package gcc-15. 428s Preparing to unpack .../27-gcc-15_15.2.0-12ubuntu1_armhf.deb ... 428s Unpacking gcc-15 (15.2.0-12ubuntu1) ... 428s Selecting previously unselected package gcc-arm-linux-gnueabihf. 428s Preparing to unpack .../28-gcc-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 428s Unpacking gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 428s 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unpack .../60-libevent-2.1-7t64_2.1.12-stable-10build2_armhf.deb ... 430s Unpacking libevent-2.1-7t64:armhf (2.1.12-stable-10build2) ... 430s Selecting previously unselected package libunbound8:armhf. 430s Preparing to unpack .../61-libunbound8_1.24.2-1ubuntu1_armhf.deb ... 430s Unpacking libunbound8:armhf (1.24.2-1ubuntu1) ... 430s Selecting previously unselected package libgnutls-dane0t64:armhf. 430s Preparing to unpack .../62-libgnutls-dane0t64_3.8.10-3ubuntu1_armhf.deb ... 430s Unpacking libgnutls-dane0t64:armhf (3.8.10-3ubuntu1) ... 430s Selecting previously unselected package libgnutls-openssl27t64:armhf. 430s Preparing to unpack .../63-libgnutls-openssl27t64_3.8.10-3ubuntu1_armhf.deb ... 430s Unpacking libgnutls-openssl27t64:armhf (3.8.10-3ubuntu1) ... 430s Selecting previously unselected package libp11-kit-dev:armhf. 430s Preparing to unpack .../64-libp11-kit-dev_0.25.10-1_armhf.deb ... 430s Unpacking libp11-kit-dev:armhf (0.25.10-1) ... 430s Selecting previously unselected package libtasn1-6-dev:armhf. 430s Preparing to unpack .../65-libtasn1-6-dev_4.21.0-2_armhf.deb ... 430s Unpacking libtasn1-6-dev:armhf (4.21.0-2) ... 430s Selecting previously unselected package nettle-dev:armhf. 430s Preparing to unpack .../66-nettle-dev_3.10.2-1_armhf.deb ... 430s Unpacking nettle-dev:armhf (3.10.2-1) ... 430s Selecting previously unselected package libgnutls28-dev:armhf. 430s Preparing to unpack .../67-libgnutls28-dev_3.8.10-3ubuntu1_armhf.deb ... 430s Unpacking libgnutls28-dev:armhf (3.8.10-3ubuntu1) ... 430s Selecting previously unselected package zlib1g-dev:armhf. 430s Preparing to unpack .../68-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_armhf.deb ... 430s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 430s Selecting previously unselected package librtmp-dev:armhf. 430s Preparing to unpack .../69-librtmp-dev_2.4+20151223.gitfa8646d.1-3_armhf.deb ... 430s Unpacking librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-3) ... 430s Selecting previously 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previously unselected package libhdf5-dev. 431s Preparing to unpack .../85-libhdf5-dev_1.14.6+repack-2_armhf.deb ... 431s Unpacking libhdf5-dev (1.14.6+repack-2) ... 431s Selecting previously unselected package libpython3.14-stdlib:armhf. 431s Preparing to unpack .../86-libpython3.14-stdlib_3.14.2-1_armhf.deb ... 431s Unpacking libpython3.14-stdlib:armhf (3.14.2-1) ... 431s Selecting previously unselected package python3.14. 431s Preparing to unpack .../87-python3.14_3.14.2-1_armhf.deb ... 431s Unpacking python3.14 (3.14.2-1) ... 432s Selecting previously unselected package python3-all. 432s Preparing to unpack .../88-python3-all_3.13.9-3_armhf.deb ... 432s Unpacking python3-all (3.13.9-3) ... 432s Selecting previously unselected package python3-chemps2:armhf. 432s Preparing to unpack .../89-python3-chemps2_1.8.12-5_armhf.deb ... 432s Unpacking python3-chemps2:armhf (1.8.12-5) ... 432s Setting up libgnutls-openssl27t64:armhf (3.8.10-3ubuntu1) ... 432s Setting up libzstd-dev:armhf (1.5.7+dfsg-3) ... 432s Setting up hdf5-helpers (1.14.6+repack-2) ... 432s Setting up libpython3.14-minimal:armhf (3.14.2-1) ... 432s Setting up linux-libc-dev:armhf (6.19.0-3.3) ... 432s Setting up libevent-2.1-7t64:armhf (2.1.12-stable-10build2) ... 432s Setting up libgomp1:armhf (15.2.0-12ubuntu1) ... 432s Setting up libaec0:armhf (1.1.5-1) ... 432s Setting up libpsl-dev:armhf (0.21.2-1.1build2) ... 432s Setting up libblas3:armhf (3.12.1-7ubuntu1) ... 432s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 432s Setting up libunbound8:armhf (1.24.2-1ubuntu1) ... 432s Setting up libpkgconf3:armhf (1.8.1-4build1) ... 432s Setting up libgmpxx4ldbl:armhf (2:6.3.0+dfsg-5ubuntu1) ... 432s Setting up rpcsvc-proto (1.4.3-1build1) ... 432s Setting up libgnutls-dane0t64:armhf (3.8.10-3ubuntu1) ... 432s Setting up libgssrpc4t64:armhf (1.22.1-2) ... 432s Setting up libjsoncpp26:armhf (1.9.6-5) ... 432s Setting up libldap-dev:armhf (2.6.10+dfsg-1ubuntu5) ... 432s Setting up libssl-dev:armhf (3.5.3-1ubuntu2) ... 432s Setting up libmpc3:armhf (1.3.1-2) ... 432s Setting up python3-numpy-dev:armhf (1:2.3.5+ds-3) ... 432s Setting up pkgconf-bin (1.8.1-4build1) ... 432s Setting up libjpeg-turbo8:armhf (2.1.5-4ubuntu3) ... 432s Setting up libidn2-dev:armhf (2.3.8-4build1) ... 432s Setting up libgfortran5:armhf (15.2.0-12ubuntu1) ... 432s Setting up libubsan1:armhf (15.2.0-12ubuntu1) ... 432s Setting up libcrypt-dev:armhf (1:4.5.1-1) ... 432s Setting up libasan8:armhf (15.2.0-12ubuntu1) ... 432s Setting up cmake-data (4.2.3-1ubuntu1) ... 432s Setting up librhash1:armhf (1.4.6-1.1) ... 432s Setting up libisl23:armhf (0.27-1build1) ... 432s Setting up libc-dev-bin (2.42-2ubuntu4) ... 432s Setting up libtasn1-6-dev:armhf (4.21.0-2) ... 432s Setting up cpp-15-arm-linux-gnueabihf (15.2.0-12ubuntu1) ... 432s Setting up python3.14-minimal (3.14.2-1) ... 433s Setting up libcc1-0:armhf (15.2.0-12ubuntu1) ... 433s Setting up libbrotli-dev:armhf (1.1.0-2build6) ... 433s Setting up cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 433s Setting up libp11-kit-dev:armhf (0.25.10-1) ... 433s Setting up libsz2:armhf (1.1.5-1) ... 433s Setting up libkadm5clnt-mit12:armhf (1.22.1-2) ... 433s Setting up libjpeg8:armhf (8c-2ubuntu11) ... 433s Setting up liblapack3:armhf (3.12.1-7ubuntu1) ... 433s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 433s Setting up libgcc-15-dev:armhf (15.2.0-12ubuntu1) ... 433s Setting up libgmp-dev:armhf (2:6.3.0+dfsg-5ubuntu1) ... 433s Setting up nettle-dev:armhf (3.10.2-1) ... 433s Setting up gcc-15-arm-linux-gnueabihf (15.2.0-12ubuntu1) ... 433s Setting up libkdb5-10t64:armhf (1.22.1-2) ... 433s Setting up libpython3.14-stdlib:armhf (3.14.2-1) ... 433s Setting up libaec-dev:armhf (1.1.5-1) ... 433s Setting up pkgconf:armhf (1.8.1-4build1) ... 433s Setting up python3-numpy (1:2.3.5+ds-3) ... 438s Setting up libhdf5-310:armhf (1.14.6+repack-2) ... 438s Setting up cpp-15 (15.2.0-12ubuntu1) ... 438s Setting up cpp (4:15.2.0-4ubuntu1) ... 438s Setting up libkadm5srv-mit12:armhf (1.22.1-2) ... 438s Setting up cmake (4.2.3-1ubuntu1) ... 438s Setting up libc6-dev:armhf (2.42-2ubuntu4) ... 438s Setting up python3.14 (3.14.2-1) ... 440s Setting up libhdf5-fortran-310:armhf (1.14.6+repack-2) ... 440s Setting up libhdf5-cpp-310:armhf (1.14.6+repack-2) ... 440s Setting up gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 440s Setting up libgnutls28-dev:armhf (3.8.10-3ubuntu1) ... 440s Setting up libnghttp2-dev:armhf (1.64.0-1.1ubuntu1) ... 440s Setting up libhdf5-hl-310:armhf (1.14.6+repack-2) ... 440s Setting up libjpeg-turbo8-dev:armhf (2.1.5-4ubuntu3) ... 440s Setting up python3-all (3.13.9-3) ... 440s Setting up gcc-15 (15.2.0-12ubuntu1) ... 440s Setting up libstdc++-15-dev:armhf (15.2.0-12ubuntu1) ... 440s Setting up comerr-dev:armhf (2.1-1.47.2-3ubuntu2) ... 440s Setting up libchemps2-3t64:armhf (1.8.12-5) ... 440s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 440s Setting up chemps2 (1.8.12-5) ... 440s Setting up libjpeg8-dev:armhf (8c-2ubuntu11) ... 440s Setting up python3-chemps2:armhf (1.8.12-5) ... 440s Setting up krb5-multidev:armhf (1.22.1-2) ... 440s Setting up libhdf5-hl-cpp-310:armhf (1.14.6+repack-2) ... 440s Setting up libhdf5-hl-fortran-310:armhf (1.14.6+repack-2) ... 440s Setting up libchemps2-dev (1.8.12-5) ... 440s Setting up libjpeg-dev:armhf (8c-2ubuntu11) ... 440s Setting up g++-15-arm-linux-gnueabihf (15.2.0-12ubuntu1) ... 440s Setting up gcc (4:15.2.0-4ubuntu1) ... 440s Setting up libkrb5-dev:armhf (1.22.1-2) ... 440s Setting up librtmp-dev:armhf (2.4+20151223.gitfa8646d.1-3) ... 440s Setting up libssh2-1-dev:armhf (1.11.1-1build1) ... 440s Setting up g++-15 (15.2.0-12ubuntu1) ... 440s Setting up g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 440s Setting up libcurl4-openssl-dev:armhf (8.18.0-1ubuntu1) ... 440s Setting up libhdf5-dev (1.14.6+repack-2) ... 440s update-alternatives: using /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5-serial.pc to provide /usr/lib/arm-linux-gnueabihf/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 440s Setting up g++ (4:15.2.0-4ubuntu1) ... 440s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 440s Processing triggers for libc-bin (2.42-2ubuntu4) ... 440s Processing triggers for systemd (259-1ubuntu3) ... 440s Processing triggers for man-db (2.13.1-1build1) ... 441s Processing triggers for install-info (7.2-5) ... 453s autopkgtest [19:27:57]: test libtest: [----------------------- 455s 455s SRCDIR="$(pwd)" 455s cd $AUTOPKGTEST_TMP 455s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 455s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 455s cp $SRCDIR/debian/tests/CMakeLists.txt . 455s 455s cmake . 455s -- Configuring incomplete, errors occurred! 455s CMake Error at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 455s Compatibility with CMake < 3.5 has been removed from CMake. 455s 455s Update the VERSION argument value. Or, use the ... syntax 455s to tell CMake that the project requires at least but has been updated 455s to work with policies introduced by or earlier. 455s 455s Or, add -DCMAKE_POLICY_VERSION_MINIMUM=3.5 to try configuring anyway. 455s 455s 456s autopkgtest [19:28:00]: test libtest: -----------------------] 460s autopkgtest [19:28:04]: test libtest: - - - - - - - - - - results - - - - - - - - - - 460s libtest FAIL non-zero exit status 1 464s autopkgtest [19:28:08]: test pytest: preparing testbed 465s Reading package lists... 466s Building dependency tree... 466s Reading state information... 466s Solving dependencies... 467s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 479s autopkgtest [19:28:23]: test pytest: [----------------------- 481s 481s SRCDIR="$(pwd)" 481s cd $AUTOPKGTEST_TMP 481s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 481s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 481s 481s python3 pytest.py 481s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 481s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 481s 481s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 481s Copyright (C) 2013-2021 Sebastian Wouters 481s 481s This program is free software; you can redistribute it and/or modify 481s it under the terms of the GNU General Public License as published by 481s the Free Software Foundation; either version 2 of the License, or 481s (at your option) any later version. 481s 481s This program is distributed in the hope that it will be useful, 481s but WITHOUT ANY WARRANTY; without even the implied warranty of 481s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 481s GNU General Public License for more details. 481s 481s You should have received a copy of the GNU General Public License along 481s with this program; if not, write to the Free Software Foundation, Inc., 481s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 481s 481s Stats: nIt(DAVIDSON) = 9 481s Energy at sites (7, 8) is -31.1681847108123 481s Stats: nIt(DAVIDSON) = 20 481s Energy at sites (6, 7) is -35.4810688678577 481s Stats: nIt(DAVIDSON) = 24 481s Energy at sites (5, 6) is -37.9799053647848 481s Stats: nIt(DAVIDSON) = 31 481s Energy at sites (4, 5) is -38.2529917070958 481s Stats: nIt(DAVIDSON) = 32 481s Energy at sites (3, 4) is -39.8065783815377 481s Stats: nIt(DAVIDSON) = 11 481s Energy at sites (2, 3) is -39.8066808429308 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (1, 2) is -39.8066808396379 481s ****************************************************************** 481s *** Information on left sweep 0 of instruction 0: 481s *** Elapsed wall time = 0.112052 seconds 481s *** |--> S.join = 0.00092 seconds 481s *** |--> S.solve = 0.085659 seconds 481s *** |--> S.split = 0.002897 seconds 481s *** |--> Tensor update = 0.022399 seconds 481s *** |--> create = 0.004288 seconds 481s *** |--> destroy = 0.001447 seconds 481s *** |--> disk write = 0.00887 seconds 481s *** |--> disk read = 0.005754 seconds 481s *** |--> calc = 0.001977 seconds 481s *** Disk write bandwidth = 37.0098746212655 MB/s 481s *** Disk read bandwidth = 57.2509553476386 MB/s 481s *** Minimum energy = -39.8066808429308 481s *** Maximum discarded weight = 0 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (0, 1) is -39.8066808396379 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (1, 2) is -39.8066808396379 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (2, 3) is -39.8066808429352 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (3, 4) is -39.8067417518429 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (4, 5) is -39.8067888343018 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (5, 6) is -39.8067870163091 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.8067870163091 481s ****************************************************************** 481s *** Information on right sweep 0 of instruction 0: 481s *** Elapsed wall time = 0.043072 seconds 481s *** |--> S.join = 0.001005 seconds 481s *** |--> S.solve = 0.017505 seconds 481s *** |--> S.split = 0.001703 seconds 481s *** |--> Tensor update = 0.02275 seconds 481s *** |--> create = 0.004377 seconds 481s *** |--> destroy = 0.001492 seconds 481s *** |--> disk write = 0.0088 seconds 481s *** |--> disk read = 0.006213 seconds 481s *** |--> calc = 0.001804 seconds 481s *** Disk write bandwidth = 31.7495519464666 MB/s 481s *** Disk read bandwidth = 52.8372103477587 MB/s 481s *** Minimum energy = -39.8067888343018 481s *** Maximum discarded weight = 3.72127659879412e-06 481s *** Energy difference with respect to previous leftright sweep = 39.8067870163091 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -39.8067870163091 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.8067870163094 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -39.8067870163068 481s Stats: nIt(DAVIDSON) = 4 481s Energy at sites (4, 5) is -39.8067888343151 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (3, 4) is -39.8068102019405 481s Stats: nIt(DAVIDSON) = 4 481s Energy at sites (2, 3) is -39.8067854951748 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (1, 2) is -39.8067854941498 481s ****************************************************************** 481s *** Information on left sweep 1 of instruction 0: 481s *** Elapsed wall time = 0.038466 seconds 481s *** |--> S.join = 0.00091 seconds 481s *** |--> S.solve = 0.013356 seconds 481s *** |--> S.split = 0.001798 seconds 481s *** |--> Tensor update = 0.022269 seconds 481s *** |--> create = 0.004449 seconds 481s *** |--> destroy = 0.001629 seconds 481s *** |--> disk write = 0.008744 seconds 481s *** |--> disk read = 0.005412 seconds 481s *** |--> calc = 0.001976 seconds 481s *** Disk write bandwidth = 31.8220091433233 MB/s 481s *** Disk read bandwidth = 51.6252877178319 MB/s 481s *** Minimum energy = -39.8068102019405 481s *** Maximum discarded weight = 3.71918568842006e-06 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (0, 1) is -39.8067854941161 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (1, 2) is -39.8067854941498 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (2, 3) is -39.806785495177 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (3, 4) is -39.8068101064213 481s Stats: nIt(DAVIDSON) = 5 481s Energy at sites (4, 5) is -39.8067888433653 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (5, 6) is -39.8067870282498 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.806787028237 481s ****************************************************************** 481s *** Information on right sweep 1 of instruction 0: 481s *** Elapsed wall time = 0.038958 seconds 481s *** |--> S.join = 0.001249 seconds 481s *** |--> S.solve = 0.01355 seconds 481s *** |--> S.split = 0.001832 seconds 481s *** |--> Tensor update = 0.022179 seconds 481s *** |--> create = 0.004411 seconds 481s *** |--> destroy = 0.001547 seconds 481s *** |--> disk write = 0.008771 seconds 481s *** |--> disk read = 0.005649 seconds 481s *** |--> calc = 0.001739 seconds 481s *** Disk write bandwidth = 31.8545270925671 MB/s 481s *** Disk read bandwidth = 49.2567973002689 MB/s 481s *** Minimum energy = -39.8068101064213 481s *** Maximum discarded weight = 3.71469257425103e-06 481s *** Energy difference with respect to previous leftright sweep = 1.19278951160595e-08 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -39.8067870282359 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.8067870282355 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -39.8067870282329 481s Stats: nIt(DAVIDSON) = 4 481s Energy at sites (4, 5) is -39.806788843345 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (3, 4) is -39.8068101065021 481s Stats: nIt(DAVIDSON) = 4 481s Energy at sites (2, 3) is -39.8067854944873 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (1, 2) is -39.8067854933321 481s ****************************************************************** 481s *** Information on left sweep 2 of instruction 0: 481s *** Elapsed wall time = 0.037718 seconds 481s *** |--> S.join = 0.000923 seconds 481s *** |--> S.solve = 0.013134 seconds 481s *** |--> S.split = 0.00183 seconds 481s *** |--> Tensor update = 0.021667 seconds 481s *** |--> create = 0.004243 seconds 481s *** |--> destroy = 0.001519 seconds 481s *** |--> disk write = 0.008421 seconds 481s *** |--> disk read = 0.005521 seconds 481s *** |--> calc = 0.001903 seconds 481s *** Disk write bandwidth = 33.007255855896 MB/s 481s *** Disk read bandwidth = 50.6060599762554 MB/s 481s *** Minimum energy = -39.8068101065021 481s *** Maximum discarded weight = 3.71484306987452e-06 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (0, 1) is -39.8067854932973 481s Stats: nIt(DAVIDSON) = 2 481s Energy at sites (1, 2) is -39.8067854933321 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (2, 3) is -39.80678549449 481s Stats: nIt(DAVIDSON) = 6 481s Energy at sites (3, 4) is -39.8068101000048 481s Stats: nIt(DAVIDSON) = 5 481s Energy at sites (4, 5) is -39.8067888433791 481s Stats: nIt(DAVIDSON) = 3 481s Energy at sites (5, 6) is -39.8067870283225 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.806787028312 481s ****************************************************************** 481s *** Information on right sweep 2 of instruction 0: 481s *** Elapsed wall time = 0.038882 seconds 481s *** |--> S.join = 0.000815 seconds 481s *** |--> S.solve = 0.01381 seconds 481s *** |--> S.split = 0.00217 seconds 481s *** |--> Tensor update = 0.021939 seconds 481s *** |--> create = 0.004671 seconds 481s *** |--> destroy = 0.00161 seconds 481s *** |--> disk write = 0.008499 seconds 481s *** |--> disk read = 0.005397 seconds 481s *** |--> calc = 0.001692 seconds 481s *** Disk write bandwidth = 32.873991896565 MB/s 481s *** Disk read bandwidth = 51.5015937673708 MB/s 481s *** Minimum energy = -39.8068101000048 481s *** Maximum discarded weight = 3.71526625994833e-06 481s *** Energy difference with respect to previous leftright sweep = 7.5026207468909e-11 481s ****************************************************************** 481s *** Information on completed instruction 0: 481s *** The reduced virtual dimension DSU(2) = 30 481s *** The total number of reduced MPS variables = 1171 481s *** Minimum energy encountered during all instructions = -39.8068102019405 481s *** Minimum energy encountered during the last sweep = -39.8068101000048 481s *** Maximum discarded weight during the last sweep = 3.71526625994833e-06 481s ****************************************************************** 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (7, 8) is -39.8067870283106 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (6, 7) is -39.8067870283106 481s Stats: nIt(DAVIDSON) = 1 481s Energy at sites (5, 6) is -39.8067870283106 482s Stats: nIt(DAVIDSON) = 4 482s Energy at sites (4, 5) is -39.8067888433587 482s Stats: nIt(DAVIDSON) = 6 482s Energy at sites (3, 4) is -39.8068129880041 482s Stats: nIt(DAVIDSON) = 4 482s Energy at sites (2, 3) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -39.8068131148422 482s ****************************************************************** 482s *** Information on left sweep 0 of instruction 1: 482s *** Elapsed wall time = 0.046597 seconds 482s *** |--> S.join = 0.000922 seconds 482s *** |--> S.solve = 0.01727 seconds 482s *** |--> S.split = 0.002053 seconds 482s *** |--> Tensor update = 0.026221 seconds 482s *** |--> create = 0.004572 seconds 482s *** |--> destroy = 0.001695 seconds 482s *** |--> disk write = 0.010843 seconds 482s *** |--> disk read = 0.005385 seconds 482s *** |--> calc = 0.003662 seconds 482s *** Disk write bandwidth = 80.0857747996259 MB/s 482s *** Disk read bandwidth = 51.8841331715703 MB/s 482s *** Minimum energy = -39.8068131148422 482s *** Maximum discarded weight = 0 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (0, 1) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (4, 5) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -39.8068131148423 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (6, 7) is -39.8068131148422 482s ****************************************************************** 482s *** Information on right sweep 0 of instruction 1: 482s *** Elapsed wall time = 0.0338310000000001 seconds 482s *** |--> S.join = 0.000906 seconds 482s *** |--> S.solve = 0.005669 seconds 482s *** |--> S.split = 0.001883 seconds 482s *** |--> Tensor update = 0.02524 seconds 482s *** |--> create = 0.004582 seconds 482s *** |--> destroy = 0.001657 seconds 482s *** |--> disk write = 0.009782 seconds 482s *** |--> disk read = 0.0060320000000001 seconds 482s *** |--> calc = 0.00311 seconds 482s *** Disk write bandwidth = 88.889231786141 MB/s 482s *** Disk read bandwidth = 143.960553075651 MB/s 482s *** Minimum energy = -39.8068131148423 482s *** Maximum discarded weight = 0 482s *** Energy difference with respect to previous leftright sweep = 2.60865301342506e-05 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (7, 8) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (6, 7) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (4, 5) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -39.8068131148422 482s ****************************************************************** 482s *** Information on left sweep 1 of instruction 1: 482s *** Elapsed wall time = 0.033833 seconds 482s *** |--> S.join = 0.00093 seconds 482s *** |--> S.solve = 0.005535 seconds 482s *** |--> S.split = 0.002012 seconds 482s *** |--> Tensor update = 0.025257 seconds 482s *** |--> create = 0.004335 seconds 482s *** |--> destroy = 0.001673 seconds 482s *** |--> disk write = 0.009652 seconds 482s *** |--> disk read = 0.006025 seconds 482s *** |--> calc = 0.003501 seconds 482s *** Disk write bandwidth = 89.9678881218757 MB/s 482s *** Disk read bandwidth = 144.31775358208 MB/s 482s *** Minimum energy = -39.8068131148422 482s *** Maximum discarded weight = 0 482s ****************************************************************** 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (0, 1) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (1, 2) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (2, 3) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (3, 4) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (4, 5) is -39.8068131148421 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (5, 6) is -39.8068131148422 482s Stats: nIt(DAVIDSON) = 1 482s Energy at sites (6, 7) is -39.8068131148422 482s ****************************************************************** 482s *** Information on right sweep 1 of instruction 1: 482s *** Elapsed wall time = 0.034471 seconds 482s *** |--> S.join = 0.000994 seconds 482s *** |--> S.solve = 0.005976 seconds 482s *** |--> S.split = 0.002124 seconds 482s *** |--> Tensor update = 0.02525 seconds 482s *** |--> create = 0.00438 seconds 482s *** |--> destroy = 0.001637 seconds 482s *** |--> disk write = 0.009961 seconds 482s *** |--> disk read = 0.006057 seconds 482s *** |--> calc = 0.003153 seconds 482s *** Disk write bandwidth = 87.2918848842517 MB/s 482s *** Disk read bandwidth = 143.366362250676 MB/s 482s *** Minimum energy = -39.8068131148422 482s *** Maximum discarded weight = 0 482s *** Energy difference with respect to previous leftright sweep = 0 482s ****************************************************************** 482s *** Information on completed instruction 1: 482s *** The reduced virtual dimension DSU(2) = 1000 482s *** The total number of reduced MPS variables = 3039 482s *** Minimum energy encountered during all instructions = -39.8068131148423 482s *** Minimum energy encountered during the last sweep = -39.8068131148422 482s *** Maximum discarded weight during the last sweep = 0 482s ****************************************************************** 482s ******************************************** 482s *** 2-RDM and Correlations calculation *** 482s ******************************************** 482s N(N-1) = 90 482s Double trace of DMRG 2-RDM = 90.0000000000001 482s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148424 482s NOON of irrep A1 = [ 1.99996665503839 , 1.98461561889836 , 1.97509346898032 , 0.0231250680261493 , 0.0207621006866417 ]. 482s NOON of irrep B1 = [ 1.97509347183782 , 0.0231250723249774 ]. 482s NOON of irrep B2 = [ 1.97509347188014 , 0.0231250723272176 ]. 482s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264742215249 , 0.084758283241775 , 0.12093437256946 , 0.113929828678452 , 0.107031839973419 , 0.108124274021487 , 0.103689942679712 , 0.108124273975528 , 0.103689942741978 ]. 482s Idistance(0) = 0.834026525717866 482s Idistance(1) = 2.0521040384699 482s Idistance(2) = 7.4439798894519 482s *************************************************** 482s *** Timing information 2-RDM and Correlations *** 482s *************************************************** 482s *** Elapsed wall time = 0.068263 seconds 482s *** |--> MPS gauge change = 0.001979 seconds 482s *** |--> Diagram calc = 0.006606 seconds 482s *** |--> Tensor update = 0.059211 seconds 482s *** |--> create = 0.009975 seconds 482s *** |--> destroy = 0.003372 seconds 482s *** |--> disk write = 0.023101 seconds 482s *** |--> disk read = 0.014434 seconds 482s *** |--> calc = 0.008079 seconds 482s *** Disk write bandwidth = 76.1413640271255 MB/s 482s *** Disk read bandwidth = 121.860998364322 MB/s 482s *************************************************** 482s FCI::Startup : Number of variables in the FCI vector = 4076 482s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 482s FCI::matvec : Wall time = 0.009741 seconds 482s FCI::matvec : Wall time = 0.010083 seconds 482s FCI::matvec : Wall time = 0.009691 seconds 482s FCI::matvec : Wall time = 0.008616 seconds 482s FCI::matvec : Wall time = 0.010793 seconds 482s FCI::matvec : Wall time = 0.009048 seconds 482s FCI::matvec : Wall time = 0.010615 seconds 482s FCI::matvec : Wall time = 0.010726 seconds 482s FCI::matvec : Wall time = 0.009098 seconds 482s FCI::matvec : Wall time = 0.008795 seconds 482s FCI::matvec : Wall time = 0.008711 seconds 482s FCI::matvec : Wall time = 0.011158 seconds 482s FCI::matvec : Wall time = 0.008923 seconds 482s FCI::matvec : Wall time = 0.008765 seconds 482s FCI::matvec : Wall time = 0.008843 seconds 482s FCI::matvec : Wall time = 0.008914 seconds 482s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 482s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -3.982156042849e-19 and intended S(S+1) = 0 482s FCI::Fill2RDM : Wall time = 0.046289 seconds 482s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 482s Info on DMRG::operators rm call to system: 0 482s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1956535008209906e-06 482s ================> Did test 3 succeed : yes 482s 482s autopkgtest [19:28:26]: test pytest: -----------------------] 486s pytest PASS 486s autopkgtest [19:28:30]: test pytest: - - - - - - - - - - results - - - - - - - - - - 490s autopkgtest [19:28:34]: test bintest: preparing testbed 492s Reading package lists... 493s Building dependency tree... 493s Reading state information... 493s Solving dependencies... 494s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 505s autopkgtest [19:28:49]: test bintest: [----------------------- 507s 507s SRCDIR="$(pwd)" 507s cd $AUTOPKGTEST_TMP 507s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 507s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 507s 507s chemps2 --file=bintest.input 507s 507s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 507s 507s FCIDUMP = N2.CCPVDZ.FCIDUMP 507s GROUP = d2h 507s MULTIPLICITY = 1 507s NELECTRONS = 14 507s IRREP = Ag 507s EXCITATION = 0 507s SWEEP_STATES = [ 500 ; 1000 ] 507s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 507s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 507s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 507s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 507s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 507s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 507s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 507s SCF_STATE_AVG = FALSE 507s SCF_DIIS_THR = 0.01 507s SCF_GRAD_THR = 1e-07 507s SCF_MAX_ITER = 50 507s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 507s SCF_MOLDEN = 507s CASPT2_CALC = TRUE 507s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 507s CASPT2_IPEA = 0 507s CASPT2_IMAG = 0 507s CASPT2_CHECKPT = TRUE 507s CASPT2_CUMUL = FALSE 507s PRINT_CORR = FALSE 507s TMP_FOLDER = /tmp 507s 507s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 507s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 507s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 507s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 507s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 507s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 507s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 507s EdmistonRuedenberg::Optimize : Cost function at start = 6.25156629643461 507s Cost function at stop = 6.9996651547146 507s Gradient norm = 4.15931952808107e-14 after 9 iterations. 507s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.402179986240456 507s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653997 507s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 507s 507s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 507s Copyright (C) 2013-2021 Sebastian Wouters 507s 507s This program is free software; you can redistribute it and/or modify 507s it under the terms of the GNU General Public License as published by 507s the Free Software Foundation; either version 2 of the License, or 507s (at your option) any later version. 507s 507s This program is distributed in the hope that it will be useful, 507s but WITHOUT ANY WARRANTY; without even the implied warranty of 507s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 507s GNU General Public License for more details. 507s 507s You should have received a copy of the GNU General Public License along 507s with this program; if not, write to the Free Software Foundation, Inc., 507s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 507s 507s Stats: nIt(DAVIDSON) = 8 507s Energy at sites (10, 11) is -102.645100325318 508s Stats: nIt(DAVIDSON) = 14 508s Energy at sites (9, 10) is -102.957071220182 508s Stats: nIt(DAVIDSON) = 18 508s Energy at sites (8, 9) is -103.89626924793 508s Stats: nIt(DAVIDSON) = 19 508s Energy at sites (7, 8) is -105.374967887282 508s Stats: nIt(DAVIDSON) = 28 508s Energy at sites (6, 7) is -107.939890043765 509s Stats: nIt(DAVIDSON) = 36 509s Energy at sites (5, 6) is -109.099685486811 510s Stats: nIt(DAVIDSON) = 7 510s Energy at sites (4, 5) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (3, 4) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (2, 3) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (1, 2) is -109.099687575552 510s ****************************************************************** 510s *** Information on left sweep 0 of instruction 0: 510s *** Elapsed wall time = 2.375369 seconds 510s *** |--> S.join = 0.002389 seconds 510s *** |--> S.solve = 2.195967 seconds 510s *** |--> S.split = 0.012877 seconds 510s *** |--> Tensor update = 0.163829 seconds 510s *** |--> create = 0.024565 seconds 510s *** |--> destroy = 0.005372 seconds 510s *** |--> disk write = 0.051447 seconds 510s *** |--> disk read = 0.021289 seconds 510s *** |--> calc = 0.061015 seconds 510s *** Disk write bandwidth = 368.43834640352 MB/s 510s *** Disk read bandwidth = 890.507918234255 MB/s 510s *** Minimum energy = -109.099687575552 510s *** Maximum discarded weight = 0 510s ****************************************************************** 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (0, 1) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (1, 2) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (2, 3) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (3, 4) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (4, 5) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (5, 6) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (6, 7) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (7, 8) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (8, 9) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (9, 10) is -109.099687575552 510s ****************************************************************** 510s *** Information on right sweep 0 of instruction 0: 510s *** Elapsed wall time = 0.302613 seconds 510s *** |--> S.join = 0.002643 seconds 510s *** |--> S.solve = 0.107986 seconds 510s *** |--> S.split = 0.012397 seconds 510s *** |--> Tensor update = 0.179224 seconds 510s *** |--> create = 0.023611 seconds 510s *** |--> destroy = 0.006383 seconds 510s *** |--> disk write = 0.062624 seconds 510s *** |--> disk read = 0.023447 seconds 510s *** |--> calc = 0.062995 seconds 510s *** Disk write bandwidth = 302.727757270201 MB/s 510s *** Disk read bandwidth = 808.421017930732 MB/s 510s *** Minimum energy = -109.099687575552 510s *** Maximum discarded weight = 0 510s *** Energy difference with respect to previous leftright sweep = 109.099687575552 510s ****************************************************************** 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (10, 11) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (9, 10) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (8, 9) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (7, 8) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (6, 7) is -109.099687575552 510s Stats: nIt(DAVIDSON) = 1 510s Energy at sites (5, 6) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (4, 5) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (3, 4) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (2, 3) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (1, 2) is -109.099687575552 511s ****************************************************************** 511s *** Information on left sweep 1 of instruction 0: 511s *** Elapsed wall time = 0.585031 seconds 511s *** |--> S.join = 0.006363 seconds 511s *** |--> S.solve = 0.160879 seconds 511s *** |--> S.split = 0.02633 seconds 511s *** |--> Tensor update = 0.39071 seconds 511s *** |--> create = 0.024576 seconds 511s *** |--> destroy = 0.006205 seconds 511s *** |--> disk write = 0.149924 seconds 511s *** |--> disk read = 0.027081 seconds 511s *** |--> calc = 0.182727 seconds 511s *** Disk write bandwidth = 126.431042444318 MB/s 511s *** Disk read bandwidth = 700.048856072119 MB/s 511s *** Minimum energy = -109.099687575552 511s *** Maximum discarded weight = 0 511s ****************************************************************** 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (0, 1) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (1, 2) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (2, 3) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (3, 4) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (4, 5) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (5, 6) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (6, 7) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (7, 8) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (8, 9) is -109.099687575552 511s Stats: nIt(DAVIDSON) = 1 511s Energy at sites (9, 10) is -109.099687575552 511s ****************************************************************** 511s *** Information on right sweep 1 of instruction 0: 511s *** Elapsed wall time = 0.282213 seconds 511s *** |--> S.join = 0.002398 seconds 511s *** |--> S.solve = 0.107661 seconds 511s *** |--> S.split = 0.012198 seconds 511s *** |--> Tensor update = 0.159672 seconds 511s *** |--> create = 0.024462 seconds 511s *** |--> destroy = 0.00472 seconds 511s *** |--> disk write = 0.045621 seconds 511s *** |--> disk read = 0.021159 seconds 511s *** |--> calc = 0.063593 seconds 511s *** Disk write bandwidth = 415.554746088185 MB/s 511s *** Disk read bandwidth = 895.838537143621 MB/s 511s *** Minimum energy = -109.099687575552 511s *** Maximum discarded weight = 0 511s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 511s ****************************************************************** 511s *** Information on completed instruction 0: 511s *** The reduced virtual dimension DSU(2) = 500 511s *** The total number of reduced MPS variables = 42088 511s *** Minimum energy encountered during all instructions = -109.099687575552 511s *** Minimum energy encountered during the last sweep = -109.099687575552 511s *** Maximum discarded weight during the last sweep = 0 511s ****************************************************************** 511s Stats: nIt(DAVIDSON) = 6 511s Energy at sites (10, 11) is -109.099687575553 511s Stats: nIt(DAVIDSON) = 8 511s Energy at sites (9, 10) is -109.099687575555 511s Stats: nIt(DAVIDSON) = 9 511s Energy at sites (8, 9) is -109.099687575557 511s Stats: nIt(DAVIDSON) = 12 511s Energy at sites (7, 8) is -109.099687575559 511s Stats: nIt(DAVIDSON) = 15 511s Energy at sites (6, 7) is -109.099687575566 512s Stats: nIt(DAVIDSON) = 15 512s Energy at sites (5, 6) is -109.099687575572 512s Stats: nIt(DAVIDSON) = 9 512s Energy at sites (4, 5) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (3, 4) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (2, 3) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (1, 2) is -109.099687575573 512s ****************************************************************** 512s *** Information on left sweep 0 of instruction 1: 512s *** Elapsed wall time = 1.344382 seconds 512s *** |--> S.join = 0.002505 seconds 512s *** |--> S.solve = 1.160835 seconds 512s *** |--> S.split = 0.012673 seconds 512s *** |--> Tensor update = 0.168103 seconds 512s *** |--> create = 0.024121 seconds 512s *** |--> destroy = 0.005624 seconds 512s *** |--> disk write = 0.054765 seconds 512s *** |--> disk read = 0.021631 seconds 512s *** |--> calc = 0.06183 seconds 512s *** Disk write bandwidth = 346.116088878332 MB/s 512s *** Disk read bandwidth = 876.428416221583 MB/s 512s *** Minimum energy = -109.099687575573 512s *** Maximum discarded weight = 0 512s ****************************************************************** 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (0, 1) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (1, 2) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (2, 3) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (3, 4) is -109.099687575573 512s Stats: nIt(DAVIDSON) = 1 512s Energy at sites (4, 5) is -109.099687575573 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (5, 6) is -109.099687575573 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (6, 7) is -109.099687575573 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (7, 8) is -109.099687575573 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (8, 9) is -109.099687575573 513s Stats: nIt(DAVIDSON) = 1 513s Energy at sites (9, 10) is -109.099687575573 513s ****************************************************************** 513s *** Information on right sweep 0 of instruction 1: 513s *** Elapsed wall time = 0.288146 seconds 513s *** |--> S.join = 0.003023 seconds 513s *** |--> S.solve = 0.1082 seconds 513s *** |--> S.split = 0.012108 seconds 513s *** |--> Tensor update = 0.164539 seconds 513s *** |--> create = 0.02443 seconds 513s *** |--> destroy = 0.006056 seconds 513s *** |--> disk write = 0.049787 seconds 513s *** |--> disk read = 0.021856 seconds 513s *** |--> calc = 0.062293 seconds 513s *** Disk write bandwidth = 380.782595281681 MB/s 513s *** Disk read bandwidth = 867.269747777355 MB/s 513s *** Minimum energy = -109.099687575573 513s *** Maximum discarded weight = 0 513s *** Energy difference with respect to previous leftright sweep = 2.06199501917581e-11 513s ****************************************************************** 513s *** Information on completed instruction 1: 513s *** The reduced virtual dimension DSU(2) = 1000 513s *** The total number of reduced MPS variables = 42088 513s *** Minimum energy encountered during all instructions = -109.099687575573 513s *** Minimum energy encountered during the last sweep = -109.099687575573 513s *** Maximum discarded weight during the last sweep = 0 513s ****************************************************************** 513s ******************************************** 513s *** 2-RDM and Correlations calculation *** 513s ******************************************** 513s N(N-1) = 90 513s Double trace of DMRG 2-RDM = 90.0000000000003 513s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 513s NOON of irrep Ag = [ 1.99138016939337 , 1.97745435178511 , 0.0088188283271585 , 0.00388042269326047 ]. 513s NOON of irrep B2g = [ 0.0590230249080132 ]. 513s NOON of irrep B3g = [ 0.059023024908014 ]. 513s NOON of irrep B1u = [ 1.97882815432468 , 0.0197796460315272 , 0.00616290734203992 , 0.000472709373669998 ]. 513s NOON of irrep B2u = [ 1.9475883804566 ]. 513s NOON of irrep B3u = [ 1.9475883804566 ]. 513s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.11065680508651 , 0.843681999451839 , 1.34276475236696 , 1.21039928047047 , 0.219549550728512 , 0.219549550728513 , 0.651846653709335 , 1.11454423407867 , 1.38528984303568 , 0.840595716061087 , 0.205893588662292 , 0.205893588662287 ]. 513s Idistance(0) = 8.15621982460364 513s Idistance(1) = 11.0193854279938 513s Idistance(2) = 19.3884485861797 513s *************************************************** 513s *** Timing information 2-RDM and Correlations *** 513s *************************************************** 513s *** Elapsed wall time = 0.52424 seconds 513s *** |--> MPS gauge change = 0.005038 seconds 513s *** |--> Diagram calc = 0.10651 seconds 513s *** |--> Tensor update = 0.411029 seconds 513s *** |--> create = 0.05065 seconds 513s *** |--> destroy = 0.012102 seconds 513s *** |--> disk write = 0.107844 seconds 513s *** |--> disk read = 0.047342 seconds 513s *** |--> calc = 0.192653 seconds 513s *** Disk write bandwidth = 351.776324527863 MB/s 513s *** Disk read bandwidth = 801.338472020253 MB/s 513s *************************************************** 513s Info on DMRG::operators rm call to system: 0 513s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383311 513s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 513s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996938009 513s EdmistonRuedenberg::Optimize : Cost function at start = 6.71078611142034 513s Cost function at stop = 7.43226221253616 513s Gradient norm = 5.52120631907922e-15 after 9 iterations. 513s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.290847108143613 513s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659833202 513s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 513s 513s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 513s Copyright (C) 2013-2021 Sebastian Wouters 513s 513s This program is free software; you can redistribute it and/or modify 513s it under the terms of the GNU General Public License as published by 513s the Free Software Foundation; either version 2 of the License, or 513s (at your option) any later version. 513s 513s This program is distributed in the hope that it will be useful, 513s but WITHOUT ANY WARRANTY; without even the implied warranty of 513s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 513s GNU General Public License for more details. 513s 513s You should have received a copy of the GNU General Public License along 513s with this program; if not, write to the Free Software Foundation, Inc., 513s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 513s 513s Stats: nIt(DAVIDSON) = 8 513s Energy at sites (10, 11) is -102.714697129422 513s Stats: nIt(DAVIDSON) = 13 513s Energy at sites (9, 10) is -103.231450228422 513s Stats: nIt(DAVIDSON) = 13 513s Energy at sites (8, 9) is -103.926439231989 513s Stats: nIt(DAVIDSON) = 18 513s Energy at sites (7, 8) is -105.681667123146 514s Stats: nIt(DAVIDSON) = 28 514s Energy at sites (6, 7) is -107.7647483421 515s Stats: nIt(DAVIDSON) = 32 515s Energy at sites (5, 6) is -109.143309322262 515s Stats: nIt(DAVIDSON) = 8 515s Energy at sites (4, 5) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.143312452715 516s ****************************************************************** 516s *** Information on left sweep 0 of instruction 0: 516s *** Elapsed wall time = 2.239789 seconds 516s *** |--> S.join = 0.002455 seconds 516s *** |--> S.solve = 2.064159 seconds 516s *** |--> S.split = 0.012569 seconds 516s *** |--> Tensor update = 0.16031 seconds 516s *** |--> create = 0.023296 seconds 516s *** |--> destroy = 0.005761 seconds 516s *** |--> disk write = 0.046864 seconds 516s *** |--> disk read = 0.022045 seconds 516s *** |--> calc = 0.0622410000000001 seconds 516s *** Disk write bandwidth = 404.469264412382 MB/s 516s *** Disk read bandwidth = 859.969293322253 MB/s 516s *** Minimum energy = -109.143312452715 516s *** Maximum discarded weight = 0 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (0, 1) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (4, 5) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (5, 6) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (6, 7) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (7, 8) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (8, 9) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (9, 10) is -109.143312452715 516s ****************************************************************** 516s *** Information on right sweep 0 of instruction 0: 516s *** Elapsed wall time = 0.285253 seconds 516s *** |--> S.join = 0.002396 seconds 516s *** |--> S.solve = 0.106906 seconds 516s *** |--> S.split = 0.012419 seconds 516s *** |--> Tensor update = 0.163275 seconds 516s *** |--> create = 0.023546 seconds 516s *** |--> destroy = 0.005 seconds 516s *** |--> disk write = 0.04978 seconds 516s *** |--> disk read = 0.022524 seconds 516s *** |--> calc = 0.062314 seconds 516s *** Disk write bandwidth = 380.836140443734 MB/s 516s *** Disk read bandwidth = 841.548908161156 MB/s 516s *** Minimum energy = -109.143312452715 516s *** Maximum discarded weight = 0 516s *** Energy difference with respect to previous leftright sweep = 109.143312452715 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (10, 11) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (9, 10) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (8, 9) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (7, 8) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (6, 7) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (5, 6) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (4, 5) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.143312452715 516s ****************************************************************** 516s *** Information on left sweep 1 of instruction 0: 516s *** Elapsed wall time = 0.287216 seconds 516s *** |--> S.join = 0.002792 seconds 516s *** |--> S.solve = 0.109692 seconds 516s *** |--> S.split = 0.012968 seconds 516s *** |--> Tensor update = 0.16151 seconds 516s *** |--> create = 0.024471 seconds 516s *** |--> destroy = 0.005248 seconds 516s *** |--> disk write = 0.049748 seconds 516s *** |--> disk read = 0.020978 seconds 516s *** |--> calc = 0.060956 seconds 516s *** Disk write bandwidth = 381.021299497907 MB/s 516s *** Disk read bandwidth = 903.70974693913 MB/s 516s *** Minimum energy = -109.143312452715 516s *** Maximum discarded weight = 0 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (0, 1) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (1, 2) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (2, 3) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (3, 4) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (4, 5) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (5, 6) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (6, 7) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (7, 8) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (8, 9) is -109.143312452715 516s Stats: nIt(DAVIDSON) = 1 516s Energy at sites (9, 10) is -109.143312452715 516s ****************************************************************** 516s *** Information on right sweep 1 of instruction 0: 516s *** Elapsed wall time = 0.286336 seconds 516s *** |--> S.join = 0.002751 seconds 516s *** |--> S.solve = 0.108802 seconds 516s *** |--> S.split = 0.012493 seconds 516s *** |--> Tensor update = 0.161969 seconds 516s *** |--> create = 0.023507 seconds 516s *** |--> destroy = 0.005114 seconds 516s *** |--> disk write = 0.047911 seconds 516s *** |--> disk read = 0.02259 seconds 516s *** |--> calc = 0.062738 seconds 516s *** Disk write bandwidth = 395.692493817475 MB/s 516s *** Disk read bandwidth = 839.090199531734 MB/s 516s *** Minimum energy = -109.143312452715 516s *** Maximum discarded weight = 0 516s *** Energy difference with respect to previous leftright sweep = 5.6843418860808e-14 516s ****************************************************************** 516s *** Information on completed instruction 0: 516s *** The reduced virtual dimension DSU(2) = 500 516s *** The total number of reduced MPS variables = 42088 516s *** Minimum energy encountered during all instructions = -109.143312452715 516s *** Minimum energy encountered during the last sweep = -109.143312452715 516s *** Maximum discarded weight during the last sweep = 0 516s ****************************************************************** 516s Stats: nIt(DAVIDSON) = 6 516s Energy at sites (10, 11) is -109.143312452716 516s Stats: nIt(DAVIDSON) = 9 516s Energy at sites (9, 10) is -109.143312452719 516s Stats: nIt(DAVIDSON) = 9 516s Energy at sites (8, 9) is -109.14331245272 516s Stats: nIt(DAVIDSON) = 11 516s Energy at sites (7, 8) is -109.143312452722 517s Stats: nIt(DAVIDSON) = 14 517s Energy at sites (6, 7) is -109.143312452724 517s Stats: nIt(DAVIDSON) = 14 517s Energy at sites (5, 6) is -109.143312452727 518s Stats: nIt(DAVIDSON) = 8 518s Energy at sites (4, 5) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (3, 4) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (2, 3) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (1, 2) is -109.143312452728 518s ****************************************************************** 518s *** Information on left sweep 0 of instruction 1: 518s *** Elapsed wall time = 1.301313 seconds 518s *** |--> S.join = 0.002699 seconds 518s *** |--> S.solve = 1.098404 seconds 518s *** |--> S.split = 0.012969 seconds 518s *** |--> Tensor update = 0.186861 seconds 518s *** |--> create = 0.024384 seconds 518s *** |--> destroy = 0.006396 seconds 518s *** |--> disk write = 0.069534 seconds 518s *** |--> disk read = 0.022745 seconds 518s *** |--> calc = 0.063637 seconds 518s *** Disk write bandwidth = 272.601139117869 MB/s 518s *** Disk read bandwidth = 833.502882888066 MB/s 518s *** Minimum energy = -109.143312452728 518s *** Maximum discarded weight = 0 518s ****************************************************************** 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (0, 1) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (1, 2) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (2, 3) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (3, 4) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (4, 5) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (5, 6) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (6, 7) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (7, 8) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (8, 9) is -109.143312452728 518s Stats: nIt(DAVIDSON) = 1 518s Energy at sites (9, 10) is -109.143312452728 518s ****************************************************************** 518s *** Information on right sweep 0 of instruction 1: 518s *** Elapsed wall time = 0.309479 seconds 518s *** |--> S.join = 0.002862 seconds 518s *** |--> S.solve = 0.108518 seconds 518s *** |--> S.split = 0.01251 seconds 518s *** |--> Tensor update = 0.185189 seconds 518s *** |--> create = 0.025712 seconds 518s *** |--> destroy = 0.006359 seconds 518s *** |--> disk write = 0.064102 seconds 518s *** |--> disk read = 0.026377 seconds 518s *** |--> calc = 0.062479 seconds 518s *** Disk write bandwidth = 295.747762492419 MB/s 518s *** Disk read bandwidth = 718.620298268259 MB/s 518s *** Minimum energy = -109.143312452728 518s *** Maximum discarded weight = 0 518s *** Energy difference with respect to previous leftright sweep = 1.27045041153906e-11 518s ****************************************************************** 518s *** Information on completed instruction 1: 518s *** The reduced virtual dimension DSU(2) = 1000 518s *** The total number of reduced MPS variables = 42088 518s *** Minimum energy encountered during all instructions = -109.143312452728 518s *** Minimum energy encountered during the last sweep = -109.143312452728 518s *** Maximum discarded weight during the last sweep = 0 518s ****************************************************************** 518s ******************************************** 518s *** 2-RDM and Correlations calculation *** 518s ******************************************** 519s N(N-1) = 90 519s Double trace of DMRG 2-RDM = 90.0000000000001 519s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 519s NOON of irrep Ag = [ 1.98934081800586 , 1.97543589340329 , 0.00997224133126017 , 0.00429459168759997 ]. 519s NOON of irrep B2g = [ 0.0716418903079957 ]. 519s NOON of irrep B3g = [ 0.0716418903066937 ]. 519s NOON of irrep B1u = [ 1.97776037620488 , 0.022429580180704 , 0.00741953549907582 , 0.000592114463010028 ]. 519s NOON of irrep B2u = [ 1.9347355343059 ]. 519s NOON of irrep B3u = [ 1.93473553430373 ]. 519s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573474 , 1.35495486999133 , 1.17745864479636 , 0.911363901457816 , 0.255601236520445 , 0.255601236516254 , 0.693543029915242 , 1.1322680042857 , 1.38170397640039 , 0.689762987046836 , 0.243176982766532 , 0.243176982772491 ]. 519s Idistance(0) = 8.7669717663346 519s Idistance(1) = 11.6059903472599 519s Idistance(2) = 19.8581211346269 519s *************************************************** 519s *** Timing information 2-RDM and Correlations *** 519s *************************************************** 519s *** Elapsed wall time = 0.51364 seconds 519s *** |--> MPS gauge change = 0.004443 seconds 519s *** |--> Diagram calc = 0.106514 seconds 519s *** |--> Tensor update = 0.401112 seconds 519s *** |--> create = 0.051032 seconds 519s *** |--> destroy = 0.01119 seconds 519s *** |--> disk write = 0.101581 seconds 519s *** |--> disk read = 0.047151 seconds 519s *** |--> calc = 0.18967 seconds 519s *** Disk write bandwidth = 373.465175006968 MB/s 519s *** Disk read bandwidth = 804.584546295578 MB/s 519s *************************************************** 519s Info on DMRG::operators rm call to system: 0 519s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626268472 519s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 519s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947315269 519s EdmistonRuedenberg::Optimize : Cost function at start = 7.07864928115316 519s Cost function at stop = 7.72294718492895 519s Gradient norm = 6.01334354228939e-11 after 9 iterations. 519s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.470595929081666 519s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558194725 519s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 519s 519s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 519s Copyright (C) 2013-2021 Sebastian Wouters 519s 519s This program is free software; you can redistribute it and/or modify 519s it under the terms of the GNU General Public License as published by 519s the Free Software Foundation; either version 2 of the License, or 519s (at your option) any later version. 519s 519s This program is distributed in the hope that it will be useful, 519s but WITHOUT ANY WARRANTY; without even the implied warranty of 519s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 519s GNU General Public License for more details. 519s 519s You should have received a copy of the GNU General Public License along 519s with this program; if not, write to the Free Software Foundation, Inc., 519s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 519s 519s Stats: nIt(DAVIDSON) = 7 519s Energy at sites (10, 11) is -102.44150558124 519s Stats: nIt(DAVIDSON) = 12 519s Energy at sites (9, 10) is -103.058445538615 519s Stats: nIt(DAVIDSON) = 15 519s Energy at sites (8, 9) is -103.57365266216 519s Stats: nIt(DAVIDSON) = 21 519s Energy at sites (7, 8) is -105.53039853285 519s Stats: nIt(DAVIDSON) = 28 519s Energy at sites (6, 7) is -107.697301169023 521s Stats: nIt(DAVIDSON) = 36 521s Energy at sites (5, 6) is -109.149375371307 521s Stats: nIt(DAVIDSON) = 8 521s Energy at sites (4, 5) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (3, 4) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (2, 3) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (1, 2) is -109.149378607068 521s ****************************************************************** 521s *** Information on left sweep 0 of instruction 0: 521s *** Elapsed wall time = 2.463633 seconds 521s *** |--> S.join = 0.002551 seconds 521s *** |--> S.solve = 2.282725 seconds 521s *** |--> S.split = 0.013523 seconds 521s *** |--> Tensor update = 0.164461 seconds 521s *** |--> create = 0.024428 seconds 521s *** |--> destroy = 0.005257 seconds 521s *** |--> disk write = 0.052358 seconds 521s *** |--> disk read = 0.021423 seconds 521s *** |--> calc = 0.060894 seconds 521s *** Disk write bandwidth = 362.027724653766 MB/s 521s *** Disk read bandwidth = 884.937827161885 MB/s 521s *** Minimum energy = -109.149378607068 521s *** Maximum discarded weight = 0 521s ****************************************************************** 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (0, 1) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (1, 2) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (2, 3) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (3, 4) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (4, 5) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (5, 6) is -109.149378607068 521s Stats: nIt(DAVIDSON) = 1 521s Energy at sites (6, 7) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (7, 8) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (8, 9) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (9, 10) is -109.149378607068 522s ****************************************************************** 522s *** Information on right sweep 0 of instruction 0: 522s *** Elapsed wall time = 0.295398 seconds 522s *** |--> S.join = 0.002939 seconds 522s *** |--> S.solve = 0.109686 seconds 522s *** |--> S.split = 0.01286 seconds 522s *** |--> Tensor update = 0.169614 seconds 522s *** |--> create = 0.023701 seconds 522s *** |--> destroy = 0.005504 seconds 522s *** |--> disk write = 0.052664 seconds 522s *** |--> disk read = 0.02406 seconds 522s *** |--> calc = 0.06357 seconds 522s *** Disk write bandwidth = 359.980690249299 MB/s 522s *** Disk read bandwidth = 787.824090084035 MB/s 522s *** Minimum energy = -109.149378607068 522s *** Maximum discarded weight = 0 522s *** Energy difference with respect to previous leftright sweep = 109.149378607068 522s ****************************************************************** 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (10, 11) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (9, 10) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (8, 9) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (7, 8) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (6, 7) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (5, 6) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (4, 5) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (3, 4) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (2, 3) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (1, 2) is -109.149378607068 522s ****************************************************************** 522s *** Information on left sweep 1 of instruction 0: 522s *** Elapsed wall time = 0.294597 seconds 522s *** |--> S.join = 0.002677 seconds 522s *** |--> S.solve = 0.110428 seconds 522s *** |--> S.split = 0.012655 seconds 522s *** |--> Tensor update = 0.168555 seconds 522s *** |--> create = 0.024389 seconds 522s *** |--> destroy = 0.005387 seconds 522s *** |--> disk write = 0.052323 seconds 522s *** |--> disk read = 0.024091 seconds 522s *** |--> calc = 0.062259 seconds 522s *** Disk write bandwidth = 362.269892923225 MB/s 522s *** Disk read bandwidth = 786.933837171104 MB/s 522s *** Minimum energy = -109.149378607068 522s *** Maximum discarded weight = 0 522s ****************************************************************** 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (0, 1) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (1, 2) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (2, 3) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (3, 4) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (4, 5) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (5, 6) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (6, 7) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (7, 8) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (8, 9) is -109.149378607068 522s Stats: nIt(DAVIDSON) = 1 522s Energy at sites (9, 10) is -109.149378607068 522s ****************************************************************** 522s *** Information on right sweep 1 of instruction 0: 522s *** Elapsed wall time = 0.288444 seconds 522s *** |--> S.join = 0.002767 seconds 522s *** |--> S.solve = 0.108122 seconds 522s *** |--> S.split = 0.012563 seconds 522s *** |--> Tensor update = 0.164727 seconds 522s *** |--> create = 0.023932 seconds 522s *** |--> destroy = 0.005468 seconds 522s *** |--> disk write = 0.049288 seconds 522s *** |--> disk read = 0.022875 seconds 522s *** |--> calc = 0.063058 seconds 522s *** Disk write bandwidth = 384.637702306628 MB/s 522s *** Disk read bandwidth = 828.635960980191 MB/s 522s *** Minimum energy = -109.149378607068 522s *** Maximum discarded weight = 0 522s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 522s ****************************************************************** 522s *** Information on completed instruction 0: 522s *** The reduced virtual dimension DSU(2) = 500 522s *** The total number of reduced MPS variables = 42088 522s *** Minimum energy encountered during all instructions = -109.149378607068 522s *** Minimum energy encountered during the last sweep = -109.149378607068 522s *** Maximum discarded weight during the last sweep = 0 522s ****************************************************************** 522s Stats: nIt(DAVIDSON) = 6 522s Energy at sites (10, 11) is -109.149378607069 522s Stats: nIt(DAVIDSON) = 8 522s Energy at sites (9, 10) is -109.149378607073 522s Stats: nIt(DAVIDSON) = 9 522s Energy at sites (8, 9) is -109.149378607074 522s Stats: nIt(DAVIDSON) = 13 522s Energy at sites (7, 8) is -109.149378607075 522s Stats: nIt(DAVIDSON) = 15 522s Energy at sites (6, 7) is -109.149378607079 523s Stats: nIt(DAVIDSON) = 14 523s Energy at sites (5, 6) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 8 523s Energy at sites (4, 5) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (3, 4) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (2, 3) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (1, 2) is -109.149378607082 523s ****************************************************************** 523s *** Information on left sweep 0 of instruction 1: 523s *** Elapsed wall time = 1.293816 seconds 523s *** |--> S.join = 0.002593 seconds 523s *** |--> S.solve = 1.102503 seconds 523s *** |--> S.split = 0.012734 seconds 523s *** |--> Tensor update = 0.17574 seconds 523s *** |--> create = 0.023936 seconds 523s *** |--> destroy = 0.006004 seconds 523s *** |--> disk write = 0.054134 seconds 523s *** |--> disk read = 0.023359 seconds 523s *** |--> calc = 0.068197 seconds 523s *** Disk write bandwidth = 350.150508135772 MB/s 523s *** Disk read bandwidth = 811.593949710564 MB/s 523s *** Minimum energy = -109.149378607082 523s *** Maximum discarded weight = 0 523s ****************************************************************** 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (0, 1) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (1, 2) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (2, 3) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (3, 4) is -109.149378607082 523s Stats: nIt(DAVIDSON) = 1 523s Energy at sites (4, 5) is -109.149378607082 524s Stats: nIt(DAVIDSON) = 1 524s Energy at sites (5, 6) is -109.149378607082 524s Stats: nIt(DAVIDSON) = 1 524s Energy at sites (6, 7) is -109.149378607082 524s Stats: nIt(DAVIDSON) = 1 524s Energy at sites (7, 8) is -109.149378607082 524s Stats: nIt(DAVIDSON) = 1 524s Energy at sites (8, 9) is -109.149378607082 524s Stats: nIt(DAVIDSON) = 1 524s Energy at sites (9, 10) is -109.149378607082 524s ****************************************************************** 524s *** Information on right sweep 0 of instruction 1: 524s *** Elapsed wall time = 0.292009 seconds 524s *** |--> S.join = 0.002688 seconds 524s *** |--> S.solve = 0.107959 seconds 524s *** |--> S.split = 0.012428 seconds 524s *** |--> Tensor update = 0.168609 seconds 524s *** |--> create = 0.023954 seconds 524s *** |--> destroy = 0.005924 seconds 524s *** |--> disk write = 0.052128 seconds 524s *** |--> disk read = 0.023928 seconds 524s *** |--> calc = 0.062568 seconds 524s *** Disk write bandwidth = 363.682149157632 MB/s 524s *** Disk read bandwidth = 792.17016079162 MB/s 524s *** Minimum energy = -109.149378607082 524s *** Maximum discarded weight = 0 524s *** Energy difference with respect to previous leftright sweep = 1.40403244586196e-11 524s ****************************************************************** 524s *** Information on completed instruction 1: 524s *** The reduced virtual dimension DSU(2) = 1000 524s *** The total number of reduced MPS variables = 42088 524s *** Minimum energy encountered during all instructions = -109.149378607082 524s *** Minimum energy encountered during the last sweep = -109.149378607082 524s *** Maximum discarded weight during the last sweep = 0 524s ****************************************************************** 524s ******************************************** 524s *** 2-RDM and Correlations calculation *** 524s ******************************************** 524s N(N-1) = 90 524s Double trace of DMRG 2-RDM = 90 524s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 524s NOON of irrep Ag = [ 1.98861892590083 , 1.97502820963952 , 0.00988280515726043 , 0.00514180126097053 ]. 524s NOON of irrep B2g = [ 0.0701062703865502 ]. 524s NOON of irrep B3g = [ 0.0701062703865225 ]. 524s NOON of irrep B1u = [ 1.97758596088599 , 0.0231015581167415 , 0.00746073420870068 , 0.00158782268128482 ]. 524s NOON of irrep B2u = [ 1.9356898206876 ]. 524s NOON of irrep B3u = [ 1.93568982068804 ]. 524s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974549145 , 1.3714038885414 , 1.28223534089016 , 1.0181079840448 , 0.25250506449469 , 0.252505064494503 , 0.427093499416196 , 1.38495216266746 , 0.872667193522181 , 1.18520320731844 , 0.241122234993802 , 0.241122234993058 ]. 524s Idistance(0) = 8.80571697755495 524s Idistance(1) = 12.294260612637 524s Idistance(2) = 21.9344562356606 524s *************************************************** 524s *** Timing information 2-RDM and Correlations *** 524s *************************************************** 524s *** Elapsed wall time = 0.771449 seconds 524s *** |--> MPS gauge change = 0.037019 seconds 524s *** |--> Diagram calc = 0.128341 seconds 524s *** |--> Tensor update = 0.604399 seconds 524s *** |--> create = 0.0532 seconds 524s *** |--> destroy = 0.030779 seconds 524s *** |--> disk write = 0.13309 seconds 524s *** |--> disk read = 0.089125 seconds 524s *** |--> calc = 0.29776 seconds 524s *** Disk write bandwidth = 285.047456175391 MB/s 524s *** Disk read bandwidth = 425.660206927156 MB/s 524s *************************************************** 524s Info on DMRG::operators rm call to system: 0 525s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125591061214 525s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 525s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831968786 525s EdmistonRuedenberg::Optimize : Cost function at start = 7.5398412446442 525s Cost function at stop = 7.87707191101585 525s Gradient norm = 4.73409358568337e-13 after 7 iterations. 525s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.652485129233611 525s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682801751 525s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 525s 525s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 525s Copyright (C) 2013-2021 Sebastian Wouters 525s 525s This program is free software; you can redistribute it and/or modify 525s it under the terms of the GNU General Public License as published by 525s the Free Software Foundation; either version 2 of the License, or 525s (at your option) any later version. 525s 525s This program is distributed in the hope that it will be useful, 525s but WITHOUT ANY WARRANTY; without even the implied warranty of 525s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 525s GNU General Public License for more details. 525s 525s You should have received a copy of the GNU General Public License along 525s with this program; if not, write to the Free Software Foundation, Inc., 525s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 525s 525s Stats: nIt(DAVIDSON) = 6 525s Energy at sites (10, 11) is -101.352369302255 525s Stats: nIt(DAVIDSON) = 13 525s Energy at sites (9, 10) is -102.018011332964 525s Stats: nIt(DAVIDSON) = 15 525s Energy at sites (8, 9) is -103.414954059706 525s Stats: nIt(DAVIDSON) = 18 525s Energy at sites (7, 8) is -105.219582816385 525s Stats: nIt(DAVIDSON) = 26 525s Energy at sites (6, 7) is -107.92195764579 527s Stats: nIt(DAVIDSON) = 36 527s Energy at sites (5, 6) is -109.150906028078 527s Stats: nIt(DAVIDSON) = 10 527s Energy at sites (4, 5) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (3, 4) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (2, 3) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (1, 2) is -109.150914172578 527s ****************************************************************** 527s *** Information on left sweep 0 of instruction 0: 527s *** Elapsed wall time = 2.448035 seconds 527s *** |--> S.join = 0.003144 seconds 527s *** |--> S.solve = 2.263563 seconds 527s *** |--> S.split = 0.013504 seconds 527s *** |--> Tensor update = 0.167501 seconds 527s *** |--> create = 0.024489 seconds 527s *** |--> destroy = 0.004748 seconds 527s *** |--> disk write = 0.049421 seconds 527s *** |--> disk read = 0.021299 seconds 527s *** |--> calc = 0.067431 seconds 527s *** Disk write bandwidth = 383.54237282576 MB/s 527s *** Disk read bandwidth = 890.089819770368 MB/s 527s *** Minimum energy = -109.150914172578 527s *** Maximum discarded weight = 0 527s ****************************************************************** 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (0, 1) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (1, 2) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (2, 3) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (3, 4) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (4, 5) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (5, 6) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (6, 7) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (7, 8) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (8, 9) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (9, 10) is -109.150914172578 527s ****************************************************************** 527s *** Information on right sweep 0 of instruction 0: 527s *** Elapsed wall time = 0.275744 seconds 527s *** |--> S.join = 0.002217 seconds 527s *** |--> S.solve = 0.105316 seconds 527s *** |--> S.split = 0.013368 seconds 527s *** |--> Tensor update = 0.154542 seconds 527s *** |--> create = 0.023832 seconds 527s *** |--> destroy = 0.004546 seconds 527s *** |--> disk write = 0.043654 seconds 527s *** |--> disk read = 0.020122 seconds 527s *** |--> calc = 0.062261 seconds 527s *** Disk write bandwidth = 434.279174217462 MB/s 527s *** Disk read bandwidth = 942.006142899407 MB/s 527s *** Minimum energy = -109.150914172578 527s *** Maximum discarded weight = 0 527s *** Energy difference with respect to previous leftright sweep = 109.150914172578 527s ****************************************************************** 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (10, 11) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (9, 10) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (8, 9) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (7, 8) is -109.150914172578 527s Stats: nIt(DAVIDSON) = 1 527s Energy at sites (6, 7) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (5, 6) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (4, 5) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (3, 4) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (2, 3) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (1, 2) is -109.150914172578 528s ****************************************************************** 528s *** Information on left sweep 1 of instruction 0: 528s *** Elapsed wall time = 0.312237 seconds 528s *** |--> S.join = 0.002694 seconds 528s *** |--> S.solve = 0.105519 seconds 528s *** |--> S.split = 0.01283 seconds 528s *** |--> Tensor update = 0.190872 seconds 528s *** |--> create = 0.024592 seconds 528s *** |--> destroy = 0.005853 seconds 528s *** |--> disk write = 0.072876 seconds 528s *** |--> disk read = 0.024332 seconds 528s *** |--> calc = 0.063078 seconds 528s *** Disk write bandwidth = 260.100000101843 MB/s 528s *** Disk read bandwidth = 779.139531123174 MB/s 528s *** Minimum energy = -109.150914172578 528s *** Maximum discarded weight = 0 528s ****************************************************************** 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (0, 1) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (1, 2) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (2, 3) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (3, 4) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (4, 5) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (5, 6) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (6, 7) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (7, 8) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (8, 9) is -109.150914172578 528s Stats: nIt(DAVIDSON) = 1 528s Energy at sites (9, 10) is -109.150914172578 528s ****************************************************************** 528s *** Information on right sweep 1 of instruction 0: 528s *** Elapsed wall time = 0.284233 seconds 528s *** |--> S.join = 0.002429 seconds 528s *** |--> S.solve = 0.10505 seconds 528s *** |--> S.split = 0.01255 seconds 528s *** |--> Tensor update = 0.163918 seconds 528s *** |--> create = 0.02415 seconds 528s *** |--> destroy = 0.005522 seconds 528s *** |--> disk write = 0.04997 seconds 528s *** |--> disk read = 0.022381 seconds 528s *** |--> calc = 0.061801 seconds 528s *** Disk write bandwidth = 379.388094282351 MB/s 528s *** Disk read bandwidth = 846.925857085111 MB/s 528s *** Minimum energy = -109.150914172578 528s *** Maximum discarded weight = 0 528s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 528s ****************************************************************** 528s *** Information on completed instruction 0: 528s *** The reduced virtual dimension DSU(2) = 500 528s *** The total number of reduced MPS variables = 42088 528s *** Minimum energy encountered during all instructions = -109.150914172578 528s *** Minimum energy encountered during the last sweep = -109.150914172578 528s *** Maximum discarded weight during the last sweep = 0 528s ****************************************************************** 528s Stats: nIt(DAVIDSON) = 6 528s Energy at sites (10, 11) is -109.150914172583 528s Stats: nIt(DAVIDSON) = 9 528s Energy at sites (9, 10) is -109.150914172591 528s Stats: nIt(DAVIDSON) = 9 528s Energy at sites (8, 9) is -109.150914172593 528s Stats: nIt(DAVIDSON) = 10 528s Energy at sites (7, 8) is -109.150914172594 529s Stats: nIt(DAVIDSON) = 15 529s Energy at sites (6, 7) is -109.150914172598 529s Stats: nIt(DAVIDSON) = 15 529s Energy at sites (5, 6) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 9 529s Energy at sites (4, 5) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (3, 4) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (2, 3) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (1, 2) is -109.150914172603 529s ****************************************************************** 529s *** Information on left sweep 0 of instruction 1: 529s *** Elapsed wall time = 1.295906 seconds 529s *** |--> S.join = 0.002665 seconds 529s *** |--> S.solve = 1.121549 seconds 529s *** |--> S.split = 0.011938 seconds 529s *** |--> Tensor update = 0.159466 seconds 529s *** |--> create = 0.023987 seconds 529s *** |--> destroy = 0.005331 seconds 529s *** |--> disk write = 0.049146 seconds 529s *** |--> disk read = 0.020909 seconds 529s *** |--> calc = 0.05996 seconds 529s *** Disk write bandwidth = 385.68851193224 MB/s 529s *** Disk read bandwidth = 906.692002070355 MB/s 529s *** Minimum energy = -109.150914172603 529s *** Maximum discarded weight = 0 529s ****************************************************************** 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (0, 1) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (1, 2) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (2, 3) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (3, 4) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (4, 5) is -109.150914172603 529s Stats: nIt(DAVIDSON) = 1 529s Energy at sites (5, 6) is -109.150914172603 530s Stats: nIt(DAVIDSON) = 1 530s Energy at sites (6, 7) is -109.150914172603 530s Stats: nIt(DAVIDSON) = 1 530s Energy at sites (7, 8) is -109.150914172603 530s Stats: nIt(DAVIDSON) = 1 530s Energy at sites (8, 9) is -109.150914172603 530s Stats: nIt(DAVIDSON) = 1 530s Energy at sites (9, 10) is -109.150914172603 530s ****************************************************************** 530s *** Information on right sweep 0 of instruction 1: 530s *** Elapsed wall time = 0.278985 seconds 530s *** |--> S.join = 0.002754 seconds 530s *** |--> S.solve = 0.105643 seconds 530s *** |--> S.split = 0.011876 seconds 530s *** |--> Tensor update = 0.158476 seconds 530s *** |--> create = 0.023913 seconds 530s *** |--> destroy = 0.005276 seconds 530s *** |--> disk write = 0.046108 seconds 530s *** |--> disk read = 0.021102 seconds 530s *** |--> calc = 0.0619900000000001 seconds 530s *** Disk write bandwidth = 411.165591031688 MB/s 530s *** Disk read bandwidth = 898.258345532266 MB/s 530s *** Minimum energy = -109.150914172603 530s *** Maximum discarded weight = 0 530s *** Energy difference with respect to previous leftright sweep = 2.52953213930596e-11 530s ****************************************************************** 530s *** Information on completed instruction 1: 530s *** The reduced virtual dimension DSU(2) = 1000 530s *** The total number of reduced MPS variables = 42088 530s *** Minimum energy encountered during all instructions = -109.150914172603 530s *** Minimum energy encountered during the last sweep = -109.150914172603 530s *** Maximum discarded weight during the last sweep = 0 530s ****************************************************************** 530s ******************************************** 530s *** 2-RDM and Correlations calculation *** 530s ******************************************** 530s N(N-1) = 90 530s Double trace of DMRG 2-RDM = 90 530s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 530s NOON of irrep Ag = [ 1.98864246342584 , 1.97519337912855 , 0.00985677964979846 , 0.00495862581954218 ]. 530s NOON of irrep B2g = [ 0.0698373260711767 ]. 530s NOON of irrep B3g = [ 0.0698373260709933 ]. 530s NOON of irrep B1u = [ 1.97763471148 , 0.0232962910519389 , 0.00728450232959323 , 0.00165114695590779 ]. 530s NOON of irrep B2u = [ 1.93590372400828 ]. 530s NOON of irrep B3u = [ 1.93590372400838 ]. 530s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539945 , 1.32233847826534 , 1.37743596601524 , 1.20957616734949 , 0.251680292827614 , 0.251680292827048 , 0.997129133865528 , 1.23868729803701 , 1.38041394514358 , 0.274752993050075 , 0.240397040763771 , 0.24039704076376 ]. 530s Idistance(0) = 8.87873562158808 530s Idistance(1) = 11.81855700025 530s Idistance(2) = 20.4673314650341 530s *************************************************** 530s *** Timing information 2-RDM and Correlations *** 530s *************************************************** 530s *** Elapsed wall time = 0.514224 seconds 530s *** |--> MPS gauge change = 0.004261 seconds 530s *** |--> Diagram calc = 0.105836 seconds 530s *** |--> Tensor update = 0.402506 seconds 530s *** |--> create = 0.05197 seconds 530s *** |--> destroy = 0.011002 seconds 530s *** |--> disk write = 0.101213 seconds 530s *** |--> disk read = 0.045358 seconds 530s *** |--> calc = 0.192573 seconds 530s *** Disk write bandwidth = 374.82305575749 MB/s 530s *** Disk read bandwidth = 836.389742545589 MB/s 530s *************************************************** 530s Info on DMRG::operators rm call to system: 0 530s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925593236 530s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 530s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149157011 530s EdmistonRuedenberg::Optimize : Cost function at start = 7.27859969565245 530s Cost function at stop = 7.91403326247482 530s Gradient norm = 3.8166613244292e-09 after 8 iterations. 530s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.705088493227587 530s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480983787 530s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 530s 530s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 530s Copyright (C) 2013-2021 Sebastian Wouters 530s 530s This program is free software; you can redistribute it and/or modify 530s it under the terms of the GNU General Public License as published by 530s the Free Software Foundation; either version 2 of the License, or 530s (at your option) any later version. 530s 530s This program is distributed in the hope that it will be useful, 530s but WITHOUT ANY WARRANTY; without even the implied warranty of 530s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 530s GNU General Public License for more details. 530s 530s You should have received a copy of the GNU General Public License along 530s with this program; if not, write to the Free Software Foundation, Inc., 530s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 530s 530s Stats: nIt(DAVIDSON) = 8 530s Energy at sites (10, 11) is -101.848382142657 530s Stats: nIt(DAVIDSON) = 13 530s Energy at sites (9, 10) is -102.290539471874 530s Stats: nIt(DAVIDSON) = 18 530s Energy at sites (8, 9) is -103.43167741479 530s Stats: nIt(DAVIDSON) = 20 530s Energy at sites (7, 8) is -105.105471255269 531s Stats: nIt(DAVIDSON) = 27 531s Energy at sites (6, 7) is -107.580446633392 532s Stats: nIt(DAVIDSON) = 39 532s Energy at sites (5, 6) is -109.151011876248 533s Stats: nIt(DAVIDSON) = 11 533s Energy at sites (4, 5) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151034664749 533s ****************************************************************** 533s *** Information on left sweep 0 of instruction 0: 533s *** Elapsed wall time = 2.616059 seconds 533s *** |--> S.join = 0.002229 seconds 533s *** |--> S.solve = 2.435544 seconds 533s *** |--> S.split = 0.012943 seconds 533s *** |--> Tensor update = 0.165021 seconds 533s *** |--> create = 0.023685 seconds 533s *** |--> destroy = 0.004943 seconds 533s *** |--> disk write = 0.050844 seconds 533s *** |--> disk read = 0.020747 seconds 533s *** |--> calc = 0.064706 seconds 533s *** Disk write bandwidth = 372.807953886828 MB/s 533s *** Disk read bandwidth = 913.771777668533 MB/s 533s *** Minimum energy = -109.151034664749 533s *** Maximum discarded weight = 0 533s ****************************************************************** 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (0, 1) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (4, 5) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (5, 6) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (6, 7) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (7, 8) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (8, 9) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (9, 10) is -109.151034664749 533s ****************************************************************** 533s *** Information on right sweep 0 of instruction 0: 533s *** Elapsed wall time = 0.28793 seconds 533s *** |--> S.join = 0.002436 seconds 533s *** |--> S.solve = 0.106518 seconds 533s *** |--> S.split = 0.011956 seconds 533s *** |--> Tensor update = 0.166763 seconds 533s *** |--> create = 0.025071 seconds 533s *** |--> destroy = 0.004892 seconds 533s *** |--> disk write = 0.049845 seconds 533s *** |--> disk read = 0.022212 seconds 533s *** |--> calc = 0.064637 seconds 533s *** Disk write bandwidth = 380.33951391893 MB/s 533s *** Disk read bandwidth = 853.369692392485 MB/s 533s *** Minimum energy = -109.151034664749 533s *** Maximum discarded weight = 0 533s *** Energy difference with respect to previous leftright sweep = 109.151034664749 533s ****************************************************************** 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (10, 11) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (9, 10) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (8, 9) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (7, 8) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (6, 7) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (5, 6) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (4, 5) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151034664749 533s ****************************************************************** 533s *** Information on left sweep 1 of instruction 0: 533s *** Elapsed wall time = 0.283355 seconds 533s *** |--> S.join = 0.002439 seconds 533s *** |--> S.solve = 0.106425 seconds 533s *** |--> S.split = 0.012229 seconds 533s *** |--> Tensor update = 0.162034 seconds 533s *** |--> create = 0.023962 seconds 533s *** |--> destroy = 0.004934 seconds 533s *** |--> disk write = 0.049515 seconds 533s *** |--> disk read = 0.021678 seconds 533s *** |--> calc = 0.06184 seconds 533s *** Disk write bandwidth = 382.814250377095 MB/s 533s *** Disk read bandwidth = 874.528234675204 MB/s 533s *** Minimum energy = -109.151034664749 533s *** Maximum discarded weight = 0 533s ****************************************************************** 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (0, 1) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (1, 2) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (2, 3) is -109.151034664749 533s Stats: nIt(DAVIDSON) = 1 533s Energy at sites (3, 4) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (4, 5) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (5, 6) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (6, 7) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (7, 8) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (8, 9) is -109.151034664749 534s Stats: nIt(DAVIDSON) = 1 534s Energy at sites (9, 10) is -109.151034664749 534s ****************************************************************** 534s *** Information on right sweep 1 of instruction 0: 534s *** Elapsed wall time = 0.284449 seconds 534s *** |--> S.join = 0.002605 seconds 534s *** |--> S.solve = 0.106329 seconds 534s *** |--> S.split = 0.012121 seconds 534s *** |--> Tensor update = 0.163139 seconds 534s *** |--> create = 0.023365 seconds 534s *** |--> destroy = 0.005321 seconds 534s *** |--> disk write = 0.049649 seconds 534s *** |--> disk read = 0.022455 seconds 534s *** |--> calc = 0.062253 seconds 534s *** Disk write bandwidth = 381.840985141474 MB/s 534s *** Disk read bandwidth = 844.134829989841 MB/s 534s *** Minimum energy = -109.151034664749 534s *** Maximum discarded weight = 0 534s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 534s ****************************************************************** 534s *** Information on completed instruction 0: 534s *** The reduced virtual dimension DSU(2) = 500 534s *** The total number of reduced MPS variables = 42088 534s *** Minimum energy encountered during all instructions = -109.151034664749 534s *** Minimum energy encountered during the last sweep = -109.151034664749 534s *** Maximum discarded weight during the last sweep = 0 534s ****************************************************************** 534s Stats: nIt(DAVIDSON) = 6 534s Energy at sites (10, 11) is -109.151034664751 534s Stats: nIt(DAVIDSON) = 8 534s Energy at sites (9, 10) is -109.151034664754 534s Stats: nIt(DAVIDSON) = 9 534s Energy at sites (8, 9) is -109.151034664755 534s Stats: nIt(DAVIDSON) = 10 534s Energy at sites (7, 8) is -109.151034664756 534s Stats: nIt(DAVIDSON) = 16 534s Energy at sites (6, 7) is -109.151034664759 535s Stats: nIt(DAVIDSON) = 16 535s Energy at sites (5, 6) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 9 535s Energy at sites (4, 5) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (3, 4) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (2, 3) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (1, 2) is -109.151034664763 535s ****************************************************************** 535s *** Information on left sweep 0 of instruction 1: 535s *** Elapsed wall time = 1.370938 seconds 535s *** |--> S.join = 0.002512 seconds 535s *** |--> S.solve = 1.197287 seconds 535s *** |--> S.split = 0.012324 seconds 535s *** |--> Tensor update = 0.158569 seconds 535s *** |--> create = 0.023228 seconds 535s *** |--> destroy = 0.004856 seconds 535s *** |--> disk write = 0.049629 seconds 535s *** |--> disk read = 0.021079 seconds 535s *** |--> calc = 0.059691 seconds 535s *** Disk write bandwidth = 381.934909174512 MB/s 535s *** Disk read bandwidth = 899.379622908537 MB/s 535s *** Minimum energy = -109.151034664763 535s *** Maximum discarded weight = 0 535s ****************************************************************** 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (0, 1) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (1, 2) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (2, 3) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (3, 4) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (4, 5) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (5, 6) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (6, 7) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (7, 8) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (8, 9) is -109.151034664763 535s Stats: nIt(DAVIDSON) = 1 535s Energy at sites (9, 10) is -109.151034664763 535s ****************************************************************** 535s *** Information on right sweep 0 of instruction 1: 535s *** Elapsed wall time = 0.283317 seconds 535s *** |--> S.join = 0.002413 seconds 535s *** |--> S.solve = 0.105333 seconds 535s *** |--> S.split = 0.013046 seconds 535s *** |--> Tensor update = 0.162295 seconds 535s *** |--> create = 0.023457 seconds 535s *** |--> destroy = 0.00497 seconds 535s *** |--> disk write = 0.047372 seconds 535s *** |--> disk read = 0.021421 seconds 535s *** |--> calc = 0.064697 seconds 535s *** Disk write bandwidth = 400.194694572513 MB/s 535s *** Disk read bandwidth = 884.881546492781 MB/s 535s *** Minimum energy = -109.151034664763 535s *** Maximum discarded weight = 0 535s *** Energy difference with respect to previous leftright sweep = 1.37703182190307e-11 535s ****************************************************************** 535s *** Information on completed instruction 1: 535s *** The reduced virtual dimension DSU(2) = 1000 535s *** The total number of reduced MPS variables = 42088 535s *** Minimum energy encountered during all instructions = -109.151034664763 535s *** Minimum energy encountered during the last sweep = -109.151034664763 535s *** Maximum discarded weight during the last sweep = 0 535s ****************************************************************** 535s ******************************************** 535s *** 2-RDM and Correlations calculation *** 535s ******************************************** 536s N(N-1) = 90 536s Double trace of DMRG 2-RDM = 90.0000000000001 536s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 536s NOON of irrep Ag = [ 1.98869660454215 , 1.97530844266288 , 0.00985101901685916 , 0.00479449839436618 ]. 536s NOON of irrep B2g = [ 0.069768323135945 ]. 536s NOON of irrep B3g = [ 0.0697683231356125 ]. 536s NOON of irrep B1u = [ 1.97772256216869 , 0.0233101297819966 , 0.00722894183468361 , 0.00160659948502753 ]. 536s NOON of irrep B2u = [ 1.93597227792096 ]. 536s NOON of irrep B3u = [ 1.93597227792084 ]. 536s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695838573 , 1.33488141563664 , 1.37923980220892 , 1.20569415776494 , 0.251426440776143 , 0.251426440775372 , 1.03706351505725 , 1.36923058152764 , 1.26780149243161 , 0.232057489487968 , 0.240142752201538 , 0.240142752201906 ]. 536s Idistance(0) = 8.9389509462991 536s Idistance(1) = 11.681513144489 536s Idistance(2) = 19.8834148364723 536s *************************************************** 536s *** Timing information 2-RDM and Correlations *** 536s *************************************************** 536s *** Elapsed wall time = 0.521291 seconds 536s *** |--> MPS gauge change = 0.004209 seconds 536s *** |--> Diagram calc = 0.105625 seconds 536s *** |--> Tensor update = 0.409828 seconds 536s *** |--> create = 0.051118 seconds 536s *** |--> destroy = 0.016126 seconds 536s *** |--> disk write = 0.104601 seconds 536s *** |--> disk read = 0.046316 seconds 536s *** |--> calc = 0.191273 seconds 536s *** Disk write bandwidth = 362.682631546379 MB/s 536s *** Disk read bandwidth = 819.089859711176 MB/s 536s *************************************************** 536s Info on DMRG::operators rm call to system: 0 536s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128889353 536s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 536s DMRGSCF::augmentedHessianNR : Norm of the update = 0.022082124642513 536s EdmistonRuedenberg::Optimize : Cost function at start = 7.34577482203825 536s Cost function at stop = 7.921054530527 536s Gradient norm = 7.00719973654526e-10 after 7 iterations. 536s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.680156695881484 536s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844204302 536s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 536s 536s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 536s Copyright (C) 2013-2021 Sebastian Wouters 536s 536s This program is free software; you can redistribute it and/or modify 536s it under the terms of the GNU General Public License as published by 536s the Free Software Foundation; either version 2 of the License, or 536s (at your option) any later version. 536s 536s This program is distributed in the hope that it will be useful, 536s but WITHOUT ANY WARRANTY; without even the implied warranty of 536s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 536s GNU General Public License for more details. 536s 536s You should have received a copy of the GNU General Public License along 536s with this program; if not, write to the Free Software Foundation, Inc., 536s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 536s 536s Stats: nIt(DAVIDSON) = 8 536s Energy at sites (10, 11) is -101.184781715914 536s Stats: nIt(DAVIDSON) = 16 536s Energy at sites (9, 10) is -101.912117421053 536s Stats: nIt(DAVIDSON) = 19 536s Energy at sites (8, 9) is -103.509162487961 536s Stats: nIt(DAVIDSON) = 15 536s Energy at sites (7, 8) is -105.565885053697 536s Stats: nIt(DAVIDSON) = 27 536s Energy at sites (6, 7) is -107.674214577246 538s Stats: nIt(DAVIDSON) = 37 538s Energy at sites (5, 6) is -109.151034604964 538s Stats: nIt(DAVIDSON) = 11 538s Energy at sites (4, 5) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (3, 4) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.15104262449 539s ****************************************************************** 539s *** Information on left sweep 0 of instruction 0: 539s *** Elapsed wall time = 2.48931 seconds 539s *** |--> S.join = 0.002245 seconds 539s *** |--> S.solve = 2.316936 seconds 539s *** |--> S.split = 0.0126850000000001 seconds 539s *** |--> Tensor update = 0.15711 seconds 539s *** |--> create = 0.023315 seconds 539s *** |--> destroy = 0.004836 seconds 539s *** |--> disk write = 0.047809 seconds 539s *** |--> disk read = 0.021441 seconds 539s *** |--> calc = 0.059596 seconds 539s *** Disk write bandwidth = 396.474463122464 MB/s 539s *** Disk read bandwidth = 884.194910278861 MB/s 539s *** Minimum energy = -109.15104262449 539s *** Maximum discarded weight = 0 539s ****************************************************************** 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (0, 1) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (3, 4) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (4, 5) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (5, 6) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (6, 7) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (7, 8) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (8, 9) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (9, 10) is -109.15104262449 539s ****************************************************************** 539s *** Information on right sweep 0 of instruction 0: 539s *** Elapsed wall time = 0.276099 seconds 539s *** |--> S.join = 0.002306 seconds 539s *** |--> S.solve = 0.103274 seconds 539s *** |--> S.split = 0.01188 seconds 539s *** |--> Tensor update = 0.158359 seconds 539s *** |--> create = 0.023307 seconds 539s *** |--> destroy = 0.004642 seconds 539s *** |--> disk write = 0.046546 seconds 539s *** |--> disk read = 0.021254 seconds 539s *** |--> calc = 0.06253 seconds 539s *** Disk write bandwidth = 407.296503916321 MB/s 539s *** Disk read bandwidth = 891.834365645144 MB/s 539s *** Minimum energy = -109.15104262449 539s *** Maximum discarded weight = 0 539s *** Energy difference with respect to previous leftright sweep = 109.15104262449 539s ****************************************************************** 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (10, 11) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (9, 10) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (8, 9) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (7, 8) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (6, 7) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (5, 6) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (4, 5) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (3, 4) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.15104262449 539s ****************************************************************** 539s *** Information on left sweep 1 of instruction 0: 539s *** Elapsed wall time = 0.285527 seconds 539s *** |--> S.join = 0.002391 seconds 539s *** |--> S.solve = 0.105611 seconds 539s *** |--> S.split = 0.012157 seconds 539s *** |--> Tensor update = 0.165139 seconds 539s *** |--> create = 0.023727 seconds 539s *** |--> destroy = 0.00524 seconds 539s *** |--> disk write = 0.052816 seconds 539s *** |--> disk read = 0.021638 seconds 539s *** |--> calc = 0.061606 seconds 539s *** Disk write bandwidth = 358.888359728527 MB/s 539s *** Disk read bandwidth = 876.144887294993 MB/s 539s *** Minimum energy = -109.15104262449 539s *** Maximum discarded weight = 0 539s ****************************************************************** 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (0, 1) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (1, 2) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (2, 3) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (3, 4) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (4, 5) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (5, 6) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (6, 7) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (7, 8) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (8, 9) is -109.15104262449 539s Stats: nIt(DAVIDSON) = 1 539s Energy at sites (9, 10) is -109.15104262449 539s ****************************************************************** 539s *** Information on right sweep 1 of instruction 0: 539s *** Elapsed wall time = 0.279393 seconds 539s *** |--> S.join = 0.002315 seconds 539s *** |--> S.solve = 0.103112 seconds 539s *** |--> S.split = 0.012243 seconds 539s *** |--> Tensor update = 0.161491 seconds 539s *** |--> create = 0.023604 seconds 539s *** |--> destroy = 0.005025 seconds 539s *** |--> disk write = 0.048278 seconds 539s *** |--> disk read = 0.021942 seconds 539s *** |--> calc = 0.062555 seconds 539s *** Disk write bandwidth = 392.684516162415 MB/s 539s *** Disk read bandwidth = 863.870549969095 MB/s 539s *** Minimum energy = -109.15104262449 539s *** Maximum discarded weight = 0 539s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 539s ****************************************************************** 539s *** Information on completed instruction 0: 539s *** The reduced virtual dimension DSU(2) = 500 539s *** The total number of reduced MPS variables = 42088 539s *** Minimum energy encountered during all instructions = -109.15104262449 539s *** Minimum energy encountered during the last sweep = -109.15104262449 539s *** Maximum discarded weight during the last sweep = 0 539s ****************************************************************** 539s Stats: nIt(DAVIDSON) = 6 539s Energy at sites (10, 11) is -109.151042624492 539s Stats: nIt(DAVIDSON) = 8 539s Energy at sites (9, 10) is -109.151042624494 539s Stats: nIt(DAVIDSON) = 9 539s Energy at sites (8, 9) is -109.151042624494 539s Stats: nIt(DAVIDSON) = 11 539s Energy at sites (7, 8) is -109.151042624495 540s Stats: nIt(DAVIDSON) = 14 540s Energy at sites (6, 7) is -109.151042624497 540s Stats: nIt(DAVIDSON) = 15 540s Energy at sites (5, 6) is -109.1510426245 541s Stats: nIt(DAVIDSON) = 9 541s Energy at sites (4, 5) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (3, 4) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (2, 3) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (1, 2) is -109.151042624501 541s ****************************************************************** 541s *** Information on left sweep 0 of instruction 1: 541s *** Elapsed wall time = 1.289605 seconds 541s *** |--> S.join = 0.00247 seconds 541s *** |--> S.solve = 1.118307 seconds 541s *** |--> S.split = 0.012276 seconds 541s *** |--> Tensor update = 0.156249 seconds 541s *** |--> create = 0.023951 seconds 541s *** |--> destroy = 0.00504 seconds 541s *** |--> disk write = 0.04665 seconds 541s *** |--> disk read = 0.020913 seconds 541s *** |--> calc = 0.059599 seconds 541s *** Disk write bandwidth = 406.324707554595 MB/s 541s *** Disk read bandwidth = 906.518580370538 MB/s 541s *** Minimum energy = -109.151042624501 541s *** Maximum discarded weight = 0 541s ****************************************************************** 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (0, 1) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (1, 2) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (2, 3) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (3, 4) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (4, 5) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (5, 6) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (6, 7) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (7, 8) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (8, 9) is -109.151042624501 541s Stats: nIt(DAVIDSON) = 1 541s Energy at sites (9, 10) is -109.151042624501 541s ****************************************************************** 541s *** Information on right sweep 0 of instruction 1: 541s *** Elapsed wall time = 0.28187 seconds 541s *** |--> S.join = 0.002669 seconds 541s *** |--> S.solve = 0.103511 seconds 541s *** |--> S.split = 0.01224 seconds 541s *** |--> Tensor update = 0.163203 seconds 541s *** |--> create = 0.023645 seconds 541s *** |--> destroy = 0.004883 seconds 541s *** |--> disk write = 0.050299 seconds 541s *** |--> disk read = 0.022628 seconds 541s *** |--> calc = 0.061656 seconds 541s *** Disk write bandwidth = 376.90656019581 MB/s 541s *** Disk read bandwidth = 837.681085708939 MB/s 541s *** Minimum energy = -109.151042624501 541s *** Maximum discarded weight = 0 541s *** Energy difference with respect to previous leftright sweep = 1.08002495835535e-11 541s ****************************************************************** 541s *** Information on completed instruction 1: 541s *** The reduced virtual dimension DSU(2) = 1000 541s *** The total number of reduced MPS variables = 42088 541s *** Minimum energy encountered during all instructions = -109.151042624501 541s *** Minimum energy encountered during the last sweep = -109.151042624501 541s *** Maximum discarded weight during the last sweep = 0 541s ****************************************************************** 541s ******************************************** 541s *** 2-RDM and Correlations calculation *** 541s ******************************************** 541s N(N-1) = 90 541s Double trace of DMRG 2-RDM = 90.0000000000003 541s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 541s NOON of irrep Ag = [ 1.98870782892861 , 1.9753449848636 , 0.00984781956467149 , 0.00473493288691658 ]. 541s NOON of irrep B2g = [ 0.0697543096207018 ]. 541s NOON of irrep B3g = [ 0.0697543096201771 ]. 541s NOON of irrep B1u = [ 1.9777502311758 , 0.0233165020522062 , 0.00721349789180141 , 0.00160000350594941 ]. 541s NOON of irrep B2u = [ 1.93598778994498 ]. 541s NOON of irrep B3u = [ 1.9359877899446 ]. 541s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740059 , 1.3387597582845 , 1.37979266035836 , 1.20424666010403 , 0.251370268447779 , 0.251370268446536 , 1.04227641806823 , 1.3662315123032 , 1.27402408184296 , 0.225833724813683 , 0.240083457731742 , 0.240083457732726 ]. 541s Idistance(0) = 8.93656918125946 541s Idistance(1) = 11.6738749204498 541s Idistance(2) = 19.8484496610281 541s *************************************************** 541s *** Timing information 2-RDM and Correlations *** 541s *************************************************** 541s *** Elapsed wall time = 0.516481 seconds 541s *** |--> MPS gauge change = 0.004204 seconds 541s *** |--> Diagram calc = 0.105846 seconds 541s *** |--> Tensor update = 0.404738 seconds 541s *** |--> create = 0.049712 seconds 541s *** |--> destroy = 0.010567 seconds 541s *** |--> disk write = 0.105351 seconds 541s *** |--> disk read = 0.045844 seconds 541s *** |--> calc = 0.192865 seconds 541s *** Disk write bandwidth = 360.100672441484 MB/s 541s *** Disk read bandwidth = 827.523033382402 MB/s 541s *************************************************** 541s Info on DMRG::operators rm call to system: 0 542s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431799220452 542s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 542s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989827377 542s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 542s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.26087016982854e-13 542s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 542s 542s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 542s Copyright (C) 2013-2021 Sebastian Wouters 542s 542s This program is free software; you can redistribute it and/or modify 542s it under the terms of the GNU General Public License as published by 542s the Free Software Foundation; either version 2 of the License, or 542s (at your option) any later version. 542s 542s This program is distributed in the hope that it will be useful, 542s but WITHOUT ANY WARRANTY; without even the implied warranty of 542s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 542s GNU General Public License for more details. 542s 542s You should have received a copy of the GNU General Public License along 542s with this program; if not, write to the Free Software Foundation, Inc., 542s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 542s 542s Stats: nIt(DAVIDSON) = 8 542s Energy at sites (10, 11) is -101.381310400591 542s Stats: nIt(DAVIDSON) = 10 542s Energy at sites (9, 10) is -102.414067156519 542s Stats: nIt(DAVIDSON) = 17 542s Energy at sites (8, 9) is -103.690302086039 542s Stats: nIt(DAVIDSON) = 20 542s Energy at sites (7, 8) is -105.255249231596 542s Stats: nIt(DAVIDSON) = 27 542s Energy at sites (6, 7) is -107.665354211361 544s Stats: nIt(DAVIDSON) = 38 544s Energy at sites (5, 6) is -109.151033657959 544s Stats: nIt(DAVIDSON) = 11 544s Energy at sites (4, 5) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (3, 4) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (2, 3) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (1, 2) is -109.151043410434 544s ****************************************************************** 544s *** Information on left sweep 0 of instruction 0: 544s *** Elapsed wall time = 2.614339 seconds 544s *** |--> S.join = 0.002426 seconds 544s *** |--> S.solve = 2.438342 seconds 544s *** |--> S.split = 0.012506 seconds 544s *** |--> Tensor update = 0.160697 seconds 544s *** |--> create = 0.023384 seconds 544s *** |--> destroy = 0.005329 seconds 544s *** |--> disk write = 0.051373 seconds 544s *** |--> disk read = 0.020862 seconds 544s *** |--> calc = 0.059657 seconds 544s *** Disk write bandwidth = 368.969061713777 MB/s 544s *** Disk read bandwidth = 908.734688490512 MB/s 544s *** Minimum energy = -109.151043410434 544s *** Maximum discarded weight = 0 544s ****************************************************************** 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (0, 1) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (1, 2) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (2, 3) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (3, 4) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (4, 5) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (5, 6) is -109.151043410434 544s Stats: nIt(DAVIDSON) = 1 544s Energy at sites (6, 7) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (7, 8) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (8, 9) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (9, 10) is -109.151043410434 545s ****************************************************************** 545s *** Information on right sweep 0 of instruction 0: 545s *** Elapsed wall time = 0.283597 seconds 545s *** |--> S.join = 0.002453 seconds 545s *** |--> S.solve = 0.105305 seconds 545s *** |--> S.split = 0.012722 seconds 545s *** |--> Tensor update = 0.162829 seconds 545s *** |--> create = 0.023503 seconds 545s *** |--> destroy = 0.005248 seconds 545s *** |--> disk write = 0.048723 seconds 545s *** |--> disk read = 0.022503 seconds 545s *** |--> calc = 0.062766 seconds 545s *** Disk write bandwidth = 389.098024983869 MB/s 545s *** Disk read bandwidth = 842.334249096648 MB/s 545s *** Minimum energy = -109.151043410434 545s *** Maximum discarded weight = 0 545s *** Energy difference with respect to previous leftright sweep = 109.151043410434 545s ****************************************************************** 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (10, 11) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (9, 10) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (8, 9) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (7, 8) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (6, 7) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (5, 6) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (4, 5) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (3, 4) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (2, 3) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (1, 2) is -109.151043410434 545s ****************************************************************** 545s *** Information on left sweep 1 of instruction 0: 545s *** Elapsed wall time = 0.286134 seconds 545s *** |--> S.join = 0.003213 seconds 545s *** |--> S.solve = 0.104352 seconds 545s *** |--> S.split = 0.01205 seconds 545s *** |--> Tensor update = 0.16628 seconds 545s *** |--> create = 0.023387 seconds 545s *** |--> destroy = 0.005014 seconds 545s *** |--> disk write = 0.054016 seconds 545s *** |--> disk read = 0.022309 seconds 545s *** |--> calc = 0.061461 seconds 545s *** Disk write bandwidth = 350.915425196643 MB/s 545s *** Disk read bandwidth = 849.792598112379 MB/s 545s *** Minimum energy = -109.151043410434 545s *** Maximum discarded weight = 0 545s ****************************************************************** 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (0, 1) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (1, 2) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (2, 3) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (3, 4) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (4, 5) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (5, 6) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (6, 7) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (7, 8) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (8, 9) is -109.151043410434 545s Stats: nIt(DAVIDSON) = 1 545s Energy at sites (9, 10) is -109.151043410434 545s ****************************************************************** 545s *** Information on right sweep 1 of instruction 0: 545s *** Elapsed wall time = 0.283725 seconds 545s *** |--> S.join = 0.002415 seconds 545s *** |--> S.solve = 0.107079 seconds 545s *** |--> S.split = 0.012693 seconds 545s *** |--> Tensor update = 0.16131 seconds 545s *** |--> create = 0.023481 seconds 545s *** |--> destroy = 0.00491 seconds 545s *** |--> disk write = 0.049185 seconds 545s *** |--> disk read = 0.021837 seconds 545s *** |--> calc = 0.061814 seconds 545s *** Disk write bandwidth = 385.443185346936 MB/s 545s *** Disk read bandwidth = 868.024344343173 MB/s 545s *** Minimum energy = -109.151043410434 545s *** Maximum discarded weight = 0 545s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 545s ****************************************************************** 545s *** Information on completed instruction 0: 545s *** The reduced virtual dimension DSU(2) = 500 545s *** The total number of reduced MPS variables = 42088 545s *** Minimum energy encountered during all instructions = -109.151043410434 545s *** Minimum energy encountered during the last sweep = -109.151043410434 545s *** Maximum discarded weight during the last sweep = 0 545s ****************************************************************** 545s Stats: nIt(DAVIDSON) = 6 545s Energy at sites (10, 11) is -109.151043410436 545s Stats: nIt(DAVIDSON) = 8 545s Energy at sites (9, 10) is -109.151043410439 545s Stats: nIt(DAVIDSON) = 9 545s Energy at sites (8, 9) is -109.15104341044 545s Stats: nIt(DAVIDSON) = 11 545s Energy at sites (7, 8) is -109.151043410441 545s Stats: nIt(DAVIDSON) = 15 545s Energy at sites (6, 7) is -109.151043410443 546s Stats: nIt(DAVIDSON) = 15 546s Energy at sites (5, 6) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 9 546s Energy at sites (4, 5) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (3, 4) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (2, 3) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (1, 2) is -109.151043410447 546s ****************************************************************** 546s *** Information on left sweep 0 of instruction 1: 546s *** Elapsed wall time = 1.306025 seconds 546s *** |--> S.join = 0.002319 seconds 546s *** |--> S.solve = 1.128375 seconds 546s *** |--> S.split = 0.012396 seconds 546s *** |--> Tensor update = 0.162682 seconds 546s *** |--> create = 0.023882 seconds 546s *** |--> destroy = 0.005477 seconds 546s *** |--> disk write = 0.050642 seconds 546s *** |--> disk read = 0.022624 seconds 546s *** |--> calc = 0.059966 seconds 546s *** Disk write bandwidth = 374.295004293311 MB/s 546s *** Disk read bandwidth = 837.960708596582 MB/s 546s *** Minimum energy = -109.151043410447 546s *** Maximum discarded weight = 0 546s ****************************************************************** 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (0, 1) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (1, 2) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (2, 3) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 546s Energy at sites (3, 4) is -109.151043410447 546s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (4, 5) is -109.151043410446 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (5, 6) is -109.151043410447 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (6, 7) is -109.151043410447 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (7, 8) is -109.151043410447 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (8, 9) is -109.151043410447 547s Stats: nIt(DAVIDSON) = 1 547s Energy at sites (9, 10) is -109.151043410447 547s ****************************************************************** 547s *** Information on right sweep 0 of instruction 1: 547s *** Elapsed wall time = 0.281733 seconds 547s *** |--> S.join = 0.00233 seconds 547s *** |--> S.solve = 0.10351 seconds 547s *** |--> S.split = 0.012575 seconds 547s *** |--> Tensor update = 0.16307 seconds 547s *** |--> create = 0.023817 seconds 547s *** |--> destroy = 0.004903 seconds 547s *** |--> disk write = 0.049785 seconds 547s *** |--> disk read = 0.022881 seconds 547s *** |--> calc = 0.06159 seconds 547s *** Disk write bandwidth = 380.797892362942 MB/s 547s *** Disk read bandwidth = 828.418670837021 MB/s 547s *** Minimum energy = -109.151043410447 547s *** Maximum discarded weight = 0 547s *** Energy difference with respect to previous leftright sweep = 1.24202870210866e-11 547s ****************************************************************** 547s *** Information on completed instruction 1: 547s *** The reduced virtual dimension DSU(2) = 1000 547s *** The total number of reduced MPS variables = 42088 547s *** Minimum energy encountered during all instructions = -109.151043410447 547s *** Minimum energy encountered during the last sweep = -109.151043410447 547s *** Maximum discarded weight during the last sweep = 0 547s ****************************************************************** 547s ******************************************** 547s *** 2-RDM and Correlations calculation *** 547s ******************************************** 547s N(N-1) = 90 547s Double trace of DMRG 2-RDM = 90 547s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410446 547s NOON of irrep Ag = [ 1.98870993934583 , 1.97535639881464 , 0.00984658522960414 , 0.00471479202186156 ]. 547s NOON of irrep B2g = [ 0.0697523373938851 ]. 547s NOON of irrep B3g = [ 0.0697523373915324 ]. 547s NOON of irrep B1u = [ 1.97775815302108 , 0.0233194557794371 , 0.0072091536821217 , 0.001599491486113 ]. 547s NOON of irrep B2u = [ 1.93599067791784 ]. 547s NOON of irrep B3u = [ 1.93599067791605 ]. 547s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970137 , 1.33875135445464 , 1.3797887823587 , 1.20422722447937 , 0.251359552856147 , 0.251359552850757 , 1.04224606372813 , 1.36623478640191 , 1.2740357544435 , 0.225831231136755 , 0.240070983615026 , 0.240070983619455 ]. 547s Idistance(0) = 8.9365928044788 547s Idistance(1) = 11.6738882226679 547s Idistance(2) = 19.8479652283581 547s *************************************************** 547s *** Timing information 2-RDM and Correlations *** 547s *************************************************** 547s *** Elapsed wall time = 0.53465 seconds 547s *** |--> MPS gauge change = 0.004736 seconds 547s *** |--> Diagram calc = 0.104823 seconds 547s *** |--> Tensor update = 0.411835 seconds 547s *** |--> create = 0.050826 seconds 547s *** |--> destroy = 0.010568 seconds 547s *** |--> disk write = 0.109642 seconds 547s *** |--> disk read = 0.048677 seconds 547s *** |--> calc = 0.191711 seconds 547s *** Disk write bandwidth = 346.00760604862 MB/s 547s *** Disk read bandwidth = 779.361216639949 MB/s 547s *************************************************** 547s Info on DMRG::operators rm call to system: 0 547s DMRGSCF::construct_gradient : Norm of the gradient = 0.00013135254717478 547s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 547s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967317573 547s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 547s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.97153959209603e-13 547s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46270262595504 -0.462702625955037 547s 547s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 547s Copyright (C) 2013-2021 Sebastian Wouters 547s 547s This program is free software; you can redistribute it and/or modify 547s it under the terms of the GNU General Public License as published by 547s the Free Software Foundation; either version 2 of the License, or 547s (at your option) any later version. 547s 547s This program is distributed in the hope that it will be useful, 547s but WITHOUT ANY WARRANTY; without even the implied warranty of 547s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 547s GNU General Public License for more details. 547s 547s You should have received a copy of the GNU General Public License along 547s with this program; if not, write to the Free Software Foundation, Inc., 547s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 547s 547s Stats: nIt(DAVIDSON) = 8 547s Energy at sites (10, 11) is -100.956917056337 547s Stats: nIt(DAVIDSON) = 18 547s Energy at sites (9, 10) is -101.908799469427 547s Stats: nIt(DAVIDSON) = 19 547s Energy at sites (8, 9) is -102.601958705009 547s Stats: nIt(DAVIDSON) = 23 547s Energy at sites (7, 8) is -104.963455457996 548s Stats: nIt(DAVIDSON) = 27 548s Energy at sites (6, 7) is -107.649609170275 549s Stats: nIt(DAVIDSON) = 37 549s Energy at sites (5, 6) is -109.151036765396 550s Stats: nIt(DAVIDSON) = 10 550s Energy at sites (4, 5) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (3, 4) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (2, 3) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (1, 2) is -109.151043507904 550s ****************************************************************** 550s *** Information on left sweep 0 of instruction 0: 550s *** Elapsed wall time = 2.481314 seconds 550s *** |--> S.join = 0.002335 seconds 550s *** |--> S.solve = 2.302066 seconds 550s *** |--> S.split = 0.012977 seconds 550s *** |--> Tensor update = 0.16333 seconds 550s *** |--> create = 0.023664 seconds 550s *** |--> destroy = 0.004909 seconds 550s *** |--> disk write = 0.051993 seconds 550s *** |--> disk read = 0.021907 seconds 550s *** |--> calc = 0.060757 seconds 550s *** Disk write bandwidth = 364.569222922737 MB/s 550s *** Disk read bandwidth = 865.386546368241 MB/s 550s *** Minimum energy = -109.151043507904 550s *** Maximum discarded weight = 0 550s ****************************************************************** 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (0, 1) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (1, 2) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (2, 3) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (3, 4) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (4, 5) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (5, 6) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (6, 7) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (7, 8) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (8, 9) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (9, 10) is -109.151043507904 550s ****************************************************************** 550s *** Information on right sweep 0 of instruction 0: 550s *** Elapsed wall time = 0.28343 seconds 550s *** |--> S.join = 0.002857 seconds 550s *** |--> S.solve = 0.104196 seconds 550s *** |--> S.split = 0.01233 seconds 550s *** |--> Tensor update = 0.163812 seconds 550s *** |--> create = 0.023623 seconds 550s *** |--> destroy = 0.004937 seconds 550s *** |--> disk write = 0.049246 seconds 550s *** |--> disk read = 0.021885 seconds 550s *** |--> calc = 0.06403 seconds 550s *** Disk write bandwidth = 384.965744858244 MB/s 550s *** Disk read bandwidth = 866.12052124386 MB/s 550s *** Minimum energy = -109.151043507904 550s *** Maximum discarded weight = 0 550s *** Energy difference with respect to previous leftright sweep = 109.151043507904 550s ****************************************************************** 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (10, 11) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (9, 10) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (8, 9) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (7, 8) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (6, 7) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (5, 6) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (4, 5) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (3, 4) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (2, 3) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (1, 2) is -109.151043507904 550s ****************************************************************** 550s *** Information on left sweep 1 of instruction 0: 550s *** Elapsed wall time = 0.275736 seconds 550s *** |--> S.join = 0.002224 seconds 550s *** |--> S.solve = 0.102998 seconds 550s *** |--> S.split = 0.011959 seconds 550s *** |--> Tensor update = 0.158333 seconds 550s *** |--> create = 0.023897 seconds 550s *** |--> destroy = 0.005265 seconds 550s *** |--> disk write = 0.04688 seconds 550s *** |--> disk read = 0.021661 seconds 550s *** |--> calc = 0.060516 seconds 550s *** Disk write bandwidth = 404.331220294835 MB/s 550s *** Disk read bandwidth = 875.214582488761 MB/s 550s *** Minimum energy = -109.151043507904 550s *** Maximum discarded weight = 0 550s ****************************************************************** 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (0, 1) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (1, 2) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (2, 3) is -109.151043507904 550s Stats: nIt(DAVIDSON) = 1 550s Energy at sites (3, 4) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (4, 5) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (5, 6) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (6, 7) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (7, 8) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (8, 9) is -109.151043507904 551s Stats: nIt(DAVIDSON) = 1 551s Energy at sites (9, 10) is -109.151043507904 551s ****************************************************************** 551s *** Information on right sweep 1 of instruction 0: 551s *** Elapsed wall time = 0.300432 seconds 551s *** |--> S.join = 0.002491 seconds 551s *** |--> S.solve = 0.116828 seconds 551s *** |--> S.split = 0.012044 seconds 551s *** |--> Tensor update = 0.168814 seconds 551s *** |--> create = 0.024124 seconds 551s *** |--> destroy = 0.005743 seconds 551s *** |--> disk write = 0.0532130000000001 seconds 551s *** |--> disk read = 0.023056 seconds 551s *** |--> calc = 0.062586 seconds 551s *** Disk write bandwidth = 356.266759462707 MB/s 551s *** Disk read bandwidth = 822.130794908999 MB/s 551s *** Minimum energy = -109.151043507904 551s *** Maximum discarded weight = 0 551s *** Energy difference with respect to previous leftright sweep = 0 551s ****************************************************************** 551s *** Information on completed instruction 0: 551s *** The reduced virtual dimension DSU(2) = 500 551s *** The total number of reduced MPS variables = 42088 551s *** Minimum energy encountered during all instructions = -109.151043507904 551s *** Minimum energy encountered during the last sweep = -109.151043507904 551s *** Maximum discarded weight during the last sweep = 0 551s ****************************************************************** 551s Stats: nIt(DAVIDSON) = 6 551s Energy at sites (10, 11) is -109.15104350791 551s Stats: nIt(DAVIDSON) = 9 551s Energy at sites (9, 10) is -109.151043507918 551s Stats: nIt(DAVIDSON) = 9 551s Energy at sites (8, 9) is -109.151043507919 551s Stats: nIt(DAVIDSON) = 11 551s Energy at sites (7, 8) is -109.15104350792 551s Stats: nIt(DAVIDSON) = 16 551s Energy at sites (6, 7) is -109.151043507923 552s Stats: nIt(DAVIDSON) = 15 552s Energy at sites (5, 6) is -109.151043507928 552s Stats: nIt(DAVIDSON) = 9 552s Energy at sites (4, 5) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (3, 4) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (2, 3) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (1, 2) is -109.151043507929 552s ****************************************************************** 552s *** Information on left sweep 0 of instruction 1: 552s *** Elapsed wall time = 1.323653 seconds 552s *** |--> S.join = 0.002309 seconds 552s *** |--> S.solve = 1.15301 seconds 552s *** |--> S.split = 0.011896 seconds 552s *** |--> Tensor update = 0.156204 seconds 552s *** |--> create = 0.023386 seconds 552s *** |--> destroy = 0.005996 seconds 552s *** |--> disk write = 0.045061 seconds 552s *** |--> disk read = 0.021842 seconds 552s *** |--> calc = 0.059824 seconds 552s *** Disk write bandwidth = 420.653061570357 MB/s 552s *** Disk read bandwidth = 867.961865730659 MB/s 552s *** Minimum energy = -109.151043507929 552s *** Maximum discarded weight = 0 552s ****************************************************************** 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (0, 1) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (1, 2) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (2, 3) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (3, 4) is -109.151043507928 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (4, 5) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (5, 6) is -109.151043507928 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (6, 7) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (7, 8) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (8, 9) is -109.151043507929 552s Stats: nIt(DAVIDSON) = 1 552s Energy at sites (9, 10) is -109.151043507929 552s ****************************************************************** 552s *** Information on right sweep 0 of instruction 1: 552s *** Elapsed wall time = 0.277929 seconds 552s *** |--> S.join = 0.002354 seconds 552s *** |--> S.solve = 0.103757 seconds 552s *** |--> S.split = 0.01172 seconds 552s *** |--> Tensor update = 0.159867 seconds 552s *** |--> create = 0.023848 seconds 552s *** |--> destroy = 0.004938 seconds 552s *** |--> disk write = 0.046658 seconds 552s *** |--> disk read = 0.021945 seconds 552s *** |--> calc = 0.062393 seconds 552s *** Disk write bandwidth = 406.318810735331 MB/s 552s *** Disk read bandwidth = 863.752454200131 MB/s 552s *** Minimum energy = -109.151043507929 552s *** Maximum discarded weight = 0 552s *** Energy difference with respect to previous leftright sweep = 2.46700437855907e-11 552s ****************************************************************** 552s *** Information on completed instruction 1: 552s *** The reduced virtual dimension DSU(2) = 1000 552s *** The total number of reduced MPS variables = 42088 552s *** Minimum energy encountered during all instructions = -109.151043507929 552s *** Minimum energy encountered during the last sweep = -109.151043507929 552s *** Maximum discarded weight during the last sweep = 0 552s ****************************************************************** 552s ******************************************** 552s *** 2-RDM and Correlations calculation *** 552s ******************************************** 553s N(N-1) = 90 553s Double trace of DMRG 2-RDM = 90.0000000000001 553s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507929 553s NOON of irrep Ag = [ 1.98871065869511 , 1.97536184042725 , 0.00984594663903831 , 0.00470488574641799 ]. 553s NOON of irrep B2g = [ 0.0697521678814503 ]. 553s NOON of irrep B3g = [ 0.0697521678820812 ]. 553s NOON of irrep B1u = [ 1.97776167425571 , 0.0233210634221559 , 0.00720720285261704 , 0.00159952884891773 ]. 553s NOON of irrep B2u = [ 1.9359914316744 ]. 553s NOON of irrep B3u = [ 1.93599143167486 ]. 553s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463579849927 , 1.33874712785382 , 1.37978703972383 , 1.20421807567963 , 0.251356529729528 , 0.251356529730775 , 1.04223029936038 , 1.36623614705715 , 1.27404267080663 , 0.225830076476316 , 0.240066866184588 , 0.240066866183641 ]. 553s Idistance(0) = 8.93660299630745 553s Idistance(1) = 11.6738932434299 553s Idistance(2) = 19.8477394747178 553s *************************************************** 553s *** Timing information 2-RDM and Correlations *** 553s *************************************************** 553s *** Elapsed wall time = 0.543271 seconds 553s *** |--> MPS gauge change = 0.004245 seconds 553s *** |--> Diagram calc = 0.104969 seconds 553s *** |--> Tensor update = 0.432346 seconds 553s *** |--> create = 0.051506 seconds 553s *** |--> destroy = 0.012402 seconds 553s *** |--> disk write = 0.114974 seconds 553s *** |--> disk read = 0.049387 seconds 553s *** |--> calc = 0.203673 seconds 553s *** Disk write bandwidth = 329.961260305659 MB/s 553s *** Disk read bandwidth = 768.156922720206 MB/s 553s *************************************************** 553s Info on DMRG::operators rm call to system: 0 553s DMRGSCF::construct_gradient : Norm of the gradient = 5.43889571356984e-06 553s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 553s DMRGSCF::augmentedHessianNR : Norm of the update = 6.69965617369671e-05 553s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 553s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 7.76129823506238e-13 553s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15881781536127 -0.222822231989949 0.0640044166286822 553s 553s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 553s Copyright (C) 2013-2021 Sebastian Wouters 553s 553s This program is free software; you can redistribute it and/or modify 553s it under the terms of the GNU General Public License as published by 553s the Free Software Foundation; either version 2 of the License, or 553s (at your option) any later version. 553s 553s This program is distributed in the hope that it will be useful, 553s but WITHOUT ANY WARRANTY; without even the implied warranty of 553s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 553s GNU General Public License for more details. 553s 553s You should have received a copy of the GNU General Public License along 553s with this program; if not, write to the Free Software Foundation, Inc., 553s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 553s 553s Stats: nIt(DAVIDSON) = 7 553s Energy at sites (10, 11) is -101.781396896022 553s Stats: nIt(DAVIDSON) = 12 553s Energy at sites (9, 10) is -102.167142565363 553s Stats: nIt(DAVIDSON) = 19 553s Energy at sites (8, 9) is -103.205907535429 553s Stats: nIt(DAVIDSON) = 18 553s Energy at sites (7, 8) is -104.774894050027 553s Stats: nIt(DAVIDSON) = 31 553s Energy at sites (6, 7) is -107.420518807973 555s Stats: nIt(DAVIDSON) = 36 555s Energy at sites (5, 6) is -109.151033825428 556s Stats: nIt(DAVIDSON) = 10 556s Energy at sites (4, 5) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043507999 556s ****************************************************************** 556s *** Information on left sweep 0 of instruction 0: 556s *** Elapsed wall time = 2.608716 seconds 556s *** |--> S.join = 0.002368 seconds 556s *** |--> S.solve = 2.426128 seconds 556s *** |--> S.split = 0.013049 seconds 556s *** |--> Tensor update = 0.166814 seconds 556s *** |--> create = 0.023965 seconds 556s *** |--> destroy = 0.005009 seconds 556s *** |--> disk write = 0.052978 seconds 556s *** |--> disk read = 0.023114 seconds 556s *** |--> calc = 0.061643 seconds 556s *** Disk write bandwidth = 357.790924674806 MB/s 556s *** Disk read bandwidth = 820.196550631179 MB/s 556s *** Minimum energy = -109.151043507999 556s *** Maximum discarded weight = 0 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (0, 1) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (4, 5) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (5, 6) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (6, 7) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (7, 8) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (8, 9) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (9, 10) is -109.151043507999 556s ****************************************************************** 556s *** Information on right sweep 0 of instruction 0: 556s *** Elapsed wall time = 0.283815 seconds 556s *** |--> S.join = 0.003071 seconds 556s *** |--> S.solve = 0.106243 seconds 556s *** |--> S.split = 0.012075 seconds 556s *** |--> Tensor update = 0.162178 seconds 556s *** |--> create = 0.024332 seconds 556s *** |--> destroy = 0.00541 seconds 556s *** |--> disk write = 0.048281 seconds 556s *** |--> disk read = 0.022326 seconds 556s *** |--> calc = 0.061725 seconds 556s *** Disk write bandwidth = 392.660116221476 MB/s 556s *** Disk read bandwidth = 849.012255102655 MB/s 556s *** Minimum energy = -109.151043507999 556s *** Maximum discarded weight = 0 556s *** Energy difference with respect to previous leftright sweep = 109.151043507999 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (10, 11) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (9, 10) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (8, 9) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (7, 8) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (6, 7) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (5, 6) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (4, 5) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043507999 556s ****************************************************************** 556s *** Information on left sweep 1 of instruction 0: 556s *** Elapsed wall time = 0.287683 seconds 556s *** |--> S.join = 0.00243 seconds 556s *** |--> S.solve = 0.106633 seconds 556s *** |--> S.split = 0.012509 seconds 556s *** |--> Tensor update = 0.165838 seconds 556s *** |--> create = 0.023432 seconds 556s *** |--> destroy = 0.005516 seconds 556s *** |--> disk write = 0.052319 seconds 556s *** |--> disk read = 0.023143 seconds 556s *** |--> calc = 0.061329 seconds 556s *** Disk write bandwidth = 362.297589927596 MB/s 556s *** Disk read bandwidth = 819.168779816319 MB/s 556s *** Minimum energy = -109.151043507999 556s *** Maximum discarded weight = 0 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (0, 1) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (1, 2) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (2, 3) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (3, 4) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (4, 5) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (5, 6) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (6, 7) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (7, 8) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (8, 9) is -109.151043507999 556s Stats: nIt(DAVIDSON) = 1 556s Energy at sites (9, 10) is -109.151043507999 556s ****************************************************************** 556s *** Information on right sweep 1 of instruction 0: 556s *** Elapsed wall time = 0.281923 seconds 556s *** |--> S.join = 0.002566 seconds 556s *** |--> S.solve = 0.104902 seconds 556s *** |--> S.split = 0.012145 seconds 556s *** |--> Tensor update = 0.162052 seconds 556s *** |--> create = 0.023597 seconds 556s *** |--> destroy = 0.005298 seconds 556s *** |--> disk write = 0.0477 seconds 556s *** |--> disk read = 0.022525 seconds 556s *** |--> calc = 0.062835 seconds 556s *** Disk write bandwidth = 397.442831683209 MB/s 556s *** Disk read bandwidth = 841.511547499306 MB/s 556s *** Minimum energy = -109.151043507999 556s *** Maximum discarded weight = 0 556s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 556s ****************************************************************** 556s *** Information on completed instruction 0: 556s *** The reduced virtual dimension DSU(2) = 500 556s *** The total number of reduced MPS variables = 42088 556s *** Minimum energy encountered during all instructions = -109.151043507999 556s *** Minimum energy encountered during the last sweep = -109.151043507999 556s *** Maximum discarded weight during the last sweep = 0 556s ****************************************************************** 556s Stats: nIt(DAVIDSON) = 6 556s Energy at sites (10, 11) is -109.151043508002 556s Stats: nIt(DAVIDSON) = 9 556s Energy at sites (9, 10) is -109.151043508012 556s Stats: nIt(DAVIDSON) = 8 556s Energy at sites (8, 9) is -109.151043508013 557s Stats: nIt(DAVIDSON) = 10 557s Energy at sites (7, 8) is -109.151043508014 557s Stats: nIt(DAVIDSON) = 15 557s Energy at sites (6, 7) is -109.151043508016 557s Stats: nIt(DAVIDSON) = 15 557s Energy at sites (5, 6) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 9 558s Energy at sites (4, 5) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (3, 4) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (2, 3) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (1, 2) is -109.15104350802 558s ****************************************************************** 558s *** Information on left sweep 0 of instruction 1: 558s *** Elapsed wall time = 1.332571 seconds 558s *** |--> S.join = 0.002497 seconds 558s *** |--> S.solve = 1.154233 seconds 558s *** |--> S.split = 0.011737 seconds 558s *** |--> Tensor update = 0.163855 seconds 558s *** |--> create = 0.02374 seconds 558s *** |--> destroy = 0.005765 seconds 558s *** |--> disk write = 0.050398 seconds 558s *** |--> disk read = 0.023198 seconds 558s *** |--> calc = 0.060646 seconds 558s *** Disk write bandwidth = 376.107139319455 MB/s 558s *** Disk read bandwidth = 817.226617436377 MB/s 558s *** Minimum energy = -109.15104350802 558s *** Maximum discarded weight = 0 558s ****************************************************************** 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (0, 1) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (1, 2) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (2, 3) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (3, 4) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (4, 5) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (5, 6) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (6, 7) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (7, 8) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (8, 9) is -109.15104350802 558s Stats: nIt(DAVIDSON) = 1 558s Energy at sites (9, 10) is -109.15104350802 558s ****************************************************************** 558s *** Information on right sweep 0 of instruction 1: 558s *** Elapsed wall time = 0.280906 seconds 558s *** |--> S.join = 0.003093 seconds 558s *** |--> S.solve = 0.103835 seconds 558s *** |--> S.split = 0.011665 seconds 558s *** |--> Tensor update = 0.162078 seconds 558s *** |--> create = 0.024378 seconds 558s *** |--> destroy = 0.004911 seconds 558s *** |--> disk write = 0.04752 seconds 558s *** |--> disk read = 0.021137 seconds 558s *** |--> calc = 0.064017 seconds 558s *** Disk write bandwidth = 398.948296954736 MB/s 558s *** Disk read bandwidth = 896.770951763348 MB/s 558s *** Minimum energy = -109.15104350802 558s *** Maximum discarded weight = 0 558s *** Energy difference with respect to previous leftright sweep = 2.10604866879294e-11 558s ****************************************************************** 558s *** Information on completed instruction 1: 558s *** The reduced virtual dimension DSU(2) = 1000 558s *** The total number of reduced MPS variables = 42088 558s *** Minimum energy encountered during all instructions = -109.15104350802 558s *** Minimum energy encountered during the last sweep = -109.15104350802 558s *** Maximum discarded weight during the last sweep = 0 558s ****************************************************************** 558s ******************************************** 558s *** 2-RDM and Correlations calculation *** 558s ******************************************** 558s N(N-1) = 90 558s Double trace of DMRG 2-RDM = 90 558s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 558s NOON of irrep Ag = [ 1.98871063379863 , 1.97536197412433 , 0.00984591796495948 , 0.00470461427933467 ]. 558s NOON of irrep B2g = [ 0.0697523242985197 ]. 558s NOON of irrep B3g = [ 0.069752324298475 ]. 558s NOON of irrep B1u = [ 1.97776169851494 , 0.0233211323577181 , 0.00720716884904978 , 0.00159956965089083 ]. 558s NOON of irrep B2u = [ 1.93599132093161 ]. 558s NOON of irrep B3u = [ 1.93599132093155 ]. 559s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463525475015 , 1.33874699609639 , 1.37978701778308 , 1.20421785681505 , 0.251356881390848 , 0.251356881390719 , 1.04222965902786 , 1.36623614105397 , 1.27404307313978 , 0.225830083633215 , 0.240067136813999 , 0.240067136814161 ]. 559s Idistance(0) = 8.93660333997367 559s Idistance(1) = 11.6738935457595 559s Idistance(2) = 19.8477351764285 559s *************************************************** 559s *** Timing information 2-RDM and Correlations *** 559s *************************************************** 559s *** Elapsed wall time = 0.51532 seconds 559s *** |--> MPS gauge change = 0.004849 seconds 559s *** |--> Diagram calc = 0.106115 seconds 559s *** |--> Tensor update = 0.402516 seconds 559s *** |--> create = 0.051052 seconds 559s *** |--> destroy = 0.012438 seconds 559s *** |--> disk write = 0.098431 seconds 559s *** |--> disk read = 0.046607 seconds 559s *** |--> calc = 0.193596 seconds 559s *** Disk write bandwidth = 385.416849797145 MB/s 559s *** Disk read bandwidth = 813.975710566714 MB/s 559s *************************************************** 559s Info on DMRG::operators rm call to system: 0 559s DMRGSCF::construct_gradient : Norm of the gradient = 1.77062782442383e-07 559s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 24 Davidson iterations. 559s DMRGSCF::augmentedHessianNR : Norm of the update = 6.20202659317208e-07 559s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 559s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.30947709257329e-13 559s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15312220256757 -0.176474885599939 0.0326930973326984 -0.00934041430033056 559s 559s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 559s Copyright (C) 2013-2021 Sebastian Wouters 559s 559s This program is free software; you can redistribute it and/or modify 559s it under the terms of the GNU General Public License as published by 559s the Free Software Foundation; either version 2 of the License, or 559s (at your option) any later version. 559s 559s This program is distributed in the hope that it will be useful, 559s but WITHOUT ANY WARRANTY; without even the implied warranty of 559s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 559s GNU General Public License for more details. 559s 559s You should have received a copy of the GNU General Public License along 559s with this program; if not, write to the Free Software Foundation, Inc., 559s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 559s 559s Stats: nIt(DAVIDSON) = 8 559s Energy at sites (10, 11) is -101.31523989235 559s Stats: nIt(DAVIDSON) = 15 559s Energy at sites (9, 10) is -101.973223652677 559s Stats: nIt(DAVIDSON) = 13 559s Energy at sites (8, 9) is -103.738709922001 559s Stats: nIt(DAVIDSON) = 12 559s Energy at sites (7, 8) is -105.787602147986 559s Stats: nIt(DAVIDSON) = 30 559s Energy at sites (6, 7) is -107.615872840009 561s Stats: nIt(DAVIDSON) = 36 561s Energy at sites (5, 6) is -109.151033760737 561s Stats: nIt(DAVIDSON) = 10 561s Energy at sites (4, 5) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (3, 4) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (2, 3) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (1, 2) is -109.151043507998 561s ****************************************************************** 561s *** Information on left sweep 0 of instruction 0: 561s *** Elapsed wall time = 2.489351 seconds 561s *** |--> S.join = 0.003003 seconds 561s *** |--> S.solve = 2.30025 seconds 561s *** |--> S.split = 0.01245 seconds 561s *** |--> Tensor update = 0.173064 seconds 561s *** |--> create = 0.024251 seconds 561s *** |--> destroy = 0.005936 seconds 561s *** |--> disk write = 0.058006 seconds 561s *** |--> disk read = 0.022111 seconds 561s *** |--> calc = 0.062665 seconds 561s *** Disk write bandwidth = 326.777361090609 MB/s 561s *** Disk read bandwidth = 857.402336904213 MB/s 561s *** Minimum energy = -109.151043507998 561s *** Maximum discarded weight = 0 561s ****************************************************************** 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (0, 1) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (1, 2) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (2, 3) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (3, 4) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (4, 5) is -109.151043507998 561s Stats: nIt(DAVIDSON) = 1 561s Energy at sites (5, 6) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (6, 7) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (7, 8) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (8, 9) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (9, 10) is -109.151043507998 562s ****************************************************************** 562s *** Information on right sweep 0 of instruction 0: 562s *** Elapsed wall time = 0.303016 seconds 562s *** |--> S.join = 0.004437 seconds 562s *** |--> S.solve = 0.115334 seconds 562s *** |--> S.split = 0.014621 seconds 562s *** |--> Tensor update = 0.167484 seconds 562s *** |--> create = 0.02436 seconds 562s *** |--> destroy = 0.006149 seconds 562s *** |--> disk write = 0.0475830000000001 seconds 562s *** |--> disk read = 0.020834 seconds 562s *** |--> calc = 0.068463 seconds 562s *** Disk write bandwidth = 398.420088504067 MB/s 562s *** Disk read bandwidth = 909.813171134774 MB/s 562s *** Minimum energy = -109.151043507998 562s *** Maximum discarded weight = 0 562s *** Energy difference with respect to previous leftright sweep = 109.151043507998 562s ****************************************************************** 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (10, 11) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (9, 10) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (8, 9) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (7, 8) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (6, 7) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (5, 6) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (4, 5) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (3, 4) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (2, 3) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (1, 2) is -109.151043507998 562s ****************************************************************** 562s *** Information on left sweep 1 of instruction 0: 562s *** Elapsed wall time = 0.284326 seconds 562s *** |--> S.join = 0.002582 seconds 562s *** |--> S.solve = 0.105709 seconds 562s *** |--> S.split = 0.012204 seconds 562s *** |--> Tensor update = 0.16354 seconds 562s *** |--> create = 0.024158 seconds 562s *** |--> destroy = 0.00475 seconds 562s *** |--> disk write = 0.052213 seconds 562s *** |--> disk read = 0.021344 seconds 562s *** |--> calc = 0.060985 seconds 562s *** Disk write bandwidth = 363.033106839712 MB/s 562s *** Disk read bandwidth = 888.213224854248 MB/s 562s *** Minimum energy = -109.151043507998 562s *** Maximum discarded weight = 0 562s ****************************************************************** 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (0, 1) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (1, 2) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (2, 3) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (3, 4) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (4, 5) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (5, 6) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (6, 7) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (7, 8) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (8, 9) is -109.151043507998 562s Stats: nIt(DAVIDSON) = 1 562s Energy at sites (9, 10) is -109.151043507998 562s ****************************************************************** 562s *** Information on right sweep 1 of instruction 0: 562s *** Elapsed wall time = 0.276921 seconds 562s *** |--> S.join = 0.002326 seconds 562s *** |--> S.solve = 0.105134 seconds 562s *** |--> S.split = 0.011392 seconds 562s *** |--> Tensor update = 0.157827 seconds 562s *** |--> create = 0.023664 seconds 562s *** |--> destroy = 0.005081 seconds 562s *** |--> disk write = 0.046305 seconds 562s *** |--> disk read = 0.020781 seconds 562s *** |--> calc = 0.061897 seconds 562s *** Disk write bandwidth = 409.416328070167 MB/s 562s *** Disk read bandwidth = 912.133564670703 MB/s 562s *** Minimum energy = -109.151043507998 562s *** Maximum discarded weight = 0 562s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 562s ****************************************************************** 562s *** Information on completed instruction 0: 562s *** The reduced virtual dimension DSU(2) = 500 562s *** The total number of reduced MPS variables = 42088 562s *** Minimum energy encountered during all instructions = -109.151043507998 562s *** Minimum energy encountered during the last sweep = -109.151043507998 562s *** Maximum discarded weight during the last sweep = 0 562s ****************************************************************** 562s Stats: nIt(DAVIDSON) = 6 562s Energy at sites (10, 11) is -109.151043508002 562s Stats: nIt(DAVIDSON) = 9 562s Energy at sites (9, 10) is -109.151043508009 562s Stats: nIt(DAVIDSON) = 9 562s Energy at sites (8, 9) is -109.15104350801 562s Stats: nIt(DAVIDSON) = 10 562s Energy at sites (7, 8) is -109.151043508011 562s Stats: nIt(DAVIDSON) = 15 562s Energy at sites (6, 7) is -109.151043508014 563s Stats: nIt(DAVIDSON) = 16 563s Energy at sites (5, 6) is -109.15104350802 563s Stats: nIt(DAVIDSON) = 9 563s Energy at sites (4, 5) is -109.15104350802 563s Stats: nIt(DAVIDSON) = 1 563s Energy at sites (3, 4) is -109.15104350802 563s Stats: nIt(DAVIDSON) = 1 563s Energy at sites (2, 3) is -109.15104350802 563s Stats: nIt(DAVIDSON) = 1 563s Energy at sites (1, 2) is -109.15104350802 563s ****************************************************************** 563s *** Information on left sweep 0 of instruction 1: 563s *** Elapsed wall time = 1.368639 seconds 563s *** |--> S.join = 0.002351 seconds 563s *** |--> S.solve = 1.191298 seconds 563s *** |--> S.split = 0.012303 seconds 563s *** |--> Tensor update = 0.16238 seconds 563s *** |--> create = 0.023604 seconds 563s *** |--> destroy = 0.005228 seconds 563s *** |--> disk write = 0.050057 seconds 563s *** |--> disk read = 0.023327 seconds 563s *** |--> calc = 0.060071 seconds 563s *** Disk write bandwidth = 378.669269181571 MB/s 563s *** Disk read bandwidth = 812.707295035327 MB/s 563s *** Minimum energy = -109.15104350802 563s *** Maximum discarded weight = 0 563s ****************************************************************** 563s Stats: nIt(DAVIDSON) = 1 563s Energy at sites (0, 1) is -109.15104350802 563s Stats: nIt(DAVIDSON) = 1 563s Energy at sites (1, 2) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (2, 3) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (3, 4) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (4, 5) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (5, 6) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (6, 7) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (7, 8) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (8, 9) is -109.15104350802 564s Stats: nIt(DAVIDSON) = 1 564s Energy at sites (9, 10) is -109.15104350802 564s ****************************************************************** 564s *** Information on right sweep 0 of instruction 1: 564s *** Elapsed wall time = 0.281312 seconds 564s *** |--> S.join = 0.003014 seconds 564s *** |--> S.solve = 0.104764 seconds 564s *** |--> S.split = 0.01181 seconds 564s *** |--> Tensor update = 0.161498 seconds 564s *** |--> create = 0.023736 seconds 564s *** |--> destroy = 0.004919 seconds 564s *** |--> disk write = 0.047618 seconds 564s *** |--> disk read = 0.022119 seconds 564s *** |--> calc = 0.062988 seconds 564s *** Disk write bandwidth = 398.127243296423 MB/s 564s *** Disk read bandwidth = 856.95771090112 MB/s 564s *** Minimum energy = -109.15104350802 564s *** Maximum discarded weight = 0 564s *** Energy difference with respect to previous leftright sweep = 2.22684093387215e-11 564s ****************************************************************** 564s *** Information on completed instruction 1: 564s *** The reduced virtual dimension DSU(2) = 1000 564s *** The total number of reduced MPS variables = 42088 564s *** Minimum energy encountered during all instructions = -109.15104350802 564s *** Minimum energy encountered during the last sweep = -109.15104350802 564s *** Maximum discarded weight during the last sweep = 0 564s ****************************************************************** 564s ******************************************** 564s *** 2-RDM and Correlations calculation *** 564s ******************************************** 564s N(N-1) = 90 564s Double trace of DMRG 2-RDM = 90 564s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 564s NOON of irrep Ag = [ 1.98871063378931 , 1.97536197539674 , 0.00984591678934008 , 0.00470461412472834 ]. 564s NOON of irrep B2g = [ 0.069752333019039 ]. 564s NOON of irrep B3g = [ 0.0697523330191363 ]. 564s NOON of irrep B1u = [ 1.97776169530098 , 0.0233211325918119 , 0.00720716782306101 , 0.00159956995771606 ]. 564s NOON of irrep B2u = [ 1.93599131409396 ]. 564s NOON of irrep B3u = [ 1.93599131409418 ]. 564s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463524509137 , 1.33874699915788 , 1.37978701948645 , 1.2042178497888 , 0.251356903221428 , 0.25135690322184 , 1.04222964224188 , 1.36623613895166 , 1.27404308407834 , 0.225830088810005 , 0.240067155383151 , 0.240067155382495 ]. 564s Idistance(0) = 8.9366033758797 564s Idistance(1) = 11.6738936239166 564s Idistance(2) = 19.8477354107472 564s *************************************************** 564s *** Timing information 2-RDM and Correlations *** 564s *************************************************** 564s *** Elapsed wall time = 0.52969 seconds 564s *** |--> MPS gauge change = 0.009166 seconds 564s *** |--> Diagram calc = 0.103955 seconds 564s *** |--> Tensor update = 0.415122 seconds 564s *** |--> create = 0.050106 seconds 564s *** |--> destroy = 0.012864 seconds 564s *** |--> disk write = 0.095536 seconds 564s *** |--> disk read = 0.045683 seconds 564s *** |--> calc = 0.210502 seconds 564s *** Disk write bandwidth = 397.096026025611 MB/s 564s *** Disk read bandwidth = 830.439461996428 MB/s 564s *************************************************** 564s Info on DMRG::operators rm call to system: 0 564s DMRGSCF::construct_gradient : Norm of the gradient = 2.87066304299991e-08 564s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 564s DMRGSCF::augmentedHessianNR : Norm of the update = 6.45139234012256e-08 564s No file /tmp/CheMPS2_eri_temp.h5 found. 564s 564s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 564s Copyright (C) 2013-2021 Sebastian Wouters 564s 564s This program is free software; you can redistribute it and/or modify 564s it under the terms of the GNU General Public License as published by 564s the Free Software Foundation; either version 2 of the License, or 564s (at your option) any later version. 564s 564s This program is distributed in the hope that it will be useful, 564s but WITHOUT ANY WARRANTY; without even the implied warranty of 564s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 564s GNU General Public License for more details. 564s 564s You should have received a copy of the GNU General Public License along 564s with this program; if not, write to the Free Software Foundation, Inc., 564s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 564s 564s Stats: nIt(DAVIDSON) = 7 564s Energy at sites (10, 11) is -101.653925888016 564s Stats: nIt(DAVIDSON) = 14 564s Energy at sites (9, 10) is -102.379494655368 565s Stats: nIt(DAVIDSON) = 20 565s Energy at sites (8, 9) is -103.196057655959 565s Stats: nIt(DAVIDSON) = 17 565s Energy at sites (7, 8) is -105.581521205785 565s Stats: nIt(DAVIDSON) = 29 565s Energy at sites (6, 7) is -107.459561770428 567s Stats: nIt(DAVIDSON) = 37 567s Energy at sites (5, 6) is -109.151034259747 567s Stats: nIt(DAVIDSON) = 11 567s Energy at sites (4, 5) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (3, 4) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (2, 3) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (1, 2) is -109.151043508009 567s ****************************************************************** 567s *** Information on left sweep 0 of instruction 0: 567s *** Elapsed wall time = 2.546644 seconds 567s *** |--> S.join = 0.002308 seconds 567s *** |--> S.solve = 2.376398 seconds 567s *** |--> S.split = 0.012003 seconds 567s *** |--> Tensor update = 0.155693 seconds 567s *** |--> create = 0.023558 seconds 567s *** |--> destroy = 0.005231 seconds 567s *** |--> disk write = 0.046339 seconds 567s *** |--> disk read = 0.01901 seconds 567s *** |--> calc = 0.061398 seconds 567s *** Disk write bandwidth = 409.051719014693 MB/s 567s *** Disk read bandwidth = 997.265811219835 MB/s 567s *** Minimum energy = -109.151043508009 567s *** Maximum discarded weight = 0 567s ****************************************************************** 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (0, 1) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (1, 2) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (2, 3) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (3, 4) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (4, 5) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (5, 6) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (6, 7) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (7, 8) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (8, 9) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (9, 10) is -109.151043508009 567s ****************************************************************** 567s *** Information on right sweep 0 of instruction 0: 567s *** Elapsed wall time = 0.286388 seconds 567s *** |--> S.join = 0.003588 seconds 567s *** |--> S.solve = 0.111999 seconds 567s *** |--> S.split = 0.01367 seconds 567s *** |--> Tensor update = 0.156846 seconds 567s *** |--> create = 0.023601 seconds 567s *** |--> destroy = 0.005064 seconds 567s *** |--> disk write = 0.04392 seconds 567s *** |--> disk read = 0.019588 seconds 567s *** |--> calc = 0.06457 seconds 567s *** Disk write bandwidth = 431.648977032993 MB/s 567s *** Disk read bandwidth = 967.686726946185 MB/s 567s *** Minimum energy = -109.151043508009 567s *** Maximum discarded weight = 0 567s *** Energy difference with respect to previous leftright sweep = 109.151043508009 567s ****************************************************************** 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (10, 11) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (9, 10) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (8, 9) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (7, 8) is -109.151043508009 567s Stats: nIt(DAVIDSON) = 1 567s Energy at sites (6, 7) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (5, 6) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (4, 5) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (3, 4) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151043508009 568s ****************************************************************** 568s *** Information on left sweep 1 of instruction 0: 568s *** Elapsed wall time = 0.539494 seconds 568s *** |--> S.join = 0.007347 seconds 568s *** |--> S.solve = 0.256347 seconds 568s *** |--> S.split = 0.032363 seconds 568s *** |--> Tensor update = 0.243033 seconds 568s *** |--> create = 0.025413 seconds 568s *** |--> destroy = 0.006257 seconds 568s *** |--> disk write = 0.047392 seconds 568s *** |--> disk read = 0.036038 seconds 568s *** |--> calc = 0.127713 seconds 568s *** Disk write bandwidth = 399.963023451677 MB/s 568s *** Disk read bandwidth = 526.056470150648 MB/s 568s *** Minimum energy = -109.151043508009 568s *** Maximum discarded weight = 0 568s ****************************************************************** 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (0, 1) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (1, 2) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (2, 3) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (3, 4) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (4, 5) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (5, 6) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (6, 7) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (7, 8) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (8, 9) is -109.151043508009 568s Stats: nIt(DAVIDSON) = 1 568s Energy at sites (9, 10) is -109.151043508009 568s ****************************************************************** 568s *** Information on right sweep 1 of instruction 0: 568s *** Elapsed wall time = 0.287835 seconds 568s *** |--> S.join = 0.002788 seconds 568s *** |--> S.solve = 0.107496 seconds 568s *** |--> S.split = 0.01162 seconds 568s *** |--> Tensor update = 0.165692 seconds 568s *** |--> create = 0.024565 seconds 568s *** |--> destroy = 0.00731 seconds 568s *** |--> disk write = 0.04311 seconds 568s *** |--> disk read = 0.019462 seconds 568s *** |--> calc = 0.071145 seconds 568s *** Disk write bandwidth = 439.759291841546 MB/s 568s *** Disk read bandwidth = 973.95168057866 MB/s 568s *** Minimum energy = -109.151043508009 568s *** Maximum discarded weight = 0 568s *** Energy difference with respect to previous leftright sweep = 0 568s ****************************************************************** 568s *** Information on completed instruction 0: 568s *** The reduced virtual dimension DSU(2) = 500 568s *** The total number of reduced MPS variables = 42088 568s *** Minimum energy encountered during all instructions = -109.151043508009 568s *** Minimum energy encountered during the last sweep = -109.151043508009 568s *** Maximum discarded weight during the last sweep = 0 568s ****************************************************************** 568s Stats: nIt(DAVIDSON) = 6 568s Energy at sites (10, 11) is -109.151043508011 568s Stats: nIt(DAVIDSON) = 8 568s Energy at sites (9, 10) is -109.151043508013 568s Stats: nIt(DAVIDSON) = 9 568s Energy at sites (8, 9) is -109.151043508013 568s Stats: nIt(DAVIDSON) = 10 568s Energy at sites (7, 8) is -109.151043508014 568s Stats: nIt(DAVIDSON) = 15 568s Energy at sites (6, 7) is -109.151043508017 569s Stats: nIt(DAVIDSON) = 15 569s Energy at sites (5, 6) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 9 570s Energy at sites (4, 5) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (3, 4) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (2, 3) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (1, 2) is -109.15104350802 570s ****************************************************************** 570s *** Information on left sweep 0 of instruction 1: 570s *** Elapsed wall time = 1.379662 seconds 570s *** |--> S.join = 0.003857 seconds 570s *** |--> S.solve = 1.195169 seconds 570s *** |--> S.split = 0.015214 seconds 570s *** |--> Tensor update = 0.165128 seconds 570s *** |--> create = 0.025447 seconds 570s *** |--> destroy = 0.007485 seconds 570s *** |--> disk write = 0.046638 seconds 570s *** |--> disk read = 0.020348 seconds 570s *** |--> calc = 0.0651050000000001 seconds 570s *** Disk write bandwidth = 406.429255272994 MB/s 570s *** Disk read bandwidth = 931.689751881711 MB/s 570s *** Minimum energy = -109.15104350802 570s *** Maximum discarded weight = 0 570s ****************************************************************** 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (0, 1) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (1, 2) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (2, 3) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (3, 4) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (4, 5) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (5, 6) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (6, 7) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (7, 8) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (8, 9) is -109.15104350802 570s Stats: nIt(DAVIDSON) = 1 570s Energy at sites (9, 10) is -109.15104350802 570s ****************************************************************** 570s *** Information on right sweep 0 of instruction 1: 570s *** Elapsed wall time = 0.302207 seconds 570s *** |--> S.join = 0.003647 seconds 570s *** |--> S.solve = 0.116293 seconds 570s *** |--> S.split = 0.013217 seconds 570s *** |--> Tensor update = 0.168817 seconds 570s *** |--> create = 0.025887 seconds 570s *** |--> destroy = 0.008033 seconds 570s *** |--> disk write = 0.04816 seconds 570s *** |--> disk read = 0.021044 seconds 570s *** |--> calc = 0.065575 seconds 570s *** Disk write bandwidth = 393.646658456999 MB/s 570s *** Disk read bandwidth = 900.73406231809 MB/s 570s *** Minimum energy = -109.15104350802 570s *** Maximum discarded weight = 0 570s *** Energy difference with respect to previous leftright sweep = 1.1112888387288e-11 570s ****************************************************************** 570s *** Information on completed instruction 1: 570s *** The reduced virtual dimension DSU(2) = 1000 570s *** The total number of reduced MPS variables = 42088 570s *** Minimum energy encountered during all instructions = -109.15104350802 570s *** Minimum energy encountered during the last sweep = -109.15104350802 570s *** Maximum discarded weight during the last sweep = 0 570s ****************************************************************** 570s **************************************************** 570s *** 2-RDM, 3-RDM, and Correlations calculation *** 570s **************************************************** 571s N(N-1) = 90 571s Double trace of DMRG 2-RDM = 90.0000000000001 571s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 571s NOON of irrep Ag = [ 1.98871063378997 , 1.97536197539759 , 0.009845916789734 , 0.00470461412476391 ]. 571s NOON of irrep B2g = [ 0.0697523330197133 ]. 571s NOON of irrep B3g = [ 0.0697523330198104 ]. 571s NOON of irrep B1u = [ 1.97776169529991 , 0.0233211325919562 , 0.00720716782287581 , 0.00159956995776291 ]. 571s NOON of irrep B2u = [ 1.93599131409285 ]. 571s NOON of irrep B3u = [ 1.93599131409307 ]. 572s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463524509229 , 1.33874699915784 , 1.37978701948701 , 1.20421784979531 , 0.251356903224349 , 0.251356903224761 , 1.04222964223786 , 1.36623613895188 , 1.27404308407901 , 0.22583008881107 , 0.240067155386945 , 0.240067155386286 ]. 572s Idistance(0) = 8.93660337590526 572s Idistance(1) = 11.6738936239317 572s Idistance(2) = 19.847735410569 572s N(N-1)(N-2) = 720 572s Triple trace of DMRG 3-RDM = 719.999999999999 572s *********************************************************** 572s *** Timing information 2-RDM, 3-RDM, and Correlations *** 572s *********************************************************** 572s *** Elapsed wall time = 1.582626 seconds 572s *** |--> MPS gauge change = 0.237092 seconds 572s *** |--> Diagram calc = 0.439349 seconds 572s *** |--> Tensor update = 0.892246 seconds 572s *** |--> create = 0.103223 seconds 572s *** |--> destroy = 0.034938 seconds 572s *** |--> disk write = 0.108969 seconds 572s *** |--> disk read = 0.05034 seconds 572s *** |--> calc = 0.596403 seconds 572s *** Disk write bandwidth = 348.1445726985 MB/s 572s *** Disk read bandwidth = 753.614738625006 MB/s 572s *********************************************************** 574s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 1.938474 seconds. 574s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 575s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 1.932847 seconds. 576s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 578s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 1.996872 seconds. 578s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 579s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 1.935146 seconds. 580s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 581s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 1.934931 seconds. 581s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 583s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 1.943108 seconds. 583s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 585s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.010919 seconds. 586s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 588s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.191263 seconds. 588s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 590s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.043082 seconds. 590s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 592s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 1.959701 seconds. 592s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 594s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.011031 seconds. 594s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 596s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.021198 seconds. 596s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 596s DMRG::solve_fock : Accuracy = 0 597s DMRG::solve_fock : Accuracy = 1.11022302462516e-15 598s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 2.012155 seconds. 598s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 598s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 599s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 600s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 1.995928 seconds. 600s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 600s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 603s DMRG::solve_fock : Accuracy = 5.55111512312578e-16 604s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 4.16419 seconds. 604s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 604s DMRG::solve_fock : Accuracy = 1.13797860024079e-15 605s DMRG::solve_fock : Accuracy = 0 606s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.055559 seconds. 606s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 606s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 607s DMRG::solve_fock : Accuracy = 1.11022302462516e-16 608s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.009314 seconds. 608s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 608s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 609s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 610s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 1.954165 seconds. 610s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 610s DMRG::solve_fock : Accuracy = 7.21644966006352e-16 611s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 612s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 1.998331 seconds. 612s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 612s DMRG::solve_fock : Accuracy = 1.74860126378462e-15 613s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 615s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.125545 seconds. 615s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 615s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 616s DMRG::solve_fock : Accuracy = 1.94289029309402e-16 617s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.147804 seconds. 617s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 617s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 618s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 619s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 2.046937 seconds. 619s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 619s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 620s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 621s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.124442 seconds. 621s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 621s DMRG::solve_fock : Accuracy = 7.7715611723761e-16 622s DMRG::solve_fock : Accuracy = 1.66533453693773e-16 623s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 2.034876 seconds. 623s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 623s Info on DMRG::operators rm call to system: 0 623s CASPT2 : Deviation from pseudocanonical = 3.11380861643668 623s No file /tmp/CheMPS2_eri_temp.h5 found. 623s CASPT2 : Deviation from pseudocanonical = 3.74254078385829e-15 623s CASPT2 : Old size V_SD space = 7826 625s CASPT2 : Wall time tensors = 1.318854 seconds 628s CASPT2 : New size V_SD space = 7766 628s CASPT2 : Wall time diag(ovlp) = 3.139816 seconds 628s CASPT2 : Solution algorithm = Davidson 628s CASPT2 : Minimum(diagonal) = 1.24525740084914 628s CASPT2 : Number of iterations = 13 628s CASPT2 : Residual norm = 3.55077144520603e-11 628s CASPT2 : Reference weight = 0.971378386082295 628s CASPT2 : Wall time solution = 0.235624 seconds 628s CASPT2 : E2 [DIAGONAL] = -0.116186995363209 628s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484175889 628s CASPT2 : E2 [VARIATIONAL] = -0.116979484175895 628s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992196 628s Info on system( rm CheMPS2_DIIS.h5 ) = 0 628s 629s autopkgtest [19:30:53]: test bintest: -----------------------] 633s autopkgtest [19:30:57]: test bintest: - - - - - - - - - - results - - - - - - - - - - 633s bintest PASS 637s autopkgtest [19:31:01]: @@@@@@@@@@@@@@@@@@@@ summary 637s libtest FAIL non-zero exit status 1 637s pytest PASS 637s bintest PASS