0s autopkgtest [17:43:59]: starting date and time: 2025-10-18 17:43:59+0000 0s autopkgtest [17:43:59]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [17:43:59]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.t7kixdmr/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults --apt-upgrade chemps2 --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=python3-defaults/3.13.7-2 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-s390x-11.secgroup --name adt-resolute-s390x-chemps2-20251018-163813-juju-7f2275-prod-proposed-migration-environment-20-e056457c-d8d5-4915-ad34-4d98989ed460 --image adt/ubuntu-resolute-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-s390x -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 3s Creating nova instance adt-resolute-s390x-chemps2-20251018-163813-juju-7f2275-prod-proposed-migration-environment-20-e056457c-d8d5-4915-ad34-4d98989ed460 from image adt/ubuntu-resolute-s390x-server-20251018.img (UUID c47ab411-f9be-46ce-b861-20d934d06dba)... 45s autopkgtest [17:44:44]: testbed dpkg architecture: s390x 46s autopkgtest [17:44:45]: testbed apt version: 3.1.6ubuntu2 46s autopkgtest [17:44:45]: @@@@@@@@@@@@@@@@@@@@ test bed setup 46s autopkgtest [17:44:45]: testbed release detected to be: None 47s autopkgtest [17:44:46]: updating testbed package index (apt update) 47s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [83.3 kB] 47s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 47s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 48s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 48s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [28.4 kB] 48s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5028 B] 48s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [345 kB] 48s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [15.4 kB] 48s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x Packages [74.0 kB] 48s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted s390x Packages [940 B] 48s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe s390x Packages [226 kB] 48s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse s390x Packages [3812 B] 48s Fetched 781 kB in 1s (798 kB/s) 49s Reading package lists... 50s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 50s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 50s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 50s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 50s Reading package lists... 50s Reading package lists... 51s Building dependency tree... 51s Reading state information... 51s Calculating upgrade... 51s The following packages will be upgraded: 51s apt gir1.2-girepository-2.0 libapt-pkg7.0 libgirepository-1.0-1 51s libpython3-stdlib lto-disabled-list python3 python3-minimal 51s 8 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 51s Need to get 2763 kB of archives. 51s After this operation, 14.3 kB of additional disk space will be used. 51s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x python3-minimal s390x 3.13.7-2 [27.8 kB] 51s Get:2 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x python3 s390x 3.13.7-2 [23.9 kB] 51s Get:3 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x libpython3-stdlib s390x 3.13.7-2 [10.6 kB] 51s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x libapt-pkg7.0 s390x 3.1.8ubuntu1 [1144 kB] 52s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x apt s390x 3.1.8ubuntu1 [1432 kB] 52s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x libgirepository-1.0-1 s390x 1.86.0-6 [86.9 kB] 52s Get:7 http://ftpmaster.internal/ubuntu resolute/main s390x gir1.2-girepository-2.0 s390x 1.86.0-6 [25.1 kB] 52s Get:8 http://ftpmaster.internal/ubuntu resolute/main s390x lto-disabled-list all 71 [12.5 kB] 53s dpkg-preconfigure: unable to re-open stdin: No such file or directory 53s Fetched 2763 kB in 2s (1595 kB/s) 53s (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 ... 56852 files and directories currently installed.) 53s Preparing to unpack .../python3-minimal_3.13.7-2_s390x.deb ... 53s Unpacking python3-minimal (3.13.7-2) over (3.13.7-1) ... 53s Setting up python3-minimal (3.13.7-2) ... 53s (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 ... 56852 files and directories currently installed.) 53s Preparing to unpack .../0-python3_3.13.7-2_s390x.deb ... 53s running python pre-rtupdate hooks for python3.13... 53s Unpacking python3 (3.13.7-2) over (3.13.7-1) ... 53s Preparing to unpack .../1-libpython3-stdlib_3.13.7-2_s390x.deb ... 53s Unpacking libpython3-stdlib:s390x (3.13.7-2) over (3.13.7-1) ... 53s Preparing to unpack .../2-libapt-pkg7.0_3.1.8ubuntu1_s390x.deb ... 53s Unpacking libapt-pkg7.0:s390x (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 53s Preparing to unpack .../3-apt_3.1.8ubuntu1_s390x.deb ... 53s Unpacking apt (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 53s Preparing to unpack .../4-libgirepository-1.0-1_1.86.0-6_s390x.deb ... 53s Unpacking libgirepository-1.0-1:s390x (1.86.0-6) over (1.84.0-1) ... 53s Preparing to unpack .../5-gir1.2-girepository-2.0_1.86.0-6_s390x.deb ... 53s Unpacking gir1.2-girepository-2.0:s390x (1.86.0-6) over (1.84.0-1) ... 53s Preparing to unpack .../6-lto-disabled-list_71_all.deb ... 53s Unpacking lto-disabled-list (71) over (69) ... 53s Setting up lto-disabled-list (71) ... 53s Setting up libgirepository-1.0-1:s390x (1.86.0-6) ... 53s Setting up libapt-pkg7.0:s390x (3.1.8ubuntu1) ... 53s Setting up libpython3-stdlib:s390x (3.13.7-2) ... 53s Setting up apt (3.1.8ubuntu1) ... 54s Setting up python3 (3.13.7-2) ... 54s running python rtupdate hooks for python3.13... 54s running python post-rtupdate hooks for python3.13... 54s Setting up gir1.2-girepository-2.0:s390x (1.86.0-6) ... 54s Processing triggers for man-db (2.13.1-1) ... 55s Processing triggers for libc-bin (2.42-0ubuntu3) ... 55s autopkgtest [17:44:54]: upgrading testbed (apt dist-upgrade and autopurge) 56s Reading package lists... 56s Building dependency tree... 56s Reading state information... 57s Calculating upgrade... 57s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 57s Reading package lists... 57s Building dependency tree... 57s Reading state information... 57s Solving dependencies... 57s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 57s autopkgtest [17:44:56]: rebooting testbed after setup commands that affected boot 71s autopkgtest [17:45:10]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP Mon Sep 22 08:56:47 UTC 2025 73s autopkgtest [17:45:12]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 77s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 77s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 77s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 77s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 77s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 77s gpgv: Can't check signature: No public key 77s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 77s autopkgtest [17:45:16]: testing package chemps2 version 1.8.12-4 78s autopkgtest [17:45:17]: build not needed 78s autopkgtest [17:45:17]: test libtest: preparing testbed 79s Reading package lists... 79s Building dependency tree... 79s Reading state information... 79s Solving dependencies... 79s The following NEW packages will be installed: 79s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-s390x-linux-gnu 79s cpp-s390x-linux-gnu g++ g++-15 g++-15-s390x-linux-gnu g++-s390x-linux-gnu 79s gcc gcc-15 gcc-15-s390x-linux-gnu gcc-s390x-linux-gnu hdf5-helpers 79s krb5-multidev libaec-dev libaec0 libasan8 libblas3 libbrotli-dev libcc1-0 79s libchemps2-3t64 libchemps2-dev libcurl4-openssl-dev libevent-2.1-7t64 79s libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl libgnutls-dane0t64 79s libgnutls-openssl27t64 libgnutls28-dev libgomp1 libgssrpc4t64 libhdf5-310 79s libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 libhdf5-hl-310 79s libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libidn2-dev libisl23 libitm1 79s libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 79s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 79s liblapack3 libldap-dev libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 79s libpsl-dev libpython3.14-minimal libpython3.14-stdlib librhash1 librtmp-dev 79s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libubsan1 79s libunbound8 libzstd-dev nettle-dev pkgconf pkgconf-bin python3-all 79s python3-chemps2 python3-numpy python3-numpy-dev python3.14 79s python3.14-minimal zlib1g-dev 79s 0 upgraded, 86 newly installed, 0 to remove and 0 not upgraded. 79s Need to get 98.8 MB of archives. 79s After this operation, 345 MB of additional disk space will be used. 79s Get:1 http://ftpmaster.internal/ubuntu resolute/main s390x python3-numpy-dev s390x 1:2.2.4+ds-1ubuntu1 [147 kB] 79s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libblas3 s390x 3.12.1-6build1 [245 kB] 79s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x libgfortran5 s390x 15.2.0-5ubuntu1 [629 kB] 80s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x liblapack3 s390x 3.12.1-6build1 [2910 kB] 81s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x python3-numpy s390x 1:2.2.4+ds-1ubuntu1 [4399 kB] 81s Get:6 http://ftpmaster.internal/ubuntu resolute/universe s390x libpython3.14-minimal s390x 3.14.0-1 [904 kB] 82s Get:7 http://ftpmaster.internal/ubuntu resolute/universe s390x python3.14-minimal s390x 3.14.0-1 [2522 kB] 82s Get:8 http://ftpmaster.internal/ubuntu resolute/main s390x libgomp1 s390x 15.2.0-5ubuntu1 [154 kB] 82s Get:9 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec0 s390x 1.1.3-1 [25.7 kB] 82s Get:10 http://ftpmaster.internal/ubuntu resolute/universe s390x libsz2 s390x 1.1.3-1 [5442 B] 82s Get:11 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-310 s390x 1.14.5+repack-3build1 [1477 kB] 82s Get:12 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-3t64 s390x 1.8.12-4 [667 kB] 82s Get:13 http://ftpmaster.internal/ubuntu resolute/universe s390x chemps2 s390x 1.8.12-4 [28.0 kB] 82s Get:14 http://ftpmaster.internal/ubuntu resolute/main s390x cmake-data all 3.31.6-2ubuntu6 [2295 kB] 82s Get:15 http://ftpmaster.internal/ubuntu resolute/main s390x libjsoncpp26 s390x 1.9.6-3 [80.8 kB] 82s Get:16 http://ftpmaster.internal/ubuntu resolute/main s390x librhash1 s390x 1.4.6-1 [137 kB] 82s Get:17 http://ftpmaster.internal/ubuntu resolute/main s390x cmake s390x 3.31.6-2ubuntu6 [13.2 MB] 83s Get:18 http://ftpmaster.internal/ubuntu resolute/main s390x libisl23 s390x 0.27-1 [704 kB] 83s Get:19 http://ftpmaster.internal/ubuntu resolute/main s390x libmpc3 s390x 1.3.1-1build3 [57.6 kB] 83s Get:20 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15-s390x-linux-gnu s390x 15.2.0-5ubuntu1 [10.2 MB] 83s Get:21 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-15 s390x 15.2.0-5ubuntu1 [1024 B] 83s Get:22 http://ftpmaster.internal/ubuntu resolute/main s390x cpp-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [5746 B] 83s Get:23 http://ftpmaster.internal/ubuntu resolute/main s390x cpp s390x 4:15.2.0-4ubuntu1 [22.4 kB] 83s Get:24 http://ftpmaster.internal/ubuntu resolute/main s390x libcc1-0 s390x 15.2.0-5ubuntu1 [50.0 kB] 83s Get:25 http://ftpmaster.internal/ubuntu resolute/main s390x libitm1 s390x 15.2.0-5ubuntu1 [30.9 kB] 83s Get:26 http://ftpmaster.internal/ubuntu resolute/main s390x libasan8 s390x 15.2.0-5ubuntu1 [2969 kB] 84s Get:27 http://ftpmaster.internal/ubuntu resolute/main s390x libubsan1 s390x 15.2.0-5ubuntu1 [1211 kB] 84s Get:28 http://ftpmaster.internal/ubuntu resolute/main s390x libgcc-15-dev s390x 15.2.0-5ubuntu1 [1045 kB] 84s Get:29 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15-s390x-linux-gnu s390x 15.2.0-5ubuntu1 [19.9 MB] 84s Get:30 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-15 s390x 15.2.0-5ubuntu1 [512 kB] 84s Get:31 http://ftpmaster.internal/ubuntu resolute/main s390x gcc-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [1208 B] 84s Get:32 http://ftpmaster.internal/ubuntu resolute/main s390x gcc s390x 4:15.2.0-4ubuntu1 [5018 B] 84s Get:33 http://ftpmaster.internal/ubuntu resolute/main s390x libstdc++-15-dev s390x 15.2.0-5ubuntu1 [2658 kB] 84s Get:34 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15-s390x-linux-gnu s390x 15.2.0-5ubuntu1 [11.7 MB] 85s Get:35 http://ftpmaster.internal/ubuntu resolute/main s390x g++-15 s390x 15.2.0-5ubuntu1 [23.7 kB] 85s Get:36 http://ftpmaster.internal/ubuntu resolute/main s390x g++-s390x-linux-gnu s390x 4:15.2.0-4ubuntu1 [956 B] 85s Get:37 http://ftpmaster.internal/ubuntu resolute/main s390x g++ s390x 4:15.2.0-4ubuntu1 [1078 B] 85s Get:38 http://ftpmaster.internal/ubuntu resolute/universe s390x hdf5-helpers s390x 1.14.5+repack-3build1 [17.1 kB] 85s Get:39 http://ftpmaster.internal/ubuntu resolute/main s390x comerr-dev s390x 2.1-1.47.2-3ubuntu2 [44.8 kB] 85s Get:40 http://ftpmaster.internal/ubuntu resolute/main s390x libgssrpc4t64 s390x 1.21.3-5ubuntu2 [58.7 kB] 85s Get:41 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5clnt-mit12 s390x 1.21.3-5ubuntu2 [40.6 kB] 85s Get:42 http://ftpmaster.internal/ubuntu resolute/main s390x libkdb5-10t64 s390x 1.21.3-5ubuntu2 [41.9 kB] 85s Get:43 http://ftpmaster.internal/ubuntu resolute/main s390x libkadm5srv-mit12 s390x 1.21.3-5ubuntu2 [54.9 kB] 85s Get:44 http://ftpmaster.internal/ubuntu resolute/main s390x krb5-multidev s390x 1.21.3-5ubuntu2 [125 kB] 85s Get:45 http://ftpmaster.internal/ubuntu resolute/main s390x libbrotli-dev s390x 1.1.0-2build5 [398 kB] 85s Get:46 http://ftpmaster.internal/ubuntu resolute/universe s390x libchemps2-dev s390x 1.8.12-4 [728 kB] 85s Get:47 http://ftpmaster.internal/ubuntu resolute/main s390x libidn2-dev s390x 2.3.8-4 [122 kB] 85s Get:48 http://ftpmaster.internal/ubuntu resolute/main s390x libkrb5-dev s390x 1.21.3-5ubuntu2 [11.9 kB] 85s Get:49 http://ftpmaster.internal/ubuntu resolute/main s390x libldap-dev s390x 2.6.10+dfsg-1ubuntu2 [314 kB] 85s Get:50 http://ftpmaster.internal/ubuntu resolute/main s390x libpkgconf3 s390x 1.8.1-4build1 [31.3 kB] 85s Get:51 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf-bin s390x 1.8.1-4build1 [21.8 kB] 85s Get:52 http://ftpmaster.internal/ubuntu resolute/main s390x pkgconf s390x 1.8.1-4build1 [16.8 kB] 85s Get:53 http://ftpmaster.internal/ubuntu resolute/main s390x libnghttp2-dev s390x 1.64.0-1.1ubuntu1 [121 kB] 85s Get:54 http://ftpmaster.internal/ubuntu resolute/main s390x libpsl-dev s390x 0.21.2-1.1build1 [77.3 kB] 85s Get:55 http://ftpmaster.internal/ubuntu resolute/main s390x libgmpxx4ldbl s390x 2:6.3.0+dfsg-5ubuntu1 [10.1 kB] 85s Get:56 http://ftpmaster.internal/ubuntu resolute/main s390x libgmp-dev s390x 2:6.3.0+dfsg-5ubuntu1 [423 kB] 85s Get:57 http://ftpmaster.internal/ubuntu resolute/main s390x libevent-2.1-7t64 s390x 2.1.12-stable-10build1 [144 kB] 85s Get:58 http://ftpmaster.internal/ubuntu resolute/main s390x libunbound8 s390x 1.22.0-2ubuntu2 [459 kB] 85s Get:59 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-dane0t64 s390x 3.8.9-3ubuntu2 [24.5 kB] 85s Get:60 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls-openssl27t64 s390x 3.8.9-3ubuntu2 [24.5 kB] 85s Get:61 http://ftpmaster.internal/ubuntu resolute/main s390x libp11-kit-dev s390x 0.25.5-3ubuntu1 [23.5 kB] 85s Get:62 http://ftpmaster.internal/ubuntu resolute/main s390x libtasn1-6-dev s390x 4.20.0-2build1 [94.7 kB] 85s Get:63 http://ftpmaster.internal/ubuntu resolute/main s390x nettle-dev s390x 3.10.1-1 [1198 kB] 85s Get:64 http://ftpmaster.internal/ubuntu resolute/main s390x libgnutls28-dev s390x 3.8.9-3ubuntu2 [1013 kB] 85s Get:65 http://ftpmaster.internal/ubuntu resolute/main s390x zlib1g-dev s390x 1:1.3.dfsg+really1.3.1-1ubuntu2 [897 kB] 85s Get:66 http://ftpmaster.internal/ubuntu resolute/main s390x librtmp-dev s390x 2.4+20151223.gitfa8646d.1-2build8 [69.4 kB] 85s Get:67 http://ftpmaster.internal/ubuntu resolute/main s390x libssl-dev s390x 3.5.3-1ubuntu2 [2601 kB] 85s Get:68 http://ftpmaster.internal/ubuntu resolute/main s390x libssh2-1-dev s390x 1.11.1-1build1 [286 kB] 85s Get:69 http://ftpmaster.internal/ubuntu resolute/main s390x libzstd-dev s390x 1.5.7+dfsg-1build2 [415 kB] 85s Get:70 http://ftpmaster.internal/ubuntu resolute/main s390x libcurl4-openssl-dev s390x 8.14.1-2ubuntu1 [538 kB] 85s Get:71 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-cpp-310 s390x 1.14.5+repack-3build1 [117 kB] 85s Get:72 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-fortran-310 s390x 1.14.5+repack-3build1 [115 kB] 85s Get:73 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-310 s390x 1.14.5+repack-3build1 [61.1 kB] 85s Get:74 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-fortran-310 s390x 1.14.5+repack-3build1 [32.5 kB] 85s Get:75 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-hl-cpp-310 s390x 1.14.5+repack-3build1 [11.7 kB] 85s Get:76 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8 s390x 2.1.5-4ubuntu2 [147 kB] 85s Get:77 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-turbo8-dev s390x 2.1.5-4ubuntu2 [281 kB] 85s Get:78 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8 s390x 8c-2ubuntu11 [2146 B] 85s Get:79 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg8-dev s390x 8c-2ubuntu11 [1484 B] 85s Get:80 http://ftpmaster.internal/ubuntu resolute/main s390x libjpeg-dev s390x 8c-2ubuntu11 [1484 B] 85s Get:81 http://ftpmaster.internal/ubuntu resolute/universe s390x libaec-dev s390x 1.1.3-1 [23.3 kB] 85s Get:82 http://ftpmaster.internal/ubuntu resolute/universe s390x libhdf5-dev s390x 1.14.5+repack-3build1 [3383 kB] 85s Get:83 http://ftpmaster.internal/ubuntu resolute/universe s390x libpython3.14-stdlib s390x 3.14.0-1 [2373 kB] 85s Get:84 http://ftpmaster.internal/ubuntu resolute/universe s390x python3.14 s390x 3.14.0-1 [805 kB] 85s Get:85 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x python3-all s390x 3.13.7-2 [892 B] 85s Get:86 http://ftpmaster.internal/ubuntu resolute/universe s390x python3-chemps2 s390x 1.8.12-4 [122 kB] 86s Fetched 98.8 MB in 6s (15.5 MB/s) 86s Selecting previously unselected package python3-numpy-dev:s390x. 86s (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 ... 56852 files and directories currently installed.) 86s Preparing to unpack .../00-python3-numpy-dev_1%3a2.2.4+ds-1ubuntu1_s390x.deb ... 86s Unpacking python3-numpy-dev:s390x (1:2.2.4+ds-1ubuntu1) ... 86s Selecting previously unselected package libblas3:s390x. 86s Preparing to unpack .../01-libblas3_3.12.1-6build1_s390x.deb ... 86s Unpacking libblas3:s390x (3.12.1-6build1) ... 86s Selecting previously unselected package libgfortran5:s390x. 86s Preparing to unpack .../02-libgfortran5_15.2.0-5ubuntu1_s390x.deb ... 86s Unpacking libgfortran5:s390x (15.2.0-5ubuntu1) ... 86s Selecting previously unselected package liblapack3:s390x. 86s Preparing to unpack .../03-liblapack3_3.12.1-6build1_s390x.deb ... 86s Unpacking liblapack3:s390x (3.12.1-6build1) ... 86s Selecting previously unselected package python3-numpy. 86s Preparing to unpack .../04-python3-numpy_1%3a2.2.4+ds-1ubuntu1_s390x.deb ... 86s Unpacking python3-numpy (1:2.2.4+ds-1ubuntu1) ... 86s Selecting previously unselected package libpython3.14-minimal:s390x. 86s Preparing to unpack .../05-libpython3.14-minimal_3.14.0-1_s390x.deb ... 86s Unpacking libpython3.14-minimal:s390x (3.14.0-1) ... 86s Selecting previously unselected package python3.14-minimal. 86s Preparing to unpack .../06-python3.14-minimal_3.14.0-1_s390x.deb ... 86s Unpacking python3.14-minimal (3.14.0-1) ... 86s Selecting previously unselected package libgomp1:s390x. 86s Preparing to unpack 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package cmake-data. 86s Preparing to unpack .../13-cmake-data_3.31.6-2ubuntu6_all.deb ... 86s Unpacking cmake-data (3.31.6-2ubuntu6) ... 87s Selecting previously unselected package libjsoncpp26:s390x. 87s Preparing to unpack .../14-libjsoncpp26_1.9.6-3_s390x.deb ... 87s Unpacking libjsoncpp26:s390x (1.9.6-3) ... 87s Selecting previously unselected package librhash1:s390x. 87s Preparing to unpack .../15-librhash1_1.4.6-1_s390x.deb ... 87s Unpacking librhash1:s390x (1.4.6-1) ... 87s Selecting previously unselected package cmake. 87s Preparing to unpack .../16-cmake_3.31.6-2ubuntu6_s390x.deb ... 87s Unpacking cmake (3.31.6-2ubuntu6) ... 87s Selecting previously unselected package libisl23:s390x. 87s Preparing to unpack .../17-libisl23_0.27-1_s390x.deb ... 87s Unpacking libisl23:s390x (0.27-1) ... 87s Selecting previously unselected package libmpc3:s390x. 87s Preparing to unpack .../18-libmpc3_1.3.1-1build3_s390x.deb ... 87s Unpacking libmpc3:s390x (1.3.1-1build3) ... 87s Selecting previously unselected package cpp-15-s390x-linux-gnu. 87s Preparing to unpack .../19-cpp-15-s390x-linux-gnu_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking cpp-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package cpp-15. 87s Preparing to unpack .../20-cpp-15_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking cpp-15 (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package cpp-s390x-linux-gnu. 87s Preparing to unpack .../21-cpp-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 87s Unpacking cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 87s Selecting previously unselected package cpp. 87s Preparing to unpack .../22-cpp_4%3a15.2.0-4ubuntu1_s390x.deb ... 87s Unpacking cpp (4:15.2.0-4ubuntu1) ... 87s Selecting previously unselected package libcc1-0:s390x. 87s Preparing to unpack .../23-libcc1-0_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking libcc1-0:s390x (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package libitm1:s390x. 87s Preparing to unpack .../24-libitm1_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking libitm1:s390x (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package libasan8:s390x. 87s Preparing to unpack .../25-libasan8_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking libasan8:s390x (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package libubsan1:s390x. 87s Preparing to unpack .../26-libubsan1_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking libubsan1:s390x (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package libgcc-15-dev:s390x. 87s Preparing to unpack .../27-libgcc-15-dev_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking libgcc-15-dev:s390x (15.2.0-5ubuntu1) ... 87s Selecting previously unselected package gcc-15-s390x-linux-gnu. 87s Preparing to unpack .../28-gcc-15-s390x-linux-gnu_15.2.0-5ubuntu1_s390x.deb ... 87s Unpacking gcc-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 88s Selecting previously unselected package gcc-15. 88s Preparing to unpack .../29-gcc-15_15.2.0-5ubuntu1_s390x.deb ... 88s Unpacking gcc-15 (15.2.0-5ubuntu1) ... 88s Selecting previously unselected package gcc-s390x-linux-gnu. 88s Preparing to unpack .../30-gcc-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 88s Unpacking gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 88s Selecting previously unselected package gcc. 88s Preparing to unpack .../31-gcc_4%3a15.2.0-4ubuntu1_s390x.deb ... 88s Unpacking gcc (4:15.2.0-4ubuntu1) ... 88s Selecting previously unselected package libstdc++-15-dev:s390x. 88s Preparing to unpack .../32-libstdc++-15-dev_15.2.0-5ubuntu1_s390x.deb ... 88s Unpacking libstdc++-15-dev:s390x (15.2.0-5ubuntu1) ... 88s Selecting previously unselected package g++-15-s390x-linux-gnu. 88s Preparing to unpack .../33-g++-15-s390x-linux-gnu_15.2.0-5ubuntu1_s390x.deb ... 88s Unpacking g++-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 88s Selecting previously unselected package g++-15. 88s Preparing to unpack .../34-g++-15_15.2.0-5ubuntu1_s390x.deb ... 88s Unpacking g++-15 (15.2.0-5ubuntu1) ... 88s Selecting previously unselected package g++-s390x-linux-gnu. 88s Preparing to unpack .../35-g++-s390x-linux-gnu_4%3a15.2.0-4ubuntu1_s390x.deb ... 88s Unpacking g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 88s Selecting previously unselected package g++. 88s Preparing to unpack .../36-g++_4%3a15.2.0-4ubuntu1_s390x.deb ... 88s Unpacking g++ (4:15.2.0-4ubuntu1) ... 88s Selecting previously unselected package hdf5-helpers. 88s Preparing to unpack .../37-hdf5-helpers_1.14.5+repack-3build1_s390x.deb ... 88s Unpacking hdf5-helpers (1.14.5+repack-3build1) ... 88s Selecting previously unselected package comerr-dev:s390x. 88s Preparing to unpack .../38-comerr-dev_2.1-1.47.2-3ubuntu2_s390x.deb ... 88s Unpacking comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 88s Selecting previously unselected package libgssrpc4t64:s390x. 88s Preparing to unpack .../39-libgssrpc4t64_1.21.3-5ubuntu2_s390x.deb ... 88s Unpacking libgssrpc4t64:s390x (1.21.3-5ubuntu2) ... 88s Selecting previously unselected package libkadm5clnt-mit12:s390x. 88s 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Preparing to unpack .../45-libchemps2-dev_1.8.12-4_s390x.deb ... 88s Unpacking libchemps2-dev (1.8.12-4) ... 88s Selecting previously unselected package libidn2-dev:s390x. 88s Preparing to unpack .../46-libidn2-dev_2.3.8-4_s390x.deb ... 88s Unpacking libidn2-dev:s390x (2.3.8-4) ... 88s Selecting previously unselected package libkrb5-dev:s390x. 88s Preparing to unpack .../47-libkrb5-dev_1.21.3-5ubuntu2_s390x.deb ... 88s Unpacking libkrb5-dev:s390x (1.21.3-5ubuntu2) ... 88s Selecting previously unselected package libldap-dev:s390x. 88s Preparing to unpack .../48-libldap-dev_2.6.10+dfsg-1ubuntu2_s390x.deb ... 88s Unpacking libldap-dev:s390x (2.6.10+dfsg-1ubuntu2) ... 89s Selecting previously unselected package libpkgconf3:s390x. 89s Preparing to unpack .../49-libpkgconf3_1.8.1-4build1_s390x.deb ... 89s Unpacking libpkgconf3:s390x (1.8.1-4build1) ... 89s Selecting previously unselected package pkgconf-bin. 89s Preparing to unpack .../50-pkgconf-bin_1.8.1-4build1_s390x.deb ... 89s Unpacking 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.../65-librtmp-dev_2.4+20151223.gitfa8646d.1-2build8_s390x.deb ... 89s Unpacking librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-2build8) ... 89s Selecting previously unselected package libssl-dev:s390x. 89s Preparing to unpack .../66-libssl-dev_3.5.3-1ubuntu2_s390x.deb ... 89s Unpacking libssl-dev:s390x (3.5.3-1ubuntu2) ... 89s Selecting previously unselected package libssh2-1-dev:s390x. 89s Preparing to unpack .../67-libssh2-1-dev_1.11.1-1build1_s390x.deb ... 89s Unpacking libssh2-1-dev:s390x (1.11.1-1build1) ... 89s Selecting previously unselected package libzstd-dev:s390x. 89s Preparing to unpack .../68-libzstd-dev_1.5.7+dfsg-1build2_s390x.deb ... 89s Unpacking libzstd-dev:s390x (1.5.7+dfsg-1build2) ... 89s Selecting previously unselected package libcurl4-openssl-dev:s390x. 89s Preparing to unpack .../69-libcurl4-openssl-dev_8.14.1-2ubuntu1_s390x.deb ... 89s Unpacking libcurl4-openssl-dev:s390x (8.14.1-2ubuntu1) ... 89s Selecting previously unselected package libhdf5-cpp-310:s390x. 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... 89s Selecting previously unselected package libaec-dev:s390x. 89s Preparing to unpack .../80-libaec-dev_1.1.3-1_s390x.deb ... 89s Unpacking libaec-dev:s390x (1.1.3-1) ... 89s Selecting previously unselected package libhdf5-dev. 89s Preparing to unpack .../81-libhdf5-dev_1.14.5+repack-3build1_s390x.deb ... 89s Unpacking libhdf5-dev (1.14.5+repack-3build1) ... 89s Selecting previously unselected package libpython3.14-stdlib:s390x. 89s Preparing to unpack .../82-libpython3.14-stdlib_3.14.0-1_s390x.deb ... 89s Unpacking libpython3.14-stdlib:s390x (3.14.0-1) ... 89s Selecting previously unselected package python3.14. 89s Preparing to unpack .../83-python3.14_3.14.0-1_s390x.deb ... 89s Unpacking python3.14 (3.14.0-1) ... 89s Selecting previously unselected package python3-all. 89s Preparing to unpack .../84-python3-all_3.13.7-2_s390x.deb ... 89s Unpacking python3-all (3.13.7-2) ... 89s Selecting previously unselected package python3-chemps2:s390x. 89s Preparing to unpack .../85-python3-chemps2_1.8.12-4_s390x.deb ... 89s Unpacking python3-chemps2:s390x (1.8.12-4) ... 89s Setting up libgnutls-openssl27t64:s390x (3.8.9-3ubuntu2) ... 89s Setting up libzstd-dev:s390x (1.5.7+dfsg-1build2) ... 89s Setting up hdf5-helpers (1.14.5+repack-3build1) ... 89s Setting up libpython3.14-minimal:s390x (3.14.0-1) ... 89s Setting up libevent-2.1-7t64:s390x (2.1.12-stable-10build1) ... 89s Setting up libgomp1:s390x (15.2.0-5ubuntu1) ... 89s Setting up libaec0:s390x (1.1.3-1) ... 89s Setting up libpsl-dev:s390x (0.21.2-1.1build1) ... 89s Setting up libblas3:s390x (3.12.1-6build1) ... 89s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 89s Setting up libunbound8:s390x (1.22.0-2ubuntu2) ... 89s Setting up libpkgconf3:s390x (1.8.1-4build1) ... 89s Setting up libgmpxx4ldbl:s390x (2:6.3.0+dfsg-5ubuntu1) ... 89s Setting up libgnutls-dane0t64:s390x (3.8.9-3ubuntu2) ... 89s Setting up libgssrpc4t64:s390x (1.21.3-5ubuntu2) ... 89s Setting up libjsoncpp26:s390x (1.9.6-3) ... 89s Setting up libldap-dev:s390x (2.6.10+dfsg-1ubuntu2) ... 89s Setting up comerr-dev:s390x (2.1-1.47.2-3ubuntu2) ... 89s Setting up libssl-dev:s390x (3.5.3-1ubuntu2) ... 89s Setting up libmpc3:s390x (1.3.1-1build3) ... 89s Setting up python3-numpy-dev:s390x (1:2.2.4+ds-1ubuntu1) ... 89s Setting up pkgconf-bin (1.8.1-4build1) ... 89s Setting up libjpeg-turbo8:s390x (2.1.5-4ubuntu2) ... 89s Setting up libidn2-dev:s390x (2.3.8-4) ... 89s Setting up libgfortran5:s390x (15.2.0-5ubuntu1) ... 89s Setting up libubsan1:s390x (15.2.0-5ubuntu1) ... 89s Setting up zlib1g-dev:s390x (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 89s Setting up libasan8:s390x (15.2.0-5ubuntu1) ... 89s Setting up cmake-data (3.31.6-2ubuntu6) ... 89s Setting up librhash1:s390x (1.4.6-1) ... 89s Setting up libisl23:s390x (0.27-1) ... 89s Setting up libtasn1-6-dev:s390x (4.20.0-2build1) ... 89s Setting up python3.14-minimal (3.14.0-1) ... 90s Setting up libcc1-0:s390x (15.2.0-5ubuntu1) ... 90s Setting up libbrotli-dev:s390x (1.1.0-2build5) ... 90s Setting up libp11-kit-dev:s390x (0.25.5-3ubuntu1) ... 90s Setting up libsz2:s390x (1.1.3-1) ... 90s Setting up libitm1:s390x (15.2.0-5ubuntu1) ... 90s Setting up libkadm5clnt-mit12:s390x (1.21.3-5ubuntu2) ... 90s Setting up libjpeg8:s390x (8c-2ubuntu11) ... 90s Setting up libjpeg-turbo8-dev:s390x (2.1.5-4ubuntu2) ... 90s Setting up liblapack3:s390x (3.12.1-6build1) ... 90s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 90s Setting up libgcc-15-dev:s390x (15.2.0-5ubuntu1) ... 90s Setting up libgmp-dev:s390x (2:6.3.0+dfsg-5ubuntu1) ... 90s Setting up nettle-dev:s390x (3.10.1-1) ... 90s Setting up libkdb5-10t64:s390x (1.21.3-5ubuntu2) ... 90s Setting up libpython3.14-stdlib:s390x (3.14.0-1) ... 90s Setting up libaec-dev:s390x (1.1.3-1) ... 90s Setting up pkgconf:s390x (1.8.1-4build1) ... 90s Setting up libstdc++-15-dev:s390x (15.2.0-5ubuntu1) ... 90s Setting up libssh2-1-dev:s390x (1.11.1-1build1) ... 90s Setting up python3-numpy (1:2.2.4+ds-1ubuntu1) ... 94s Setting up libhdf5-310:s390x (1.14.5+repack-3build1) ... 94s Setting up cpp-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 94s Setting up libkadm5srv-mit12:s390x (1.21.3-5ubuntu2) ... 94s Setting up cmake (3.31.6-2ubuntu6) ... 94s Setting up python3.14 (3.14.0-1) ... 95s Setting up libjpeg8-dev:s390x (8c-2ubuntu11) ... 95s Setting up libhdf5-fortran-310:s390x (1.14.5+repack-3build1) ... 95s Setting up gcc-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 95s Setting up krb5-multidev:s390x (1.21.3-5ubuntu2) ... 95s Setting up libhdf5-cpp-310:s390x (1.14.5+repack-3build1) ... 95s Setting up g++-15-s390x-linux-gnu (15.2.0-5ubuntu1) ... 95s Setting up libgnutls28-dev:s390x (3.8.9-3ubuntu2) ... 95s Setting up libnghttp2-dev:s390x (1.64.0-1.1ubuntu1) ... 95s Setting up libhdf5-hl-310:s390x (1.14.5+repack-3build1) ... 95s Setting up cpp-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 95s Setting up libjpeg-dev:s390x (8c-2ubuntu11) ... 95s Setting up python3-all (3.13.7-2) ... 95s Setting up libkrb5-dev:s390x (1.21.3-5ubuntu2) ... 95s Setting up gcc-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 95s Setting up librtmp-dev:s390x (2.4+20151223.gitfa8646d.1-2build8) ... 95s Setting up libchemps2-3t64:s390x (1.8.12-4) ... 95s Setting up chemps2 (1.8.12-4) ... 95s Setting up cpp-15 (15.2.0-5ubuntu1) ... 95s Setting up cpp (4:15.2.0-4ubuntu1) ... 95s Setting up python3-chemps2:s390x (1.8.12-4) ... 95s Setting up libhdf5-hl-cpp-310:s390x (1.14.5+repack-3build1) ... 95s Setting up libhdf5-hl-fortran-310:s390x (1.14.5+repack-3build1) ... 95s Setting up libchemps2-dev (1.8.12-4) ... 95s Setting up g++-s390x-linux-gnu (4:15.2.0-4ubuntu1) ... 95s Setting up gcc-15 (15.2.0-5ubuntu1) ... 95s Setting up libcurl4-openssl-dev:s390x (8.14.1-2ubuntu1) ... 95s Setting up libhdf5-dev (1.14.5+repack-3build1) ... 95s update-alternatives: using /usr/lib/s390x-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/s390x-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 95s Setting up g++-15 (15.2.0-5ubuntu1) ... 95s Setting up gcc (4:15.2.0-4ubuntu1) ... 95s Setting up g++ (4:15.2.0-4ubuntu1) ... 95s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 95s Processing triggers for libc-bin (2.42-0ubuntu3) ... 95s Processing triggers for systemd (257.9-0ubuntu2) ... 96s Processing triggers for man-db (2.13.1-1) ... 96s Processing triggers for install-info (7.1.1-1ubuntu1) ... 98s autopkgtest [17:45:37]: test libtest: [----------------------- 98s 98s SRCDIR="$(pwd)" 98s cd $AUTOPKGTEST_TMP 98s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 98s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 98s cp $SRCDIR/debian/tests/CMakeLists.txt . 98s 98s cmake . 98s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 98s Compatibility with CMake < 3.10 will be removed from a future version of 98s CMake. 98s 98s Update the VERSION argument value. Or, use the ... syntax 98s to tell CMake that the project requires at least but has been updated 98s to work with policies introduced by or earlier. 98s 98s 98s -- The C compiler identification is GNU 15.2.0 98s -- The CXX compiler identification is GNU 15.2.0 98s -- Detecting C compiler ABI info 98s -- Detecting C compiler ABI info - done 98s -- Check for working C compiler: /usr/bin/cc - skipped 98s -- Detecting C compile features 98s -- Detecting C compile features - done 98s -- Detecting CXX compiler ABI info 98s -- Detecting CXX compiler ABI info - done 98s -- Check for working CXX compiler: /usr/bin/c++ - skipped 98s -- Detecting CXX compile features 98s -- Detecting CXX compile features - done 98s -- Configuring done (0.3s) 98s -- Generating done (0.0s) 98s -- Build files have been written to: /tmp/autopkgtest.qjc1rA/autopkgtest_tmp 98s make 98s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 99s [100%] Linking CXX executable upstream 99s [100%] Built target upstream 99s make test 99s Running tests... 99s Test project /tmp/autopkgtest.qjc1rA/autopkgtest_tmp 99s Start 1: upstream 110s 1/1 Test #1: upstream ......................... Passed 11.15 sec 110s 110s 100% tests passed, 0 tests failed out of 1 110s 110s Total Test time (real) = 11.15 sec 110s 110s 110s autopkgtest [17:45:49]: test libtest: -----------------------] 111s libtest PASS 111s autopkgtest [17:45:50]: test libtest: - - - - - - - - - - results - - - - - - - - - - 111s autopkgtest [17:45:50]: test pytest: preparing testbed 112s Reading package lists... 112s Building dependency tree... 112s Reading state information... 112s Solving dependencies... 112s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 113s autopkgtest [17:45:52]: test pytest: [----------------------- 113s 113s SRCDIR="$(pwd)" 113s cd $AUTOPKGTEST_TMP 113s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 113s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 113s 113s python3 pytest.py 114s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 114s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 114s 114s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 114s Copyright (C) 2013-2021 Sebastian Wouters 114s 114s This program is free software; you can redistribute it and/or modify 114s it under the terms of the GNU General Public License as published by 114s the Free Software Foundation; either version 2 of the License, or 114s (at your option) any later version. 114s 114s This program is distributed in the hope that it will be useful, 114s but WITHOUT ANY WARRANTY; without even the implied warranty of 114s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 114s GNU General Public License for more details. 114s 114s You should have received a copy of the GNU General Public License along 114s with this program; if not, write to the Free Software Foundation, Inc., 114s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 114s 114s Stats: nIt(DAVIDSON) = 11 114s Energy at sites (7, 8) is -30.3936138354612 114s Stats: nIt(DAVIDSON) = 15 114s Energy at sites (6, 7) is -33.6848708209307 114s Stats: nIt(DAVIDSON) = 29 114s Energy at sites (5, 6) is -37.6415877447629 114s Stats: nIt(DAVIDSON) = 22 114s Energy at sites (4, 5) is -38.0969000867352 114s Stats: nIt(DAVIDSON) = 37 114s Energy at sites (3, 4) is -39.8060426024901 114s Stats: nIt(DAVIDSON) = 9 114s Energy at sites (2, 3) is -39.8059858906788 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8059858868432 114s ****************************************************************** 114s *** Information on left sweep 0 of instruction 0: 114s *** Elapsed wall time = 0.263705 seconds 114s *** |--> S.join = 0.000289 seconds 114s *** |--> S.solve = 0.246522 seconds 114s *** |--> S.split = 0.000831 seconds 114s *** |--> Tensor update = 0.016 seconds 114s *** |--> create = 0.004698 seconds 114s *** |--> destroy = 0.000307 seconds 114s *** |--> disk write = 0.004294 seconds 114s *** |--> disk read = 0.002832 seconds 114s *** |--> calc = 0.003858 seconds 114s *** Disk write bandwidth = 76.4502999279518 MB/s 114s *** Disk read bandwidth = 116.321326649122 MB/s 114s *** Minimum energy = -39.8060426024901 114s *** Maximum discarded weight = 0 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (0, 1) is -39.8059858868432 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8059858868432 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (2, 3) is -39.8059858906842 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8060462544147 114s Stats: nIt(DAVIDSON) = 7 114s Energy at sites (4, 5) is -39.8067886681873 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (5, 6) is -39.8067868437552 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067868437552 114s ****************************************************************** 114s *** Information on right sweep 0 of instruction 0: 114s *** Elapsed wall time = 0.062096 seconds 114s *** |--> S.join = 0.000275 seconds 114s *** |--> S.solve = 0.047496 seconds 114s *** |--> S.split = 0.000717 seconds 114s *** |--> Tensor update = 0.013581 seconds 114s *** |--> create = 0.004546 seconds 114s *** |--> destroy = 0.000292 seconds 114s *** |--> disk write = 0.003058 seconds 114s *** |--> disk read = 0.002675 seconds 114s *** |--> calc = 0.003005 seconds 114s *** Disk write bandwidth = 91.9020199323496 MB/s 114s *** Disk read bandwidth = 122.720593603972 MB/s 114s *** Minimum energy = -39.8067886681873 114s *** Maximum discarded weight = 3.78229337352647e-06 114s *** Energy difference with respect to previous leftright sweep = 39.8067868437552 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (7, 8) is -39.8067868437552 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067868437548 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8067868437541 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (4, 5) is -39.8067886681661 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8068101127369 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (2, 3) is -39.8067854954351 114s Stats: nIt(DAVIDSON) = 2 114s Energy at sites (1, 2) is -39.8067854943994 114s ****************************************************************** 114s *** Information on left sweep 1 of instruction 0: 114s *** Elapsed wall time = 0.055446 seconds 114s *** |--> S.join = 0.000276 seconds 114s *** |--> S.solve = 0.041025 seconds 114s *** |--> S.split = 0.000705 seconds 114s *** |--> Tensor update = 0.013414 seconds 114s *** |--> create = 0.004515 seconds 114s *** |--> destroy = 0.000264 seconds 114s *** |--> disk write = 0.002823 seconds 114s *** |--> disk read = 0.002527 seconds 114s *** |--> calc = 0.003277 seconds 114s *** Disk write bandwidth = 98.5659397623871 MB/s 114s *** Disk read bandwidth = 111.213445569104 MB/s 114s *** Minimum energy = -39.8068101127369 114s *** Maximum discarded weight = 3.71286620292734e-06 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (0, 1) is -39.8067854943607 114s Stats: nIt(DAVIDSON) = 2 114s Energy at sites (1, 2) is -39.8067854943994 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (2, 3) is -39.8067854954373 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8068101036395 114s Stats: nIt(DAVIDSON) = 5 114s Energy at sites (4, 5) is -39.8067888433311 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (5, 6) is -39.806787028114 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067870281018 114s ****************************************************************** 114s *** Information on right sweep 1 of instruction 0: 114s *** Elapsed wall time = 0.06102 seconds 114s *** |--> S.join = 0.000258 seconds 114s *** |--> S.solve = 0.043881 seconds 114s *** |--> S.split = 0.001833 seconds 114s *** |--> Tensor update = 0.015019 seconds 114s *** |--> create = 0.004773 seconds 114s *** |--> destroy = 0.000354 seconds 114s *** |--> disk write = 0.003085 seconds 114s *** |--> disk read = 0.002634 seconds 114s *** |--> calc = 0.004162 seconds 114s *** Disk write bandwidth = 90.5659828618821 MB/s 114s *** Disk read bandwidth = 105.638438856955 MB/s 114s *** Minimum energy = -39.8068101036395 114s *** Maximum discarded weight = 3.71529975944689e-06 114s *** Energy difference with respect to previous leftright sweep = 1.84346575338168e-07 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (7, 8) is -39.8067870280995 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067870281 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8067870280951 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (4, 5) is -39.8067888433108 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8068101042864 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (2, 3) is -39.8067854943874 114s Stats: nIt(DAVIDSON) = 2 114s Energy at sites (1, 2) is -39.8067854933497 114s ****************************************************************** 114s *** Information on left sweep 2 of instruction 0: 114s *** Elapsed wall time = 0.070867 seconds 114s *** |--> S.join = 0.000304 seconds 114s *** |--> S.solve = 0.049946 seconds 114s *** |--> S.split = 0.00096 seconds 114s *** |--> Tensor update = 0.019616 seconds 114s *** |--> create = 0.006032 seconds 114s *** |--> destroy = 0.000447 seconds 114s *** |--> disk write = 0.004652 seconds 114s *** |--> disk read = 0.004079 seconds 114s *** |--> calc = 0.004396 seconds 114s *** Disk write bandwidth = 59.8133379082585 MB/s 114s *** Disk read bandwidth = 68.4962140546473 MB/s 114s *** Minimum energy = -39.8068101042864 114s *** Maximum discarded weight = 3.7140074146268e-06 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 2 114s Energy at sites (0, 1) is -39.8067854933178 114s Stats: nIt(DAVIDSON) = 2 114s Energy at sites (1, 2) is -39.8067854933497 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (2, 3) is -39.8067854943896 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8068101091433 114s Stats: nIt(DAVIDSON) = 5 114s Energy at sites (4, 5) is -39.8067888434791 114s Stats: nIt(DAVIDSON) = 3 114s Energy at sites (5, 6) is -39.8067870283804 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067870283718 114s ****************************************************************** 114s *** Information on right sweep 2 of instruction 0: 114s *** Elapsed wall time = 0.058383 seconds 114s *** |--> S.join = 0.000259 seconds 114s *** |--> S.solve = 0.043822 seconds 114s *** |--> S.split = 0.000703 seconds 114s *** |--> Tensor update = 0.013569 seconds 114s *** |--> create = 0.004849 seconds 114s *** |--> destroy = 0.000321 seconds 114s *** |--> disk write = 0.002713 seconds 114s *** |--> disk read = 0.002731 seconds 114s *** |--> calc = 0.002952 seconds 114s *** Disk write bandwidth = 102.984171444492 MB/s 114s *** Disk read bandwidth = 101.886359556653 MB/s 114s *** Minimum energy = -39.8068101091433 114s *** Maximum discarded weight = 3.71575678055355e-06 114s *** Energy difference with respect to previous leftright sweep = 2.70048872152984e-10 114s ****************************************************************** 114s *** Information on completed instruction 0: 114s *** The reduced virtual dimension DSU(2) = 30 114s *** The total number of reduced MPS variables = 1171 114s *** Minimum energy encountered during all instructions = -39.8068101127369 114s *** Minimum energy encountered during the last sweep = -39.8068101091433 114s *** Maximum discarded weight during the last sweep = 3.71575678055355e-06 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (7, 8) is -39.8067870283689 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8067870283689 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8067870283689 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (4, 5) is -39.8067888434588 114s Stats: nIt(DAVIDSON) = 6 114s Energy at sites (3, 4) is -39.8068129969336 114s Stats: nIt(DAVIDSON) = 4 114s Energy at sites (2, 3) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8068131148423 114s ****************************************************************** 114s *** Information on left sweep 0 of instruction 1: 114s *** Elapsed wall time = 0.072623 seconds 114s *** |--> S.join = 0.000372 seconds 114s *** |--> S.solve = 0.053457 seconds 114s *** |--> S.split = 0.001935 seconds 114s *** |--> Tensor update = 0.016834 seconds 114s *** |--> create = 0.004576 seconds 114s *** |--> destroy = 0.000597 seconds 114s *** |--> disk write = 0.003315 seconds 114s *** |--> disk read = 0.002565 seconds 114s *** |--> calc = 0.005777 seconds 114s *** Disk write bandwidth = 261.951751478837 MB/s 114s *** Disk read bandwidth = 108.926338061952 MB/s 114s *** Minimum energy = -39.8068131148424 114s *** Maximum discarded weight = 0 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (0, 1) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (2, 3) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (3, 4) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (4, 5) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8068131148423 114s ****************************************************************** 114s *** Information on right sweep 0 of instruction 1: 114s *** Elapsed wall time = 0.032266 seconds 114s *** |--> S.join = 0.000348 seconds 114s *** |--> S.solve = 0.015212 seconds 114s *** |--> S.split = 0.000768 seconds 114s *** |--> Tensor update = 0.015914 seconds 114s *** |--> create = 0.004579 seconds 114s *** |--> destroy = 0.000381 seconds 114s *** |--> disk write = 0.003208 seconds 114s *** |--> disk read = 0.002743 seconds 114s *** |--> calc = 0.004995 seconds 114s *** Disk write bandwidth = 271.045656275571 MB/s 114s *** Disk read bandwidth = 316.576761265893 MB/s 114s *** Minimum energy = -39.8068131148424 114s *** Maximum discarded weight = 0 114s *** Energy difference with respect to previous leftright sweep = 2.60864704912933e-05 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (7, 8) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (4, 5) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (3, 4) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (2, 3) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8068131148423 114s ****************************************************************** 114s *** Information on left sweep 1 of instruction 1: 114s *** Elapsed wall time = 0.033234 seconds 114s *** |--> S.join = 0.000365 seconds 114s *** |--> S.solve = 0.015312 seconds 114s *** |--> S.split = 0.000971 seconds 114s *** |--> Tensor update = 0.016563 seconds 114s *** |--> create = 0.004665 seconds 114s *** |--> destroy = 0.00034 seconds 114s *** |--> disk write = 0.003116 seconds 114s *** |--> disk read = 0.002649 seconds 114s *** |--> calc = 0.005789 seconds 114s *** Disk write bandwidth = 278.681019304347 MB/s 114s *** Disk read bandwidth = 328.24253126917 MB/s 114s *** Minimum energy = -39.8068131148424 114s *** Maximum discarded weight = 0 114s ****************************************************************** 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (0, 1) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (1, 2) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (2, 3) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (3, 4) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (4, 5) is -39.8068131148424 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (5, 6) is -39.8068131148423 114s Stats: nIt(DAVIDSON) = 1 114s Energy at sites (6, 7) is -39.8068131148423 114s ****************************************************************** 114s *** Information on right sweep 1 of instruction 1: 114s *** Elapsed wall time = 0.034667 seconds 114s *** |--> S.join = 0.000686 seconds 114s *** |--> S.solve = 0.016173 seconds 114s *** |--> S.split = 0.000832 seconds 114s *** |--> Tensor update = 0.016939 seconds 114s *** |--> create = 0.004896 seconds 114s *** |--> destroy = 0.000419 seconds 114s *** |--> disk write = 0.003499 seconds 114s *** |--> disk read = 0.002843 seconds 114s *** |--> calc = 0.005275 seconds 114s *** Disk write bandwidth = 248.503705439277 MB/s 114s *** Disk read bandwidth = 305.441454854852 MB/s 114s *** Minimum energy = -39.8068131148424 114s *** Maximum discarded weight = 0 114s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 114s ****************************************************************** 114s *** Information on completed instruction 1: 114s *** The reduced virtual dimension DSU(2) = 1000 114s *** The total number of reduced MPS variables = 3039 114s *** Minimum energy encountered during all instructions = -39.8068131148424 114s *** Minimum energy encountered during the last sweep = -39.8068131148424 114s *** Maximum discarded weight during the last sweep = 0 114s ****************************************************************** 114s ******************************************** 114s *** 2-RDM and Correlations calculation *** 114s ******************************************** 114s N(N-1) = 90 114s Double trace of DMRG 2-RDM = 90 114s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148421 114s NOON of irrep A1 = [ 1.99996665504374 , 1.98461561818004 , 1.97509347002334 , 0.0231250678126825 , 0.0207621010256075 ]. 114s NOON of irrep B1 = [ 1.97509347208238 , 0.0231250718992104 ]. 114s NOON of irrep B2 = [ 1.97509347200903 , 0.0231250719239615 ]. 114s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264698016136 , 0.084758286198115 , 0.120934369676558 , 0.113929828364934 , 0.107031841875056 , 0.108124272981413 , 0.10368994117648 , 0.108124273158883 , 0.103689941236285 ]. 114s Idistance(0) = 0.834026518049333 114s Idistance(1) = 2.05210402797473 114s Idistance(2) = 7.44397989106667 114s *************************************************** 114s *** Timing information 2-RDM and Correlations *** 114s *************************************************** 114s *** Elapsed wall time = 0.050104 seconds 114s *** |--> MPS gauge change = 0.000502 seconds 114s *** |--> Diagram calc = 0.0111 seconds 114s *** |--> Tensor update = 0.038235 seconds 114s *** |--> create = 0.010914 seconds 114s *** |--> destroy = 0.000736 seconds 114s *** |--> disk write = 0.007065 seconds 114s *** |--> disk read = 0.006231 seconds 114s *** |--> calc = 0.013258 seconds 114s *** Disk write bandwidth = 248.965555610846 MB/s 114s *** Disk read bandwidth = 282.288822081628 MB/s 114s *************************************************** 114s FCI::Startup : Number of variables in the FCI vector = 4076 114s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 114s FCI::matvec : Wall time = 0.003372 seconds 114s FCI::matvec : Wall time = 0.00339 seconds 114s FCI::matvec : Wall time = 0.003281 seconds 114s FCI::matvec : Wall time = 0.002639 seconds 114s FCI::matvec : Wall time = 0.003218 seconds 114s FCI::matvec : Wall time = 0.00332 seconds 114s FCI::matvec : Wall time = 0.003227 seconds 114s FCI::matvec : Wall time = 0.002369 seconds 114s FCI::matvec : Wall time = 0.003206 seconds 114s FCI::matvec : Wall time = 0.003342 seconds 114s FCI::matvec : Wall time = 0.003117 seconds 114s FCI::matvec : Wall time = 0.00324 seconds 114s FCI::matvec : Wall time = 0.003157 seconds 114s FCI::matvec : Wall time = 0.003319 seconds 114s FCI::matvec : Wall time = 0.003405 seconds 114s FCI::matvec : Wall time = 0.003549 seconds 114s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 114s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 114s FCI::Fill2RDM : Wall time = 0.015978 seconds 114s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 114s Info on DMRG::operators rm call to system: 0 114s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.1564882314431872e-06 114s ================> Did test 3 succeed : yes 114s 115s autopkgtest [17:45:54]: test pytest: -----------------------] 115s pytest PASS 115s autopkgtest [17:45:54]: test pytest: - - - - - - - - - - results - - - - - - - - - - 116s autopkgtest [17:45:55]: test bintest: preparing testbed 116s Reading package lists... 116s Building dependency tree... 116s Reading state information... 116s Solving dependencies... 116s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 117s autopkgtest [17:45:56]: test bintest: [----------------------- 117s 117s SRCDIR="$(pwd)" 117s cd $AUTOPKGTEST_TMP 117s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 117s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 117s 117s chemps2 --file=bintest.input 117s 117s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 117s 117s FCIDUMP = N2.CCPVDZ.FCIDUMP 117s GROUP = d2h 117s MULTIPLICITY = 1 117s NELECTRONS = 14 117s IRREP = Ag 117s EXCITATION = 0 117s SWEEP_STATES = [ 500 ; 1000 ] 117s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 117s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 117s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 117s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 117s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 117s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 117s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 117s SCF_STATE_AVG = FALSE 117s SCF_DIIS_THR = 0.01 117s SCF_GRAD_THR = 1e-07 117s SCF_MAX_ITER = 50 117s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 117s SCF_MOLDEN = 117s CASPT2_CALC = TRUE 117s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 117s CASPT2_IPEA = 0 117s CASPT2_IMAG = 0 117s CASPT2_CHECKPT = TRUE 117s CASPT2_CUMUL = FALSE 117s PRINT_CORR = FALSE 117s TMP_FOLDER = /tmp 117s 117s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 117s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 117s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 117s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 117s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 117s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 117s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 117s EdmistonRuedenberg::Optimize : Cost function at start = 6.26993931959692 117s Cost function at stop = 6.99966515471458 117s Gradient norm = 9.62770913143964e-13 after 8 iterations. 117s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.404753912011991 117s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958654004 117s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 117s 117s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 117s Copyright (C) 2013-2021 Sebastian Wouters 117s 117s This program is free software; you can redistribute it and/or modify 117s it under the terms of the GNU General Public License as published by 117s the Free Software Foundation; either version 2 of the License, or 117s (at your option) any later version. 117s 117s This program is distributed in the hope that it will be useful, 117s but WITHOUT ANY WARRANTY; without even the implied warranty of 117s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 117s GNU General Public License for more details. 117s 117s You should have received a copy of the GNU General Public License along 117s with this program; if not, write to the Free Software Foundation, Inc., 117s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 117s 118s Stats: nIt(DAVIDSON) = 6 118s Energy at sites (10, 11) is -102.547854742199 118s Stats: nIt(DAVIDSON) = 22 118s Energy at sites (9, 10) is -103.277368684831 118s Stats: nIt(DAVIDSON) = 18 118s Energy at sites (8, 9) is -103.955429770905 118s Stats: nIt(DAVIDSON) = 25 118s Energy at sites (7, 8) is -104.816342014794 118s Stats: nIt(DAVIDSON) = 31 118s Energy at sites (6, 7) is -107.920651033076 123s Stats: nIt(DAVIDSON) = 36 123s Energy at sites (5, 6) is -109.09968476773 123s Stats: nIt(DAVIDSON) = 7 123s Energy at sites (4, 5) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (3, 4) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (2, 3) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (1, 2) is -109.099687575557 123s ****************************************************************** 123s *** Information on left sweep 0 of instruction 0: 123s *** Elapsed wall time = 5.817471 seconds 123s *** |--> S.join = 0.001575 seconds 123s *** |--> S.solve = 5.642511 seconds 123s *** |--> S.split = 0.007666 seconds 123s *** |--> Tensor update = 0.165578 seconds 123s *** |--> create = 0.026616 seconds 123s *** |--> destroy = 0.001731 seconds 123s *** |--> disk write = 0.016537 seconds 123s *** |--> disk read = 0.010049 seconds 123s *** |--> calc = 0.110628 seconds 123s *** Disk write bandwidth = 1146.22045155844 MB/s 123s *** Disk read bandwidth = 1886.55817208569 MB/s 123s *** Minimum energy = -109.099687575557 123s *** Maximum discarded weight = 0 123s ****************************************************************** 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (0, 1) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (1, 2) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (2, 3) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (3, 4) is -109.099687575557 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (4, 5) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (5, 6) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (6, 7) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (7, 8) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (8, 9) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (9, 10) is -109.099687575557 124s ****************************************************************** 124s *** Information on right sweep 0 of instruction 0: 124s *** Elapsed wall time = 0.49201 seconds 124s *** |--> S.join = 0.001979 seconds 124s *** |--> S.solve = 0.278394 seconds 124s *** |--> S.split = 0.007881 seconds 124s *** |--> Tensor update = 0.203648 seconds 124s *** |--> create = 0.030191 seconds 124s *** |--> destroy = 0.00188 seconds 124s *** |--> disk write = 0.017802 seconds 124s *** |--> disk read = 0.013168 seconds 124s *** |--> calc = 0.14058 seconds 124s *** Disk write bandwidth = 1064.93781998029 MB/s 124s *** Disk read bandwidth = 1439.47809898404 MB/s 124s *** Minimum energy = -109.099687575557 124s *** Maximum discarded weight = 0 124s *** Energy difference with respect to previous leftright sweep = 109.099687575557 124s ****************************************************************** 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (10, 11) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (9, 10) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (8, 9) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (7, 8) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (6, 7) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (5, 6) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (4, 5) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (3, 4) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (2, 3) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (1, 2) is -109.099687575557 124s ****************************************************************** 124s *** Information on left sweep 1 of instruction 0: 124s *** Elapsed wall time = 0.43967 seconds 124s *** |--> S.join = 0.001648 seconds 124s *** |--> S.solve = 0.26415 seconds 124s *** |--> S.split = 0.007291 seconds 124s *** |--> Tensor update = 0.166469 seconds 124s *** |--> create = 0.028852 seconds 124s *** |--> destroy = 0.001545 seconds 124s *** |--> disk write = 0.015459 seconds 124s *** |--> disk read = 0.011579 seconds 124s *** |--> calc = 0.109009 seconds 124s *** Disk write bandwidth = 1226.14966087211 MB/s 124s *** Disk read bandwidth = 1637.27636853693 MB/s 124s *** Minimum energy = -109.099687575557 124s *** Maximum discarded weight = 0 124s ****************************************************************** 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (0, 1) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (1, 2) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (2, 3) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (3, 4) is -109.099687575557 124s Stats: nIt(DAVIDSON) = 1 124s Energy at sites (4, 5) is -109.099687575557 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (5, 6) is -109.099687575557 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (6, 7) is -109.099687575557 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (7, 8) is -109.099687575557 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (8, 9) is -109.099687575557 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (9, 10) is -109.099687575557 125s ****************************************************************** 125s *** Information on right sweep 1 of instruction 0: 125s *** Elapsed wall time = 0.429183 seconds 125s *** |--> S.join = 0.00177 seconds 125s *** |--> S.solve = 0.244106 seconds 125s *** |--> S.split = 0.007226 seconds 125s *** |--> Tensor update = 0.17593 seconds 125s *** |--> create = 0.027857 seconds 125s *** |--> destroy = 0.001593 seconds 125s *** |--> disk write = 0.015912 seconds 125s *** |--> disk read = 0.008931 seconds 125s *** |--> calc = 0.121615 seconds 125s *** Disk write bandwidth = 1191.42930312274 MB/s 125s *** Disk read bandwidth = 2122.38804248369 MB/s 125s *** Minimum energy = -109.099687575557 125s *** Maximum discarded weight = 0 125s *** Energy difference with respect to previous leftright sweep = 0 125s ****************************************************************** 125s *** Information on completed instruction 0: 125s *** The reduced virtual dimension DSU(2) = 500 125s *** The total number of reduced MPS variables = 42088 125s *** Minimum energy encountered during all instructions = -109.099687575557 125s *** Minimum energy encountered during the last sweep = -109.099687575557 125s *** Maximum discarded weight during the last sweep = 0 125s ****************************************************************** 125s Stats: nIt(DAVIDSON) = 6 125s Energy at sites (10, 11) is -109.099687575558 125s Stats: nIt(DAVIDSON) = 8 125s Energy at sites (9, 10) is -109.09968757556 125s Stats: nIt(DAVIDSON) = 9 125s Energy at sites (8, 9) is -109.099687575561 125s Stats: nIt(DAVIDSON) = 11 125s Energy at sites (7, 8) is -109.099687575562 125s Stats: nIt(DAVIDSON) = 15 125s Energy at sites (6, 7) is -109.099687575567 127s Stats: nIt(DAVIDSON) = 15 127s Energy at sites (5, 6) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 8 128s Energy at sites (4, 5) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.099687575573 128s ****************************************************************** 128s *** Information on left sweep 0 of instruction 1: 128s *** Elapsed wall time = 3.156845 seconds 128s *** |--> S.join = 0.005496 seconds 128s *** |--> S.solve = 2.934317 seconds 128s *** |--> S.split = 0.01081 seconds 128s *** |--> Tensor update = 0.205943 seconds 128s *** |--> create = 0.034146 seconds 128s *** |--> destroy = 0.002074 seconds 128s *** |--> disk write = 0.022446 seconds 128s *** |--> disk read = 0.014714 seconds 128s *** |--> calc = 0.132531 seconds 128s *** Disk write bandwidth = 844.473296240839 MB/s 128s *** Disk read bandwidth = 1288.43435308475 MB/s 128s *** Minimum energy = -109.099687575573 128s *** Maximum discarded weight = 0 128s ****************************************************************** 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (0, 1) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (4, 5) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (5, 6) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (6, 7) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (7, 8) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (8, 9) is -109.099687575573 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (9, 10) is -109.099687575573 128s ****************************************************************** 128s *** Information on right sweep 0 of instruction 1: 128s *** Elapsed wall time = 0.486406 seconds 128s *** |--> S.join = 0.001891 seconds 128s *** |--> S.solve = 0.28212 seconds 128s *** |--> S.split = 0.009132 seconds 128s *** |--> Tensor update = 0.192757 seconds 128s *** |--> create = 0.028247 seconds 128s *** |--> destroy = 0.001756 seconds 128s *** |--> disk write = 0.016725 seconds 128s *** |--> disk read = 0.010005 seconds 128s *** |--> calc = 0.136002 seconds 128s *** Disk write bandwidth = 1133.51408497991 MB/s 128s *** Disk read bandwidth = 1894.55748200119 MB/s 128s *** Minimum energy = -109.099687575573 128s *** Maximum discarded weight = 0 128s *** Energy difference with respect to previous leftright sweep = 1.55182533490006e-11 128s ****************************************************************** 128s *** Information on completed instruction 1: 128s *** The reduced virtual dimension DSU(2) = 1000 128s *** The total number of reduced MPS variables = 42088 128s *** Minimum energy encountered during all instructions = -109.099687575573 128s *** Minimum energy encountered during the last sweep = -109.099687575573 128s *** Maximum discarded weight during the last sweep = 0 128s ****************************************************************** 128s ******************************************** 128s *** 2-RDM and Correlations calculation *** 128s ******************************************** 129s N(N-1) = 90 129s Double trace of DMRG 2-RDM = 90.0000000000001 129s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 129s NOON of irrep Ag = [ 1.99138016939326 , 1.97745435178418 , 0.0088188283272273 , 0.00388042269323236 ]. 129s NOON of irrep B2g = [ 0.0590230249090787 ]. 129s NOON of irrep B3g = [ 0.0590230249090784 ]. 129s NOON of irrep B1u = [ 1.97882815432512 , 0.0197796460312743 , 0.00616290734186714 , 0.000472709373556298 ]. 129s NOON of irrep B2u = [ 1.94758838045607 ]. 129s NOON of irrep B3u = [ 1.94758838045608 ]. 129s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.11065680508793 , 0.843681999449417 , 1.34276475236828 , 1.2103992804699 , 0.219549550728566 , 0.219549550728565 , 0.651846653709358 , 1.11454423407888 , 1.38528984303559 , 0.840595716060134 , 0.205893588661395 , 0.205893588661394 ]. 129s Idistance(0) = 8.15621982459768 129s Idistance(1) = 11.0193854280218 129s Idistance(2) = 19.388448586476 129s *************************************************** 129s *** Timing information 2-RDM and Correlations *** 129s *************************************************** 129s *** Elapsed wall time = 0.632304 seconds 129s *** |--> MPS gauge change = 0.003359 seconds 129s *** |--> Diagram calc = 0.148915 seconds 129s *** |--> Tensor update = 0.478221 seconds 129s *** |--> create = 0.0746149999999999 seconds 129s *** |--> destroy = 0.00504100000000001 seconds 129s *** |--> disk write = 0.048531 seconds 129s *** |--> disk read = 0.034912 seconds 129s *** |--> calc = 0.314925 seconds 129s *** Disk write bandwidth = 781.7058363187 MB/s 129s *** Disk read bandwidth = 1086.64544977036 MB/s 129s *************************************************** 129s Info on DMRG::operators rm call to system: 0 129s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633384787 129s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 129s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996935411 129s EdmistonRuedenberg::Optimize : Cost function at start = 6.75957402343163 129s Cost function at stop = 7.43226221253452 129s Gradient norm = 6.33643515804018e-11 after 5 iterations. 129s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.253310787451716 129s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659829981 129s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 129s 129s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 129s Copyright (C) 2013-2021 Sebastian Wouters 129s 129s This program is free software; you can redistribute it and/or modify 129s it under the terms of the GNU General Public License as published by 129s the Free Software Foundation; either version 2 of the License, or 129s (at your option) any later version. 129s 129s This program is distributed in the hope that it will be useful, 129s but WITHOUT ANY WARRANTY; without even the implied warranty of 129s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 129s GNU General Public License for more details. 129s 129s You should have received a copy of the GNU General Public License along 129s with this program; if not, write to the Free Software Foundation, Inc., 129s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 129s 129s Stats: nIt(DAVIDSON) = 8 129s Energy at sites (10, 11) is -102.638437750342 129s Stats: nIt(DAVIDSON) = 14 129s Energy at sites (9, 10) is -103.028752312612 129s Stats: nIt(DAVIDSON) = 16 129s Energy at sites (8, 9) is -104.023857216821 129s Stats: nIt(DAVIDSON) = 18 129s Energy at sites (7, 8) is -105.64033354196 130s Stats: nIt(DAVIDSON) = 24 130s Energy at sites (6, 7) is -107.984519733571 133s Stats: nIt(DAVIDSON) = 30 133s Energy at sites (5, 6) is -109.143308296404 134s Stats: nIt(DAVIDSON) = 8 134s Energy at sites (4, 5) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (3, 4) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (2, 3) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (1, 2) is -109.143312452711 134s ****************************************************************** 134s *** Information on left sweep 0 of instruction 0: 134s *** Elapsed wall time = 4.946919 seconds 134s *** |--> S.join = 0.002862 seconds 134s *** |--> S.solve = 4.748528 seconds 134s *** |--> S.split = 0.01354 seconds 134s *** |--> Tensor update = 0.181711 seconds 134s *** |--> create = 0.026302 seconds 134s *** |--> destroy = 0.002096 seconds 134s *** |--> disk write = 0.016374 seconds 134s *** |--> disk read = 0.010056 seconds 134s *** |--> calc = 0.126866 seconds 134s *** Disk write bandwidth = 1157.63085424587 MB/s 134s *** Disk read bandwidth = 1885.24493549016 MB/s 134s *** Minimum energy = -109.143312452711 134s *** Maximum discarded weight = 0 134s ****************************************************************** 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (0, 1) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (1, 2) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (2, 3) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (3, 4) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (4, 5) is -109.143312452711 134s Stats: nIt(DAVIDSON) = 1 134s Energy at sites (5, 6) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (6, 7) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (7, 8) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (8, 9) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (9, 10) is -109.143312452711 135s ****************************************************************** 135s *** Information on right sweep 0 of instruction 0: 135s *** Elapsed wall time = 0.491048 seconds 135s *** |--> S.join = 0.003002 seconds 135s *** |--> S.solve = 0.2775 seconds 135s *** |--> S.split = 0.008477 seconds 135s *** |--> Tensor update = 0.201757 seconds 135s *** |--> create = 0.027145 seconds 135s *** |--> destroy = 0.002214 seconds 135s *** |--> disk write = 0.016446 seconds 135s *** |--> disk read = 0.009935 seconds 135s *** |--> calc = 0.145996 seconds 135s *** Disk write bandwidth = 1152.74371101113 MB/s 135s *** Disk read bandwidth = 1907.90615072188 MB/s 135s *** Minimum energy = -109.143312452711 135s *** Maximum discarded weight = 0 135s *** Energy difference with respect to previous leftright sweep = 109.143312452711 135s ****************************************************************** 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (10, 11) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (9, 10) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (8, 9) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (7, 8) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (6, 7) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (5, 6) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (4, 5) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (3, 4) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (2, 3) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (1, 2) is -109.143312452711 135s ****************************************************************** 135s *** Information on left sweep 1 of instruction 0: 135s *** Elapsed wall time = 0.498819 seconds 135s *** |--> S.join = 0.001789 seconds 135s *** |--> S.solve = 0.275287 seconds 135s *** |--> S.split = 0.008292 seconds 135s *** |--> Tensor update = 0.213069 seconds 135s *** |--> create = 0.03106 seconds 135s *** |--> destroy = 0.00681 seconds 135s *** |--> disk write = 0.029094 seconds 135s *** |--> disk read = 0.009644 seconds 135s *** |--> calc = 0.136435 seconds 135s *** Disk write bandwidth = 651.51053851041 MB/s 135s *** Disk read bandwidth = 1965.7842255588 MB/s 135s *** Minimum energy = -109.143312452711 135s *** Maximum discarded weight = 0 135s ****************************************************************** 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (0, 1) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (1, 2) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (2, 3) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (3, 4) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (4, 5) is -109.143312452711 135s Stats: nIt(DAVIDSON) = 1 135s Energy at sites (5, 6) is -109.143312452711 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (6, 7) is -109.143312452711 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (7, 8) is -109.143312452711 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (8, 9) is -109.143312452711 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (9, 10) is -109.143312452711 136s ****************************************************************** 136s *** Information on right sweep 1 of instruction 0: 136s *** Elapsed wall time = 0.489781 seconds 136s *** |--> S.join = 0.001761 seconds 136s *** |--> S.solve = 0.279439 seconds 136s *** |--> S.split = 0.008346 seconds 136s *** |--> Tensor update = 0.199917 seconds 136s *** |--> create = 0.027676 seconds 136s *** |--> destroy = 0.002175 seconds 136s *** |--> disk write = 0.022959 seconds 136s *** |--> disk read = 0.009604 seconds 136s *** |--> calc = 0.137479 seconds 136s *** Disk write bandwidth = 825.733832975699 MB/s 136s *** Disk read bandwidth = 1973.66176670365 MB/s 136s *** Minimum energy = -109.143312452711 136s *** Maximum discarded weight = 0 136s *** Energy difference with respect to previous leftright sweep = 8.5265128291212e-14 136s ****************************************************************** 136s *** Information on completed instruction 0: 136s *** The reduced virtual dimension DSU(2) = 500 136s *** The total number of reduced MPS variables = 42088 136s *** Minimum energy encountered during all instructions = -109.143312452711 136s *** Minimum energy encountered during the last sweep = -109.143312452711 136s *** Maximum discarded weight during the last sweep = 0 136s ****************************************************************** 136s Stats: nIt(DAVIDSON) = 6 136s Energy at sites (10, 11) is -109.143312452712 136s Stats: nIt(DAVIDSON) = 9 136s Energy at sites (9, 10) is -109.143312452716 136s Stats: nIt(DAVIDSON) = 9 136s Energy at sites (8, 9) is -109.143312452717 136s Stats: nIt(DAVIDSON) = 11 136s Energy at sites (7, 8) is -109.143312452719 136s Stats: nIt(DAVIDSON) = 15 136s Energy at sites (6, 7) is -109.143312452723 138s Stats: nIt(DAVIDSON) = 15 138s Energy at sites (5, 6) is -109.143312452727 138s Stats: nIt(DAVIDSON) = 9 138s Energy at sites (4, 5) is -109.143312452727 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (3, 4) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (2, 3) is -109.143312452727 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (1, 2) is -109.143312452728 139s ****************************************************************** 139s *** Information on left sweep 0 of instruction 1: 139s *** Elapsed wall time = 3.067611 seconds 139s *** |--> S.join = 0.00171 seconds 139s *** |--> S.solve = 2.886018 seconds 139s *** |--> S.split = 0.008595 seconds 139s *** |--> Tensor update = 0.171066 seconds 139s *** |--> create = 0.025946 seconds 139s *** |--> destroy = 0.002083 seconds 139s *** |--> disk write = 0.016407 seconds 139s *** |--> disk read = 0.009648 seconds 139s *** |--> calc = 0.116958 seconds 139s *** Disk write bandwidth = 1155.30246891094 MB/s 139s *** Disk read bandwidth = 1964.96922380691 MB/s 139s *** Minimum energy = -109.143312452728 139s *** Maximum discarded weight = 0 139s ****************************************************************** 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (0, 1) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (1, 2) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (2, 3) is -109.143312452727 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (3, 4) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (4, 5) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (5, 6) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (6, 7) is -109.143312452727 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (7, 8) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (8, 9) is -109.143312452728 139s Stats: nIt(DAVIDSON) = 1 139s Energy at sites (9, 10) is -109.143312452728 139s ****************************************************************** 139s *** Information on right sweep 0 of instruction 1: 139s *** Elapsed wall time = 0.438921 seconds 139s *** |--> S.join = 0.001634 seconds 139s *** |--> S.solve = 0.248617 seconds 139s *** |--> S.split = 0.007188 seconds 139s *** |--> Tensor update = 0.181186 seconds 139s *** |--> create = 0.027612 seconds 139s *** |--> destroy = 0.001966 seconds 139s *** |--> disk write = 0.014837 seconds 139s *** |--> disk read = 0.008505 seconds 139s *** |--> calc = 0.12825 seconds 139s *** Disk write bandwidth = 1277.7531220118 MB/s 139s *** Disk read bandwidth = 2228.69460404725 MB/s 139s *** Minimum energy = -109.143312452728 139s *** Maximum discarded weight = 0 139s *** Energy difference with respect to previous leftright sweep = 1.62287960847607e-11 139s ****************************************************************** 139s *** Information on completed instruction 1: 139s *** The reduced virtual dimension DSU(2) = 1000 139s *** The total number of reduced MPS variables = 42088 139s *** Minimum energy encountered during all instructions = -109.143312452728 139s *** Minimum energy encountered during the last sweep = -109.143312452728 139s *** Maximum discarded weight during the last sweep = 0 139s ****************************************************************** 139s ******************************************** 139s *** 2-RDM and Correlations calculation *** 139s ******************************************** 139s N(N-1) = 90 139s Double trace of DMRG 2-RDM = 90.0000000000001 139s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 139s NOON of irrep Ag = [ 1.9893408180059 , 1.97543589340271 , 0.00997224133110291 , 0.00429459168759004 ]. 139s NOON of irrep B2g = [ 0.0716418903083511 ]. 139s NOON of irrep B3g = [ 0.0716418903076653 ]. 139s NOON of irrep B1u = [ 1.97776037620507 , 0.0224295801807549 , 0.00741953549873846 , 0.000592114462935021 ]. 139s NOON of irrep B2u = [ 1.93473553430519 ]. 139s NOON of irrep B3u = [ 1.934735534304 ]. 140s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404572143 , 1.3549548699996 , 1.17745864484056 , 0.911363901469655 , 0.255601236521793 , 0.255601236519479 , 0.693543029909982 , 1.13226800428537 , 1.38170397640026 , 0.68976298704918 , 0.243176982769268 , 0.243176982772594 ]. 140s Idistance(0) = 8.76697176634909 140s Idistance(1) = 11.6059903472708 140s Idistance(2) = 19.8581211347341 140s *************************************************** 140s *** Timing information 2-RDM and Correlations *** 140s *************************************************** 140s *** Elapsed wall time = 0.622817 seconds 140s *** |--> MPS gauge change = 0.003358 seconds 140s *** |--> Diagram calc = 0.167593 seconds 140s *** |--> Tensor update = 0.450841 seconds 140s *** |--> create = 0.065854 seconds 140s *** |--> destroy = 0.00860899999999999 seconds 140s *** |--> disk write = 0.042631 seconds 140s *** |--> disk read = 0.023762 seconds 140s *** |--> calc = 0.309876 seconds 140s *** Disk write bandwidth = 889.891532977946 MB/s 140s *** Disk read bandwidth = 1596.53926194692 MB/s 140s *************************************************** 140s Info on DMRG::operators rm call to system: 0 140s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626240716 140s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 140s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947323449 140s EdmistonRuedenberg::Optimize : Cost function at start = 7.0642285262137 140s Cost function at stop = 7.722947184928 140s Gradient norm = 6.49276245791271e-09 after 8 iterations. 140s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.433059680732767 140s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062559099896 140s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 140s 140s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 140s Copyright (C) 2013-2021 Sebastian Wouters 140s 140s This program is free software; you can redistribute it and/or modify 140s it under the terms of the GNU General Public License as published by 140s the Free Software Foundation; either version 2 of the License, or 140s (at your option) any later version. 140s 140s This program is distributed in the hope that it will be useful, 140s but WITHOUT ANY WARRANTY; without even the implied warranty of 140s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 140s GNU General Public License for more details. 140s 140s You should have received a copy of the GNU General Public License along 140s with this program; if not, write to the Free Software Foundation, Inc., 140s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 140s 140s Stats: nIt(DAVIDSON) = 8 140s Energy at sites (10, 11) is -101.935161239092 140s Stats: nIt(DAVIDSON) = 12 140s Energy at sites (9, 10) is -102.780074952394 140s Stats: nIt(DAVIDSON) = 16 140s Energy at sites (8, 9) is -103.952675838462 140s Stats: nIt(DAVIDSON) = 18 140s Energy at sites (7, 8) is -105.183271720872 141s Stats: nIt(DAVIDSON) = 26 141s Energy at sites (6, 7) is -107.750237089703 145s Stats: nIt(DAVIDSON) = 36 145s Energy at sites (5, 6) is -109.149371190622 146s Stats: nIt(DAVIDSON) = 8 146s Energy at sites (4, 5) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (3, 4) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (2, 3) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (1, 2) is -109.149378607066 146s ****************************************************************** 146s *** Information on left sweep 0 of instruction 0: 146s *** Elapsed wall time = 6.198001 seconds 146s *** |--> S.join = 0.001748 seconds 146s *** |--> S.solve = 6.015944 seconds 146s *** |--> S.split = 0.007826 seconds 146s *** |--> Tensor update = 0.172122 seconds 146s *** |--> create = 0.030185 seconds 146s *** |--> destroy = 0.002101 seconds 146s *** |--> disk write = 0.015638 seconds 146s *** |--> disk read = 0.013125 seconds 146s *** |--> calc = 0.111054 seconds 146s *** Disk write bandwidth = 1212.11456755479 MB/s 146s *** Disk read bandwidth = 1444.42080543155 MB/s 146s *** Minimum energy = -109.149378607066 146s *** Maximum discarded weight = 0 146s ****************************************************************** 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (0, 1) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (1, 2) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (2, 3) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (3, 4) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (4, 5) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (5, 6) is -109.149378607066 146s Stats: nIt(DAVIDSON) = 1 146s Energy at sites (6, 7) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (7, 8) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (8, 9) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (9, 10) is -109.149378607066 147s ****************************************************************** 147s *** Information on right sweep 0 of instruction 0: 147s *** Elapsed wall time = 0.434802 seconds 147s *** |--> S.join = 0.001766 seconds 147s *** |--> S.solve = 0.251281 seconds 147s *** |--> S.split = 0.007096 seconds 147s *** |--> Tensor update = 0.174357 seconds 147s *** |--> create = 0.026445 seconds 147s *** |--> destroy = 0.002007 seconds 147s *** |--> disk write = 0.01451 seconds 147s *** |--> disk read = 0.008461 seconds 147s *** |--> calc = 0.12292 seconds 147s *** Disk write bandwidth = 1306.54879884832 MB/s 147s *** Disk read bandwidth = 2240.28455353054 MB/s 147s *** Minimum energy = -109.149378607066 147s *** Maximum discarded weight = 0 147s *** Energy difference with respect to previous leftright sweep = 109.149378607066 147s ****************************************************************** 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (10, 11) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (9, 10) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (8, 9) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (7, 8) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (6, 7) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (5, 6) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (4, 5) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (3, 4) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (2, 3) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (1, 2) is -109.149378607066 147s ****************************************************************** 147s *** Information on left sweep 1 of instruction 0: 147s *** Elapsed wall time = 0.428963 seconds 147s *** |--> S.join = 0.001699 seconds 147s *** |--> S.solve = 0.247295 seconds 147s *** |--> S.split = 0.00758 seconds 147s *** |--> Tensor update = 0.17229 seconds 147s *** |--> create = 0.026407 seconds 147s *** |--> destroy = 0.002209 seconds 147s *** |--> disk write = 0.018044 seconds 147s *** |--> disk read = 0.008163 seconds 147s *** |--> calc = 0.117458 seconds 147s *** Disk write bandwidth = 1050.49033514863 MB/s 147s *** Disk read bandwidth = 2322.43330531533 MB/s 147s *** Minimum energy = -109.149378607066 147s *** Maximum discarded weight = 0 147s ****************************************************************** 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (0, 1) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (1, 2) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (2, 3) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (3, 4) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (4, 5) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (5, 6) is -109.149378607066 147s Stats: nIt(DAVIDSON) = 1 147s Energy at sites (6, 7) is -109.149378607066 148s Stats: nIt(DAVIDSON) = 1 148s Energy at sites (7, 8) is -109.149378607066 148s Stats: nIt(DAVIDSON) = 1 148s Energy at sites (8, 9) is -109.149378607066 148s Stats: nIt(DAVIDSON) = 1 148s Energy at sites (9, 10) is -109.149378607066 148s ****************************************************************** 148s *** Information on right sweep 1 of instruction 0: 148s *** Elapsed wall time = 0.592492 seconds 148s *** |--> S.join = 0.002463 seconds 148s *** |--> S.solve = 0.31617 seconds 148s *** |--> S.split = 0.009008 seconds 148s *** |--> Tensor update = 0.264751 seconds 148s *** |--> create = 0.037761 seconds 148s *** |--> destroy = 0.002834 seconds 148s *** |--> disk write = 0.028972 seconds 148s *** |--> disk read = 0.019779 seconds 148s *** |--> calc = 0.17539 seconds 148s *** Disk write bandwidth = 654.356726193879 MB/s 148s *** Disk read bandwidth = 958.342060135592 MB/s 148s *** Minimum energy = -109.149378607066 148s *** Maximum discarded weight = 0 148s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 148s ****************************************************************** 148s *** Information on completed instruction 0: 148s *** The reduced virtual dimension DSU(2) = 500 148s *** The total number of reduced MPS variables = 42088 148s *** Minimum energy encountered during all instructions = -109.149378607066 148s *** Minimum energy encountered during the last sweep = -109.149378607066 148s *** Maximum discarded weight during the last sweep = 0 148s ****************************************************************** 148s Stats: nIt(DAVIDSON) = 6 148s Energy at sites (10, 11) is -109.149378607067 148s Stats: nIt(DAVIDSON) = 8 148s Energy at sites (9, 10) is -109.14937860707 148s Stats: nIt(DAVIDSON) = 10 148s Energy at sites (8, 9) is -109.149378607071 148s Stats: nIt(DAVIDSON) = 12 148s Energy at sites (7, 8) is -109.149378607072 148s Stats: nIt(DAVIDSON) = 16 148s Energy at sites (6, 7) is -109.149378607078 150s Stats: nIt(DAVIDSON) = 15 150s Energy at sites (5, 6) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 8 151s Energy at sites (4, 5) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (3, 4) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (2, 3) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (1, 2) is -109.149378607082 151s ****************************************************************** 151s *** Information on left sweep 0 of instruction 1: 151s *** Elapsed wall time = 3.233039 seconds 151s *** |--> S.join = 0.001877 seconds 151s *** |--> S.solve = 3.042807 seconds 151s *** |--> S.split = 0.008314 seconds 151s *** |--> Tensor update = 0.17987 seconds 151s *** |--> create = 0.031032 seconds 151s *** |--> destroy = 0.002334 seconds 151s *** |--> disk write = 0.01642 seconds 151s *** |--> disk read = 0.016296 seconds 151s *** |--> calc = 0.113767 seconds 151s *** Disk write bandwidth = 1154.3877958235 MB/s 151s *** Disk read bandwidth = 1163.35438581793 MB/s 151s *** Minimum energy = -109.149378607082 151s *** Maximum discarded weight = 0 151s ****************************************************************** 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (0, 1) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (1, 2) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (2, 3) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (3, 4) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (4, 5) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (5, 6) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (6, 7) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (7, 8) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (8, 9) is -109.149378607082 151s Stats: nIt(DAVIDSON) = 1 151s Energy at sites (9, 10) is -109.149378607082 151s ****************************************************************** 151s *** Information on right sweep 0 of instruction 1: 151s *** Elapsed wall time = 0.573532 seconds 151s *** |--> S.join = 0.002611 seconds 151s *** |--> S.solve = 0.302126 seconds 151s *** |--> S.split = 0.013813 seconds 151s *** |--> Tensor update = 0.25456 seconds 151s *** |--> create = 0.02621 seconds 151s *** |--> destroy = 0.002749 seconds 151s *** |--> disk write = 0.033552 seconds 151s *** |--> disk read = 0.012054 seconds 151s *** |--> calc = 0.179975 seconds 151s *** Disk write bandwidth = 565.034068648339 MB/s 151s *** Disk read bandwidth = 1572.51100111348 MB/s 151s *** Minimum energy = -109.149378607082 151s *** Maximum discarded weight = 0 151s *** Energy difference with respect to previous leftright sweep = 1.63140612130519e-11 151s ****************************************************************** 151s *** Information on completed instruction 1: 151s *** The reduced virtual dimension DSU(2) = 1000 151s *** The total number of reduced MPS variables = 42088 151s *** Minimum energy encountered during all instructions = -109.149378607082 151s *** Minimum energy encountered during the last sweep = -109.149378607082 151s *** Maximum discarded weight during the last sweep = 0 151s ****************************************************************** 151s ******************************************** 151s *** 2-RDM and Correlations calculation *** 151s ******************************************** 152s N(N-1) = 90 152s Double trace of DMRG 2-RDM = 90.0000000000001 152s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 152s NOON of irrep Ag = [ 1.98861892590101 , 1.97502820963916 , 0.0098828051573721 , 0.00514180126103031 ]. 152s NOON of irrep B2g = [ 0.0701062703854208 ]. 152s NOON of irrep B3g = [ 0.0701062703851019 ]. 152s NOON of irrep B1u = [ 1.97758596088608 , 0.0231015581167991 , 0.00746073420859179 , 0.00158782268140473 ]. 152s NOON of irrep B2u = [ 1.93568982068919 ]. 152s NOON of irrep B3u = [ 1.93568982068884 ]. 152s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974549007 , 1.37140388854063 , 1.28223534088973 , 1.0181079840461 , 0.252505064487156 , 0.252505064485869 , 0.427093498004985 , 1.38495216292139 , 0.872667208406099 , 1.18520320458056 , 0.241122234984911 , 0.241122234986273 ]. 152s Idistance(0) = 8.80571698915807 152s Idistance(1) = 12.2942606086919 152s Idistance(2) = 21.9344561970491 152s *************************************************** 152s *** Timing information 2-RDM and Correlations *** 152s *************************************************** 152s *** Elapsed wall time = 0.683739 seconds 152s *** |--> MPS gauge change = 0.003547 seconds 152s *** |--> Diagram calc = 0.157858 seconds 152s *** |--> Tensor update = 0.520334 seconds 152s *** |--> create = 0.082102 seconds 152s *** |--> destroy = 0.008852 seconds 152s *** |--> disk write = 0.053002 seconds 152s *** |--> disk read = 0.037977 seconds 152s *** |--> calc = 0.338233 seconds 152s *** Disk write bandwidth = 715.764800241176 MB/s 152s *** Disk read bandwidth = 998.9458341202 MB/s 152s *************************************************** 152s Info on DMRG::operators rm call to system: 0 152s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590850976 152s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 152s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831953271 152s EdmistonRuedenberg::Optimize : Cost function at start = 7.04602766336321 152s Cost function at stop = 7.87707191101287 152s Gradient norm = 9.27093395037646e-11 after 14 iterations. 152s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.900077326211244 152s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582682783522 152s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 152s 152s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 152s Copyright (C) 2013-2021 Sebastian Wouters 152s 152s This program is free software; you can redistribute it and/or modify 152s it under the terms of the GNU General Public License as published by 152s the Free Software Foundation; either version 2 of the License, or 152s (at your option) any later version. 152s 152s This program is distributed in the hope that it will be useful, 152s but WITHOUT ANY WARRANTY; without even the implied warranty of 152s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 152s GNU General Public License for more details. 152s 152s You should have received a copy of the GNU General Public License along 152s with this program; if not, write to the Free Software Foundation, Inc., 152s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 152s 152s Stats: nIt(DAVIDSON) = 7 152s Energy at sites (10, 11) is -101.684472877856 152s Stats: nIt(DAVIDSON) = 15 152s Energy at sites (9, 10) is -102.532067916268 152s Stats: nIt(DAVIDSON) = 16 152s Energy at sites (8, 9) is -103.29478526147 152s Stats: nIt(DAVIDSON) = 19 152s Energy at sites (7, 8) is -104.974857462353 153s Stats: nIt(DAVIDSON) = 27 153s Energy at sites (6, 7) is -107.808929318348 158s Stats: nIt(DAVIDSON) = 38 158s Energy at sites (5, 6) is -109.15090771655 158s Stats: nIt(DAVIDSON) = 9 158s Energy at sites (4, 5) is -109.150914172591 158s Stats: nIt(DAVIDSON) = 1 158s Energy at sites (3, 4) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (2, 3) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (1, 2) is -109.150914172591 159s ****************************************************************** 159s *** Information on left sweep 0 of instruction 0: 159s *** Elapsed wall time = 6.22764 seconds 159s *** |--> S.join = 0.002246 seconds 159s *** |--> S.solve = 6.004431 seconds 159s *** |--> S.split = 0.009725 seconds 159s *** |--> Tensor update = 0.2108 seconds 159s *** |--> create = 0.036605 seconds 159s *** |--> destroy = 0.002932 seconds 159s *** |--> disk write = 0.025126 seconds 159s *** |--> disk read = 0.01798 seconds 159s *** |--> calc = 0.128118 seconds 159s *** Disk write bandwidth = 754.399729659392 MB/s 159s *** Disk read bandwidth = 1054.39505402053 MB/s 159s *** Minimum energy = -109.150914172591 159s *** Maximum discarded weight = 0 159s ****************************************************************** 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (0, 1) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (1, 2) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (2, 3) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (3, 4) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (4, 5) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (5, 6) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (6, 7) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (7, 8) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (8, 9) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (9, 10) is -109.150914172591 159s ****************************************************************** 159s *** Information on right sweep 0 of instruction 0: 159s *** Elapsed wall time = 0.48386 seconds 159s *** |--> S.join = 0.001955 seconds 159s *** |--> S.solve = 0.278812 seconds 159s *** |--> S.split = 0.008362 seconds 159s *** |--> Tensor update = 0.194615 seconds 159s *** |--> create = 0.030157 seconds 159s *** |--> destroy = 0.002584 seconds 159s *** |--> disk write = 0.019719 seconds 159s *** |--> disk read = 0.012563 seconds 159s *** |--> calc = 0.129564 seconds 159s *** Disk write bandwidth = 961.408949302148 MB/s 159s *** Disk read bandwidth = 1508.79945931878 MB/s 159s *** Minimum energy = -109.150914172591 159s *** Maximum discarded weight = 0 159s *** Energy difference with respect to previous leftright sweep = 109.150914172591 159s ****************************************************************** 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (10, 11) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (9, 10) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (8, 9) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (7, 8) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (6, 7) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (5, 6) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (4, 5) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (3, 4) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (2, 3) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (1, 2) is -109.150914172591 159s ****************************************************************** 159s *** Information on left sweep 1 of instruction 0: 159s *** Elapsed wall time = 0.442648 seconds 159s *** |--> S.join = 0.002147 seconds 159s *** |--> S.solve = 0.259442 seconds 159s *** |--> S.split = 0.008864 seconds 159s *** |--> Tensor update = 0.172098 seconds 159s *** |--> create = 0.029092 seconds 159s *** |--> destroy = 0.002216 seconds 159s *** |--> disk write = 0.016186 seconds 159s *** |--> disk read = 0.012164 seconds 159s *** |--> calc = 0.112425 seconds 159s *** Disk write bandwidth = 1171.07670872494 MB/s 159s *** Disk read bandwidth = 1558.53527386461 MB/s 159s *** Minimum energy = -109.150914172591 159s *** Maximum discarded weight = 0 159s ****************************************************************** 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (0, 1) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (1, 2) is -109.150914172591 159s Stats: nIt(DAVIDSON) = 1 159s Energy at sites (2, 3) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (3, 4) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (4, 5) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (5, 6) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (6, 7) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (7, 8) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (8, 9) is -109.150914172591 160s Stats: nIt(DAVIDSON) = 1 160s Energy at sites (9, 10) is -109.150914172591 160s ****************************************************************** 160s *** Information on right sweep 1 of instruction 0: 160s *** Elapsed wall time = 0.444813 seconds 160s *** |--> S.join = 0.001564 seconds 160s *** |--> S.solve = 0.252246 seconds 160s *** |--> S.split = 0.00767 seconds 160s *** |--> Tensor update = 0.183218 seconds 160s *** |--> create = 0.026084 seconds 160s *** |--> destroy = 0.002211 seconds 160s *** |--> disk write = 0.016863 seconds 160s *** |--> disk read = 0.009673 seconds 160s *** |--> calc = 0.128367 seconds 160s *** Disk write bandwidth = 1124.23786225992 MB/s 160s *** Disk read bandwidth = 1959.58312906253 MB/s 160s *** Minimum energy = -109.150914172591 160s *** Maximum discarded weight = 0 160s *** Energy difference with respect to previous leftright sweep = 0 160s ****************************************************************** 160s *** Information on completed instruction 0: 160s *** The reduced virtual dimension DSU(2) = 500 160s *** The total number of reduced MPS variables = 42088 160s *** Minimum energy encountered during all instructions = -109.150914172591 160s *** Minimum energy encountered during the last sweep = -109.150914172591 160s *** Maximum discarded weight during the last sweep = 0 160s ****************************************************************** 160s Stats: nIt(DAVIDSON) = 6 160s Energy at sites (10, 11) is -109.150914172593 160s Stats: nIt(DAVIDSON) = 8 160s Energy at sites (9, 10) is -109.150914172596 160s Stats: nIt(DAVIDSON) = 9 160s Energy at sites (8, 9) is -109.150914172597 160s Stats: nIt(DAVIDSON) = 11 160s Energy at sites (7, 8) is -109.150914172598 160s Stats: nIt(DAVIDSON) = 16 160s Energy at sites (6, 7) is -109.1509141726 162s Stats: nIt(DAVIDSON) = 15 162s Energy at sites (5, 6) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 8 163s Energy at sites (4, 5) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (3, 4) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (2, 3) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (1, 2) is -109.150914172603 163s ****************************************************************** 163s *** Information on left sweep 0 of instruction 1: 163s *** Elapsed wall time = 3.169195 seconds 163s *** |--> S.join = 0.001903 seconds 163s *** |--> S.solve = 2.965195 seconds 163s *** |--> S.split = 0.013233 seconds 163s *** |--> Tensor update = 0.188552 seconds 163s *** |--> create = 0.029014 seconds 163s *** |--> destroy = 0.002724 seconds 163s *** |--> disk write = 0.020335 seconds 163s *** |--> disk read = 0.013611 seconds 163s *** |--> calc = 0.122831 seconds 163s *** Disk write bandwidth = 932.139051262448 MB/s 163s *** Disk read bandwidth = 1392.84571826384 MB/s 163s *** Minimum energy = -109.150914172603 163s *** Maximum discarded weight = 0 163s ****************************************************************** 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (0, 1) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (1, 2) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (2, 3) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (3, 4) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (4, 5) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (5, 6) is -109.150914172603 163s Stats: nIt(DAVIDSON) = 1 163s Energy at sites (6, 7) is -109.150914172603 164s Stats: nIt(DAVIDSON) = 1 164s Energy at sites (7, 8) is -109.150914172603 164s Stats: nIt(DAVIDSON) = 1 164s Energy at sites (8, 9) is -109.150914172603 164s Stats: nIt(DAVIDSON) = 1 164s Energy at sites (9, 10) is -109.150914172603 164s ****************************************************************** 164s *** Information on right sweep 0 of instruction 1: 164s *** Elapsed wall time = 0.458632 seconds 164s *** |--> S.join = 0.001849 seconds 164s *** |--> S.solve = 0.256502 seconds 164s *** |--> S.split = 0.007367 seconds 164s *** |--> Tensor update = 0.192427 seconds 164s *** |--> create = 0.027568 seconds 164s *** |--> destroy = 0.002418 seconds 164s *** |--> disk write = 0.018347 seconds 164s *** |--> disk read = 0.010527 seconds 164s *** |--> calc = 0.133553 seconds 164s *** Disk write bandwidth = 1033.30370476313 MB/s 164s *** Disk read bandwidth = 1800.61248289369 MB/s 164s *** Minimum energy = -109.150914172603 164s *** Maximum discarded weight = 0 164s *** Energy difference with respect to previous leftright sweep = 1.17950094136177e-11 164s ****************************************************************** 164s *** Information on completed instruction 1: 164s *** The reduced virtual dimension DSU(2) = 1000 164s *** The total number of reduced MPS variables = 42088 164s *** Minimum energy encountered during all instructions = -109.150914172603 164s *** Minimum energy encountered during the last sweep = -109.150914172603 164s *** Maximum discarded weight during the last sweep = 0 164s ****************************************************************** 164s ******************************************** 164s *** 2-RDM and Correlations calculation *** 164s ******************************************** 164s N(N-1) = 90 164s Double trace of DMRG 2-RDM = 90.0000000000002 164s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 164s NOON of irrep Ag = [ 1.9886424634256 , 1.975193379128 , 0.00985677964950964 , 0.00495862581955536 ]. 164s NOON of irrep B2g = [ 0.069837326072895 ]. 164s NOON of irrep B3g = [ 0.0698373260723626 ]. 164s NOON of irrep B1u = [ 1.97763471148073 , 0.0232962910512875 , 0.00728450232967509 , 0.00165114695588842 ]. 164s NOON of irrep B2u = [ 1.93590372400759 ]. 164s NOON of irrep B3u = [ 1.93590372400692 ]. 164s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539838 , 1.32233847826438 , 1.37743596601361 , 1.20957616734091 , 0.251680292828684 , 0.251680292827071 , 0.274752993084113 , 1.38041394515743 , 1.23868729791374 , 0.997129133932813 , 0.240397040762618 , 0.240397040764524 ]. 164s Idistance(0) = 8.87873562154616 164s Idistance(1) = 11.8104278348524 164s Idistance(2) = 20.1746441817732 164s *************************************************** 164s *** Timing information 2-RDM and Correlations *** 164s *************************************************** 164s *** Elapsed wall time = 0.591345 seconds 164s *** |--> MPS gauge change = 0.004378 seconds 164s *** |--> Diagram calc = 0.141756 seconds 164s *** |--> Tensor update = 0.444185 seconds 164s *** |--> create = 0.060093 seconds 164s *** |--> destroy = 0.00548900000000001 seconds 164s *** |--> disk write = 0.037673 seconds 164s *** |--> disk read = 0.024698 seconds 164s *** |--> calc = 0.316126 seconds 164s *** Disk write bandwidth = 1007.00676724399 MB/s 164s *** Disk read bandwidth = 1536.03392754 MB/s 164s *************************************************** 164s Info on DMRG::operators rm call to system: 0 164s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925771464 164s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 164s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149166005 164s EdmistonRuedenberg::Optimize : Cost function at start = 7.65340620704859 164s Cost function at stop = 7.91403326247157 164s Gradient norm = 7.20330333679791e-11 after 8 iterations. 164s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.589054660415419 164s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480798795 164s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 164s 164s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 164s Copyright (C) 2013-2021 Sebastian Wouters 164s 164s This program is free software; you can redistribute it and/or modify 164s it under the terms of the GNU General Public License as published by 164s the Free Software Foundation; either version 2 of the License, or 164s (at your option) any later version. 164s 164s This program is distributed in the hope that it will be useful, 164s but WITHOUT ANY WARRANTY; without even the implied warranty of 164s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 164s GNU General Public License for more details. 164s 164s You should have received a copy of the GNU General Public License along 164s with this program; if not, write to the Free Software Foundation, Inc., 164s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 164s 164s Stats: nIt(DAVIDSON) = 8 164s Energy at sites (10, 11) is -101.005044131138 164s Stats: nIt(DAVIDSON) = 13 164s Energy at sites (9, 10) is -102.239943639077 164s Stats: nIt(DAVIDSON) = 19 164s Energy at sites (8, 9) is -103.028337496748 164s Stats: nIt(DAVIDSON) = 20 164s Energy at sites (7, 8) is -105.268684438006 165s Stats: nIt(DAVIDSON) = 29 165s Energy at sites (6, 7) is -107.370812414127 169s Stats: nIt(DAVIDSON) = 36 169s Energy at sites (5, 6) is -109.151026717163 170s Stats: nIt(DAVIDSON) = 10 170s Energy at sites (4, 5) is -109.151034664736 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (3, 4) is -109.151034664736 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (2, 3) is -109.151034664737 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (1, 2) is -109.151034664736 170s ****************************************************************** 170s *** Information on left sweep 0 of instruction 0: 170s *** Elapsed wall time = 6.081643 seconds 170s *** |--> S.join = 0.001881 seconds 170s *** |--> S.solve = 5.89804 seconds 170s *** |--> S.split = 0.008948 seconds 170s *** |--> Tensor update = 0.172529 seconds 170s *** |--> create = 0.028107 seconds 170s *** |--> destroy = 0.0026 seconds 170s *** |--> disk write = 0.018696 seconds 170s *** |--> disk read = 0.011298 seconds 170s *** |--> calc = 0.111811 seconds 170s *** Disk write bandwidth = 1013.85577703369 MB/s 170s *** Disk read bandwidth = 1677.99814757382 MB/s 170s *** Minimum energy = -109.151034664737 170s *** Maximum discarded weight = 0 170s ****************************************************************** 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (0, 1) is -109.151034664736 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (1, 2) is -109.151034664736 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (2, 3) is -109.151034664736 170s Stats: nIt(DAVIDSON) = 1 170s Energy at sites (3, 4) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (4, 5) is -109.151034664737 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (5, 6) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (6, 7) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (7, 8) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (8, 9) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (9, 10) is -109.151034664736 171s ****************************************************************** 171s *** Information on right sweep 0 of instruction 0: 171s *** Elapsed wall time = 0.479386 seconds 171s *** |--> S.join = 0.001843 seconds 171s *** |--> S.solve = 0.27456 seconds 171s *** |--> S.split = 0.008781 seconds 171s *** |--> Tensor update = 0.19376 seconds 171s *** |--> create = 0.02783 seconds 171s *** |--> destroy = 0.002501 seconds 171s *** |--> disk write = 0.016764 seconds 171s *** |--> disk read = 0.010565 seconds 171s *** |--> calc = 0.136075 seconds 171s *** Disk write bandwidth = 1130.8770622339 MB/s 171s *** Disk read bandwidth = 1794.13607263813 MB/s 171s *** Minimum energy = -109.151034664737 171s *** Maximum discarded weight = 0 171s *** Energy difference with respect to previous leftright sweep = 109.151034664736 171s ****************************************************************** 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (10, 11) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (9, 10) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (8, 9) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (7, 8) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (6, 7) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (5, 6) is -109.151034664737 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (4, 5) is -109.151034664737 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (3, 4) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (2, 3) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (1, 2) is -109.151034664736 171s ****************************************************************** 171s *** Information on left sweep 1 of instruction 0: 171s *** Elapsed wall time = 0.465234 seconds 171s *** |--> S.join = 0.001905 seconds 171s *** |--> S.solve = 0.2735 seconds 171s *** |--> S.split = 0.008849 seconds 171s *** |--> Tensor update = 0.180654 seconds 171s *** |--> create = 0.031313 seconds 171s *** |--> destroy = 0.002893 seconds 171s *** |--> disk write = 0.018781 seconds 171s *** |--> disk read = 0.014265 seconds 171s *** |--> calc = 0.113373 seconds 171s *** Disk write bandwidth = 1009.26721726329 MB/s 171s *** Disk read bandwidth = 1328.9886485306 MB/s 171s *** Minimum energy = -109.151034664737 171s *** Maximum discarded weight = 0 171s ****************************************************************** 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (0, 1) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (1, 2) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (2, 3) is -109.151034664736 171s Stats: nIt(DAVIDSON) = 1 171s Energy at sites (3, 4) is -109.151034664736 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (4, 5) is -109.151034664737 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (5, 6) is -109.151034664737 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (6, 7) is -109.151034664736 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (7, 8) is -109.151034664736 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (8, 9) is -109.151034664736 172s Stats: nIt(DAVIDSON) = 1 172s Energy at sites (9, 10) is -109.151034664736 172s ****************************************************************** 172s *** Information on right sweep 1 of instruction 0: 172s *** Elapsed wall time = 0.551983 seconds 172s *** |--> S.join = 0.002326 seconds 172s *** |--> S.solve = 0.31174 seconds 172s *** |--> S.split = 0.010891 seconds 172s *** |--> Tensor update = 0.226667 seconds 172s *** |--> create = 0.038054 seconds 172s *** |--> destroy = 0.003865 seconds 172s *** |--> disk write = 0.021296 seconds 172s *** |--> disk read = 0.013978 seconds 172s *** |--> calc = 0.149445 seconds 172s *** Disk write bandwidth = 890.215208080816 MB/s 172s *** Disk read bandwidth = 1356.0629279884 MB/s 172s *** Minimum energy = -109.151034664737 172s *** Maximum discarded weight = 0 172s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 172s ****************************************************************** 172s *** Information on completed instruction 0: 172s *** The reduced virtual dimension DSU(2) = 500 172s *** The total number of reduced MPS variables = 42088 172s *** Minimum energy encountered during all instructions = -109.151034664737 172s *** Minimum energy encountered during the last sweep = -109.151034664737 172s *** Maximum discarded weight during the last sweep = 0 172s ****************************************************************** 172s Stats: nIt(DAVIDSON) = 6 172s Energy at sites (10, 11) is -109.151034664741 172s Stats: nIt(DAVIDSON) = 9 172s Energy at sites (9, 10) is -109.15103466475 172s Stats: nIt(DAVIDSON) = 9 172s Energy at sites (8, 9) is -109.151034664752 172s Stats: nIt(DAVIDSON) = 11 172s Energy at sites (7, 8) is -109.151034664753 172s Stats: nIt(DAVIDSON) = 15 172s Energy at sites (6, 7) is -109.151034664756 174s Stats: nIt(DAVIDSON) = 15 174s Energy at sites (5, 6) is -109.151034664762 175s Stats: nIt(DAVIDSON) = 9 175s Energy at sites (4, 5) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (3, 4) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (2, 3) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (1, 2) is -109.151034664763 175s ****************************************************************** 175s *** Information on left sweep 0 of instruction 1: 175s *** Elapsed wall time = 2.985957 seconds 175s *** |--> S.join = 0.003228 seconds 175s *** |--> S.solve = 2.797807 seconds 175s *** |--> S.split = 0.01384 seconds 175s *** |--> Tensor update = 0.170889 seconds 175s *** |--> create = 0.025669 seconds 175s *** |--> destroy = 0.002231 seconds 175s *** |--> disk write = 0.018122 seconds 175s *** |--> disk read = 0.010748 seconds 175s *** |--> calc = 0.114105 seconds 175s *** Disk write bandwidth = 1045.96885594426 MB/s 175s *** Disk read bandwidth = 1763.86519085309 MB/s 175s *** Minimum energy = -109.151034664763 175s *** Maximum discarded weight = 0 175s ****************************************************************** 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (0, 1) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (1, 2) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (2, 3) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (3, 4) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (4, 5) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (5, 6) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (6, 7) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (7, 8) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (8, 9) is -109.151034664763 175s Stats: nIt(DAVIDSON) = 1 175s Energy at sites (9, 10) is -109.151034664763 175s ****************************************************************** 175s *** Information on right sweep 0 of instruction 1: 175s *** Elapsed wall time = 0.437873 seconds 175s *** |--> S.join = 0.001899 seconds 175s *** |--> S.solve = 0.252894 seconds 175s *** |--> S.split = 0.007217 seconds 175s *** |--> Tensor update = 0.174705 seconds 175s *** |--> create = 0.025665 seconds 175s *** |--> destroy = 0.001624 seconds 175s *** |--> disk write = 0.015797 seconds 175s *** |--> disk read = 0.008818 seconds 175s *** |--> calc = 0.122778 seconds 175s *** Disk write bandwidth = 1200.1027455396 MB/s 175s *** Disk read bandwidth = 2149.58580261078 MB/s 175s *** Minimum energy = -109.151034664763 175s *** Maximum discarded weight = 0 175s *** Energy difference with respect to previous leftright sweep = 2.62474486589781e-11 175s ****************************************************************** 175s *** Information on completed instruction 1: 175s *** The reduced virtual dimension DSU(2) = 1000 175s *** The total number of reduced MPS variables = 42088 175s *** Minimum energy encountered during all instructions = -109.151034664763 175s *** Minimum energy encountered during the last sweep = -109.151034664763 175s *** Maximum discarded weight during the last sweep = 0 175s ****************************************************************** 175s ******************************************** 175s *** 2-RDM and Correlations calculation *** 175s ******************************************** 176s N(N-1) = 90 176s Double trace of DMRG 2-RDM = 90.0000000000002 176s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 176s NOON of irrep Ag = [ 1.98869660454223 , 1.97530844266311 , 0.0098510190172222 , 0.00479449839436447 ]. 176s NOON of irrep B2g = [ 0.0697683231374704 ]. 176s NOON of irrep B3g = [ 0.0697683231356105 ]. 176s NOON of irrep B1u = [ 1.97772256216869 , 0.0233101297817733 , 0.007228941834425 , 0.00160659948499278 ]. 176s NOON of irrep B2u = [ 1.93597227792085 ]. 176s NOON of irrep B3u = [ 1.93597227791927 ]. 176s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0707569577621 , 1.33488141752472 , 1.3792398029844 , 1.20569415823184 , 0.251426440781215 , 0.251426440777091 , 1.03706351496983 , 1.36923058155127 , 1.26780149241538 , 0.232057489477331 , 0.240142752203427 , 0.240142752207111 ]. 176s Idistance(0) = 8.93895094411626 176s Idistance(1) = 11.6815131454913 176s Idistance(2) = 19.8834148458554 176s *************************************************** 176s *** Timing information 2-RDM and Correlations *** 176s *************************************************** 176s *** Elapsed wall time = 0.545717 seconds 176s *** |--> MPS gauge change = 0.003349 seconds 176s *** |--> Diagram calc = 0.144697 seconds 176s *** |--> Tensor update = 0.396691 seconds 176s *** |--> create = 0.058766 seconds 176s *** |--> destroy = 0.00562 seconds 176s *** |--> disk write = 0.032503 seconds 176s *** |--> disk read = 0.023145 seconds 176s *** |--> calc = 0.276569 seconds 176s *** Disk write bandwidth = 1167.18351974842 MB/s 176s *** Disk read bandwidth = 1639.09984629003 MB/s 176s *************************************************** 176s Info on DMRG::operators rm call to system: 0 176s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128947542 176s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 176s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246442458 176s EdmistonRuedenberg::Optimize : Cost function at start = 7.02751962308913 176s Cost function at stop = 7.92105453052858 176s Gradient norm = 1.96106721872557e-11 after 11 iterations. 176s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.739683584474273 176s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844231426 176s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 176s 176s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 176s Copyright (C) 2013-2021 Sebastian Wouters 176s 176s This program is free software; you can redistribute it and/or modify 176s it under the terms of the GNU General Public License as published by 176s the Free Software Foundation; either version 2 of the License, or 176s (at your option) any later version. 176s 176s This program is distributed in the hope that it will be useful, 176s but WITHOUT ANY WARRANTY; without even the implied warranty of 176s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 176s GNU General Public License for more details. 176s 176s You should have received a copy of the GNU General Public License along 176s with this program; if not, write to the Free Software Foundation, Inc., 176s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 176s 176s Stats: nIt(DAVIDSON) = 8 176s Energy at sites (10, 11) is -102.068417313446 176s Stats: nIt(DAVIDSON) = 8 176s Energy at sites (9, 10) is -102.216536101825 176s Stats: nIt(DAVIDSON) = 19 176s Energy at sites (8, 9) is -103.262342321145 176s Stats: nIt(DAVIDSON) = 17 176s Energy at sites (7, 8) is -105.722282966814 177s Stats: nIt(DAVIDSON) = 27 177s Energy at sites (6, 7) is -107.710949644327 181s Stats: nIt(DAVIDSON) = 37 181s Energy at sites (5, 6) is -109.151034853326 182s Stats: nIt(DAVIDSON) = 9 182s Energy at sites (4, 5) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (3, 4) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (2, 3) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -109.151042624492 182s ****************************************************************** 182s *** Information on left sweep 0 of instruction 0: 182s *** Elapsed wall time = 5.880259 seconds 182s *** |--> S.join = 0.001838 seconds 182s *** |--> S.solve = 5.651155 seconds 182s *** |--> S.split = 0.014221 seconds 182s *** |--> Tensor update = 0.212528 seconds 182s *** |--> create = 0.030406 seconds 182s *** |--> destroy = 0.002571 seconds 182s *** |--> disk write = 0.026499 seconds 182s *** |--> disk read = 0.012465 seconds 182s *** |--> calc = 0.140564 seconds 182s *** Disk write bandwidth = 715.311808272836 MB/s 182s *** Disk read bandwidth = 1520.90036672997 MB/s 182s *** Minimum energy = -109.151042624492 182s *** Maximum discarded weight = 0 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (0, 1) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (1, 2) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (2, 3) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (3, 4) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (4, 5) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (5, 6) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (8, 9) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (9, 10) is -109.151042624492 182s ****************************************************************** 182s *** Information on right sweep 0 of instruction 0: 182s *** Elapsed wall time = 0.473821 seconds 182s *** |--> S.join = 0.001832 seconds 182s *** |--> S.solve = 0.268298 seconds 182s *** |--> S.split = 0.00735 seconds 182s *** |--> Tensor update = 0.195977 seconds 182s *** |--> create = 0.028822 seconds 182s *** |--> destroy = 0.002788 seconds 182s *** |--> disk write = 0.018418 seconds 182s *** |--> disk read = 0.012101 seconds 182s *** |--> calc = 0.133815 seconds 182s *** Disk write bandwidth = 1029.32039696433 MB/s 182s *** Disk read bandwidth = 1566.40340529063 MB/s 182s *** Minimum energy = -109.151042624492 182s *** Maximum discarded weight = 0 182s *** Energy difference with respect to previous leftright sweep = 109.151042624492 182s ****************************************************************** 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (10, 11) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (9, 10) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (8, 9) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (7, 8) is -109.151042624492 182s Stats: nIt(DAVIDSON) = 1 182s Energy at sites (6, 7) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (5, 6) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (4, 5) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (3, 4) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (2, 3) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (1, 2) is -109.151042624492 183s ****************************************************************** 183s *** Information on left sweep 1 of instruction 0: 183s *** Elapsed wall time = 0.466904 seconds 183s *** |--> S.join = 0.001766 seconds 183s *** |--> S.solve = 0.283857 seconds 183s *** |--> S.split = 0.007622 seconds 183s *** |--> Tensor update = 0.173028 seconds 183s *** |--> create = 0.026535 seconds 183s *** |--> destroy = 0.002178 seconds 183s *** |--> disk write = 0.021747 seconds 183s *** |--> disk read = 0.010824 seconds 183s *** |--> calc = 0.111716 seconds 183s *** Disk write bandwidth = 871.616664708782 MB/s 183s *** Disk read bandwidth = 1751.48032809396 MB/s 183s *** Minimum energy = -109.151042624492 183s *** Maximum discarded weight = 0 183s ****************************************************************** 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (0, 1) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (1, 2) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (2, 3) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (3, 4) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (4, 5) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (5, 6) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (6, 7) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (7, 8) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (8, 9) is -109.151042624492 183s Stats: nIt(DAVIDSON) = 1 183s Energy at sites (9, 10) is -109.151042624492 183s ****************************************************************** 183s *** Information on right sweep 1 of instruction 0: 183s *** Elapsed wall time = 0.489097 seconds 183s *** |--> S.join = 0.00171 seconds 183s *** |--> S.solve = 0.270951 seconds 183s *** |--> S.split = 0.007989 seconds 183s *** |--> Tensor update = 0.208121 seconds 183s *** |--> create = 0.031637 seconds 183s *** |--> destroy = 0.003493 seconds 183s *** |--> disk write = 0.020985 seconds 183s *** |--> disk read = 0.01042 seconds 183s *** |--> calc = 0.141559 seconds 183s *** Disk write bandwidth = 903.408295034027 MB/s 183s *** Disk read bandwidth = 1819.10245752609 MB/s 183s *** Minimum energy = -109.151042624492 183s *** Maximum discarded weight = 0 183s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 183s ****************************************************************** 183s *** Information on completed instruction 0: 183s *** The reduced virtual dimension DSU(2) = 500 183s *** The total number of reduced MPS variables = 42088 183s *** Minimum energy encountered during all instructions = -109.151042624492 183s *** Minimum energy encountered during the last sweep = -109.151042624492 183s *** Maximum discarded weight during the last sweep = 0 183s ****************************************************************** 183s Stats: nIt(DAVIDSON) = 6 183s Energy at sites (10, 11) is -109.151042624493 183s Stats: nIt(DAVIDSON) = 8 183s Energy at sites (9, 10) is -109.151042624494 183s Stats: nIt(DAVIDSON) = 8 183s Energy at sites (8, 9) is -109.151042624495 183s Stats: nIt(DAVIDSON) = 12 183s Energy at sites (7, 8) is -109.151042624496 184s Stats: nIt(DAVIDSON) = 15 184s Energy at sites (6, 7) is -109.151042624498 185s Stats: nIt(DAVIDSON) = 15 185s Energy at sites (5, 6) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 8 186s Energy at sites (4, 5) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (3, 4) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (2, 3) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (1, 2) is -109.1510426245 186s ****************************************************************** 186s *** Information on left sweep 0 of instruction 1: 186s *** Elapsed wall time = 2.919047 seconds 186s *** |--> S.join = 0.001758 seconds 186s *** |--> S.solve = 2.742513 seconds 186s *** |--> S.split = 0.007449 seconds 186s *** |--> Tensor update = 0.166995 seconds 186s *** |--> create = 0.026724 seconds 186s *** |--> destroy = 0.002212 seconds 186s *** |--> disk write = 0.016592 seconds 186s *** |--> disk read = 0.012903 seconds 186s *** |--> calc = 0.108541 seconds 186s *** Disk write bandwidth = 1142.42090208666 MB/s 186s *** Disk read bandwidth = 1469.27250029366 MB/s 186s *** Minimum energy = -109.1510426245 186s *** Maximum discarded weight = 0 186s ****************************************************************** 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (0, 1) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (1, 2) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (2, 3) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (3, 4) is -109.1510426245 186s Stats: nIt(DAVIDSON) = 1 186s Energy at sites (4, 5) is -109.1510426245 187s Stats: nIt(DAVIDSON) = 1 187s Energy at sites (5, 6) is -109.151042624501 187s Stats: nIt(DAVIDSON) = 1 187s Energy at sites (6, 7) is -109.1510426245 187s Stats: nIt(DAVIDSON) = 1 187s Energy at sites (7, 8) is -109.1510426245 187s Stats: nIt(DAVIDSON) = 1 187s Energy at sites (8, 9) is -109.1510426245 187s Stats: nIt(DAVIDSON) = 1 187s Energy at sites (9, 10) is -109.1510426245 187s ****************************************************************** 187s *** Information on right sweep 0 of instruction 1: 187s *** Elapsed wall time = 0.482776 seconds 187s *** |--> S.join = 0.001725 seconds 187s *** |--> S.solve = 0.25395 seconds 187s *** |--> S.split = 0.007826 seconds 187s *** |--> Tensor update = 0.219001 seconds 187s *** |--> create = 0.02832 seconds 187s *** |--> destroy = 0.006181 seconds 187s *** |--> disk write = 0.025391 seconds 187s *** |--> disk read = 0.01025 seconds 187s *** |--> calc = 0.148832 seconds 187s *** Disk write bandwidth = 746.643419766416 MB/s 187s *** Disk read bandwidth = 1849.27293730945 MB/s 187s *** Minimum energy = -109.151042624501 187s *** Maximum discarded weight = 0 187s *** Energy difference with respect to previous leftright sweep = 8.82494077814044e-12 187s ****************************************************************** 187s *** Information on completed instruction 1: 187s *** The reduced virtual dimension DSU(2) = 1000 187s *** The total number of reduced MPS variables = 42088 187s *** Minimum energy encountered during all instructions = -109.151042624501 187s *** Minimum energy encountered during the last sweep = -109.151042624501 187s *** Maximum discarded weight during the last sweep = 0 187s ****************************************************************** 187s ******************************************** 187s *** 2-RDM and Correlations calculation *** 187s ******************************************** 187s N(N-1) = 90 187s Double trace of DMRG 2-RDM = 90.0000000000001 187s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 187s NOON of irrep Ag = [ 1.98870782892852 , 1.97534498486303 , 0.00984781956466511 , 0.00473493288690426 ]. 187s NOON of irrep B2g = [ 0.0697543096229747 ]. 187s NOON of irrep B3g = [ 0.0697543096228148 ]. 187s NOON of irrep B1u = [ 1.97775023117638 , 0.0233165020522267 , 0.00721349789177035 , 0.00160000350590048 ]. 187s NOON of irrep B2u = [ 1.93598778994248 ]. 187s NOON of irrep B3u = [ 1.93598778994235 ]. 187s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07468629740104 , 1.33875975828434 , 1.37979266035762 , 1.20424666009971 , 0.251370268450358 , 0.251370268449791 , 0.225833725184834 , 1.27402408070669 , 1.36623151242381 , 1.04227641950856 , 0.240083457735003 , 0.240083457735509 ]. 187s Idistance(0) = 8.9365691820461 187s Idistance(1) = 11.6776931548657 187s Idistance(2) = 19.6084508168792 187s *************************************************** 187s *** Timing information 2-RDM and Correlations *** 187s *************************************************** 187s *** Elapsed wall time = 0.603657 seconds 187s *** |--> MPS gauge change = 0.003291 seconds 187s *** |--> Diagram calc = 0.16097 seconds 187s *** |--> Tensor update = 0.438496 seconds 187s *** |--> create = 0.07297 seconds 187s *** |--> destroy = 0.005856 seconds 187s *** |--> disk write = 0.038241 seconds 187s *** |--> disk read = 0.028996 seconds 187s *** |--> calc = 0.292346 seconds 187s *** Disk write bandwidth = 992.049526486829 MB/s 187s *** Disk read bandwidth = 1308.35170169619 MB/s 187s *************************************************** 187s Info on DMRG::operators rm call to system: 0 187s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431793646814 187s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 187s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990063548 187s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 187s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 4.40148560513646e-14 187s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 187s 187s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 187s Copyright (C) 2013-2021 Sebastian Wouters 187s 187s This program is free software; you can redistribute it and/or modify 187s it under the terms of the GNU General Public License as published by 187s the Free Software Foundation; either version 2 of the License, or 187s (at your option) any later version. 187s 187s This program is distributed in the hope that it will be useful, 187s but WITHOUT ANY WARRANTY; without even the implied warranty of 187s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 187s GNU General Public License for more details. 187s 187s You should have received a copy of the GNU General Public License along 187s with this program; if not, write to the Free Software Foundation, Inc., 187s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 187s 188s Stats: nIt(DAVIDSON) = 7 188s Energy at sites (10, 11) is -102.363500284309 188s Stats: nIt(DAVIDSON) = 10 188s Energy at sites (9, 10) is -102.758046470502 188s Stats: nIt(DAVIDSON) = 10 188s Energy at sites (8, 9) is -103.72498816776 188s Stats: nIt(DAVIDSON) = 14 188s Energy at sites (7, 8) is -104.853988955658 188s Stats: nIt(DAVIDSON) = 28 188s Energy at sites (6, 7) is -107.858203013787 193s Stats: nIt(DAVIDSON) = 36 193s Energy at sites (5, 6) is -109.151038459919 193s Stats: nIt(DAVIDSON) = 9 193s Energy at sites (4, 5) is -109.151043410439 193s Stats: nIt(DAVIDSON) = 1 193s Energy at sites (3, 4) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (2, 3) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (1, 2) is -109.151043410439 194s ****************************************************************** 194s *** Information on left sweep 0 of instruction 0: 194s *** Elapsed wall time = 6.025946 seconds 194s *** |--> S.join = 0.001952 seconds 194s *** |--> S.solve = 5.790711 seconds 194s *** |--> S.split = 0.009879 seconds 194s *** |--> Tensor update = 0.221882 seconds 194s *** |--> create = 0.034159 seconds 194s *** |--> destroy = 0.003822 seconds 194s *** |--> disk write = 0.032339 seconds 194s *** |--> disk read = 0.010659 seconds 194s *** |--> calc = 0.140878 seconds 194s *** Disk write bandwidth = 586.135860954942 MB/s 194s *** Disk read bandwidth = 1778.59302667127 MB/s 194s *** Minimum energy = -109.151043410439 194s *** Maximum discarded weight = 0 194s ****************************************************************** 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (0, 1) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (1, 2) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (2, 3) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (3, 4) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (4, 5) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (5, 6) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (6, 7) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (7, 8) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (8, 9) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (9, 10) is -109.151043410439 194s ****************************************************************** 194s *** Information on right sweep 0 of instruction 0: 194s *** Elapsed wall time = 0.449477 seconds 194s *** |--> S.join = 0.001919 seconds 194s *** |--> S.solve = 0.254662 seconds 194s *** |--> S.split = 0.007241 seconds 194s *** |--> Tensor update = 0.185303 seconds 194s *** |--> create = 0.030177 seconds 194s *** |--> destroy = 0.002258 seconds 194s *** |--> disk write = 0.016743 seconds 194s *** |--> disk read = 0.012754 seconds 194s *** |--> calc = 0.123336 seconds 194s *** Disk write bandwidth = 1132.29547102007 MB/s 194s *** Disk read bandwidth = 1486.20414045961 MB/s 194s *** Minimum energy = -109.151043410439 194s *** Maximum discarded weight = 0 194s *** Energy difference with respect to previous leftright sweep = 109.151043410439 194s ****************************************************************** 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (10, 11) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (9, 10) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (8, 9) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (7, 8) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (6, 7) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (5, 6) is -109.151043410439 194s Stats: nIt(DAVIDSON) = 1 194s Energy at sites (4, 5) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (3, 4) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (2, 3) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (1, 2) is -109.151043410439 195s ****************************************************************** 195s *** Information on left sweep 1 of instruction 0: 195s *** Elapsed wall time = 0.41946 seconds 195s *** |--> S.join = 0.001589 seconds 195s *** |--> S.solve = 0.248176 seconds 195s *** |--> S.split = 0.007857 seconds 195s *** |--> Tensor update = 0.161614 seconds 195s *** |--> create = 0.027278 seconds 195s *** |--> destroy = 0.00199 seconds 195s *** |--> disk write = 0.015335 seconds 195s *** |--> disk read = 0.009146 seconds 195s *** |--> calc = 0.10785 seconds 195s *** Disk write bandwidth = 1236.06440217945 MB/s 195s *** Disk read bandwidth = 2072.82124112061 MB/s 195s *** Minimum energy = -109.151043410439 195s *** Maximum discarded weight = 0 195s ****************************************************************** 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (0, 1) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (1, 2) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (2, 3) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (3, 4) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (4, 5) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (5, 6) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (6, 7) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (7, 8) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (8, 9) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 1 195s Energy at sites (9, 10) is -109.151043410439 195s ****************************************************************** 195s *** Information on right sweep 1 of instruction 0: 195s *** Elapsed wall time = 0.464196 seconds 195s *** |--> S.join = 0.001619 seconds 195s *** |--> S.solve = 0.262675 seconds 195s *** |--> S.split = 0.007538 seconds 195s *** |--> Tensor update = 0.192074 seconds 195s *** |--> create = 0.027295 seconds 195s *** |--> destroy = 0.002184 seconds 195s *** |--> disk write = 0.016091 seconds 195s *** |--> disk read = 0.009518 seconds 195s *** |--> calc = 0.136966 seconds 195s *** Disk write bandwidth = 1178.17556841023 MB/s 195s *** Disk read bandwidth = 1991.49481061377 MB/s 195s *** Minimum energy = -109.151043410439 195s *** Maximum discarded weight = 0 195s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 195s ****************************************************************** 195s *** Information on completed instruction 0: 195s *** The reduced virtual dimension DSU(2) = 500 195s *** The total number of reduced MPS variables = 42088 195s *** Minimum energy encountered during all instructions = -109.151043410439 195s *** Minimum energy encountered during the last sweep = -109.151043410439 195s *** Maximum discarded weight during the last sweep = 0 195s ****************************************************************** 195s Stats: nIt(DAVIDSON) = 6 195s Energy at sites (10, 11) is -109.151043410439 195s Stats: nIt(DAVIDSON) = 8 195s Energy at sites (9, 10) is -109.151043410441 195s Stats: nIt(DAVIDSON) = 9 195s Energy at sites (8, 9) is -109.151043410442 195s Stats: nIt(DAVIDSON) = 12 195s Energy at sites (7, 8) is -109.151043410442 195s Stats: nIt(DAVIDSON) = 15 195s Energy at sites (6, 7) is -109.151043410445 197s Stats: nIt(DAVIDSON) = 15 197s Energy at sites (5, 6) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 8 198s Energy at sites (4, 5) is -109.151043410447 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (3, 4) is -109.151043410447 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (2, 3) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (1, 2) is -109.151043410446 198s ****************************************************************** 198s *** Information on left sweep 0 of instruction 1: 198s *** Elapsed wall time = 2.990485 seconds 198s *** |--> S.join = 0.001797 seconds 198s *** |--> S.solve = 2.803362 seconds 198s *** |--> S.split = 0.008582 seconds 198s *** |--> Tensor update = 0.173929 seconds 198s *** |--> create = 0.02669 seconds 198s *** |--> destroy = 0.002412 seconds 198s *** |--> disk write = 0.016514 seconds 198s *** |--> disk read = 0.011009 seconds 198s *** |--> calc = 0.117283 seconds 198s *** Disk write bandwidth = 1147.81685887259 MB/s 198s *** Disk read bandwidth = 1722.04769473059 MB/s 198s *** Minimum energy = -109.151043410447 198s *** Maximum discarded weight = 0 198s ****************************************************************** 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (0, 1) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (1, 2) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (2, 3) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (3, 4) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (4, 5) is -109.151043410447 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (5, 6) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (6, 7) is -109.151043410447 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (7, 8) is -109.151043410447 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (8, 9) is -109.151043410446 198s Stats: nIt(DAVIDSON) = 1 198s Energy at sites (9, 10) is -109.151043410446 198s ****************************************************************** 198s *** Information on right sweep 0 of instruction 1: 198s *** Elapsed wall time = 0.431381 seconds 198s *** |--> S.join = 0.001649 seconds 198s *** |--> S.solve = 0.24761 seconds 198s *** |--> S.split = 0.007114 seconds 198s *** |--> Tensor update = 0.174781 seconds 198s *** |--> create = 0.026946 seconds 198s *** |--> destroy = 0.002016 seconds 198s *** |--> disk write = 0.014936 seconds 198s *** |--> disk read = 0.008547 seconds 198s *** |--> calc = 0.122319 seconds 198s *** Disk write bandwidth = 1269.28381569959 MB/s 198s *** Disk read bandwidth = 2217.74278781115 MB/s 198s *** Minimum energy = -109.151043410447 198s *** Maximum discarded weight = 0 198s *** Energy difference with respect to previous leftright sweep = 7.64543983677868e-12 198s ****************************************************************** 198s *** Information on completed instruction 1: 198s *** The reduced virtual dimension DSU(2) = 1000 198s *** The total number of reduced MPS variables = 42088 198s *** Minimum energy encountered during all instructions = -109.151043410447 198s *** Minimum energy encountered during the last sweep = -109.151043410447 198s *** Maximum discarded weight during the last sweep = 0 198s ****************************************************************** 198s ******************************************** 198s *** 2-RDM and Correlations calculation *** 198s ******************************************** 199s N(N-1) = 90 199s Double trace of DMRG 2-RDM = 90.0000000000001 199s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 199s NOON of irrep Ag = [ 1.9887099393463 , 1.97535639881454 , 0.0098465852299229 , 0.00471479202183555 ]. 199s NOON of irrep B2g = [ 0.069752337393057 ]. 199s NOON of irrep B3g = [ 0.0697523373923293 ]. 199s NOON of irrep B1u = [ 1.97775815302056 , 0.0233194557797246 , 0.00720915368169525 , 0.00159949148610069 ]. 199s NOON of irrep B2u = [ 1.93599067791718 ]. 199s NOON of irrep B3u = [ 1.93599067791677 ]. 199s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970131 , 1.33875135445479 , 1.37978878235933 , 1.20422722448388 , 0.251359552851972 , 0.251359552850026 , 0.225831231509667 , 1.27403575330807 , 1.36623478652287 , 1.04224606516294 , 0.240070983614171 , 0.240070983615521 ]. 199s Idistance(0) = 8.93659280525311 199s Idistance(1) = 11.6776773602829 199s Idistance(2) = 19.6077545673768 199s *************************************************** 199s *** Timing information 2-RDM and Correlations *** 199s *************************************************** 199s *** Elapsed wall time = 0.541973 seconds 199s *** |--> MPS gauge change = 0.00314 seconds 199s *** |--> Diagram calc = 0.135587 seconds 199s *** |--> Tensor update = 0.401353 seconds 199s *** |--> create = 0.060127 seconds 199s *** |--> destroy = 0.005373 seconds 199s *** |--> disk write = 0.034092 seconds 199s *** |--> disk read = 0.02262 seconds 199s *** |--> calc = 0.279044 seconds 199s *** Disk write bandwidth = 1112.78205861735 MB/s 199s *** Disk read bandwidth = 1677.14261460578 MB/s 199s *************************************************** 199s Info on DMRG::operators rm call to system: 0 199s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352548954709 199s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 199s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967427461 199s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 199s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.533795710096e-14 199s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.4622725947132 -0.462272594713201 199s 199s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 199s Copyright (C) 2013-2021 Sebastian Wouters 199s 199s This program is free software; you can redistribute it and/or modify 199s it under the terms of the GNU General Public License as published by 199s the Free Software Foundation; either version 2 of the License, or 199s (at your option) any later version. 199s 199s This program is distributed in the hope that it will be useful, 199s but WITHOUT ANY WARRANTY; without even the implied warranty of 199s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 199s GNU General Public License for more details. 199s 199s You should have received a copy of the GNU General Public License along 199s with this program; if not, write to the Free Software Foundation, Inc., 199s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 199s 199s Stats: nIt(DAVIDSON) = 8 199s Energy at sites (10, 11) is -101.589379854942 199s Stats: nIt(DAVIDSON) = 13 199s Energy at sites (9, 10) is -102.048531322003 199s Stats: nIt(DAVIDSON) = 19 199s Energy at sites (8, 9) is -103.218470130064 199s Stats: nIt(DAVIDSON) = 17 199s Energy at sites (7, 8) is -105.50669388119 200s Stats: nIt(DAVIDSON) = 28 200s Energy at sites (6, 7) is -107.842032876361 204s Stats: nIt(DAVIDSON) = 32 204s Energy at sites (5, 6) is -109.151039603222 204s Stats: nIt(DAVIDSON) = 8 204s Energy at sites (4, 5) is -109.151043507902 204s Stats: nIt(DAVIDSON) = 1 204s Energy at sites (3, 4) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (2, 3) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (1, 2) is -109.151043507903 205s ****************************************************************** 205s *** Information on left sweep 0 of instruction 0: 205s *** Elapsed wall time = 5.490909 seconds 205s *** |--> S.join = 0.003331 seconds 205s *** |--> S.solve = 5.275061 seconds 205s *** |--> S.split = 0.009397 seconds 205s *** |--> Tensor update = 0.20295 seconds 205s *** |--> create = 0.035462 seconds 205s *** |--> destroy = 0.004259 seconds 205s *** |--> disk write = 0.01914 seconds 205s *** |--> disk read = 0.016012 seconds 205s *** |--> calc = 0.128046 seconds 205s *** Disk write bandwidth = 990.33686559153 MB/s 205s *** Disk read bandwidth = 1183.9884506176 MB/s 205s *** Minimum energy = -109.151043507903 205s *** Maximum discarded weight = 0 205s ****************************************************************** 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (0, 1) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (1, 2) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (2, 3) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (3, 4) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (4, 5) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (5, 6) is -109.151043507902 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (6, 7) is -109.151043507902 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (7, 8) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (8, 9) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (9, 10) is -109.151043507903 205s ****************************************************************** 205s *** Information on right sweep 0 of instruction 0: 205s *** Elapsed wall time = 0.497947 seconds 205s *** |--> S.join = 0.002915 seconds 205s *** |--> S.solve = 0.290461 seconds 205s *** |--> S.split = 0.007771 seconds 205s *** |--> Tensor update = 0.196572 seconds 205s *** |--> create = 0.028077 seconds 205s *** |--> destroy = 0.00249 seconds 205s *** |--> disk write = 0.018829 seconds 205s *** |--> disk read = 0.012416 seconds 205s *** |--> calc = 0.134735 seconds 205s *** Disk write bandwidth = 1006.85235919534 MB/s 205s *** Disk read bandwidth = 1526.66298384519 MB/s 205s *** Minimum energy = -109.151043507903 205s *** Maximum discarded weight = 0 205s *** Energy difference with respect to previous leftright sweep = 109.151043507903 205s ****************************************************************** 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (10, 11) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (9, 10) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (8, 9) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (7, 8) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (6, 7) is -109.151043507902 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (5, 6) is -109.151043507902 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (4, 5) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (3, 4) is -109.151043507903 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (2, 3) is -109.151043507902 205s Stats: nIt(DAVIDSON) = 1 205s Energy at sites (1, 2) is -109.151043507903 205s ****************************************************************** 205s *** Information on left sweep 1 of instruction 0: 205s *** Elapsed wall time = 0.456448 seconds 205s *** |--> S.join = 0.003066 seconds 205s *** |--> S.solve = 0.272407 seconds 205s *** |--> S.split = 0.007695 seconds 205s *** |--> Tensor update = 0.173085 seconds 205s *** |--> create = 0.02994 seconds 205s *** |--> destroy = 0.002532 seconds 205s *** |--> disk write = 0.017173 seconds 205s *** |--> disk read = 0.011712 seconds 205s *** |--> calc = 0.111702 seconds 205s *** Disk write bandwidth = 1103.77031429697 MB/s 205s *** Disk read bandwidth = 1618.68366387372 MB/s 205s *** Minimum energy = -109.151043507903 205s *** Maximum discarded weight = 0 205s ****************************************************************** 205s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (0, 1) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (1, 2) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (2, 3) is -109.151043507902 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (3, 4) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (4, 5) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (5, 6) is -109.151043507902 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (6, 7) is -109.151043507902 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (7, 8) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (8, 9) is -109.151043507903 206s Stats: nIt(DAVIDSON) = 1 206s Energy at sites (9, 10) is -109.151043507903 206s ****************************************************************** 206s *** Information on right sweep 1 of instruction 0: 206s *** Elapsed wall time = 0.489126 seconds 206s *** |--> S.join = 0.001635 seconds 206s *** |--> S.solve = 0.275581 seconds 206s *** |--> S.split = 0.007503 seconds 206s *** |--> Tensor update = 0.203706 seconds 206s *** |--> create = 0.029427 seconds 206s *** |--> destroy = 0.002018 seconds 206s *** |--> disk write = 0.016424 seconds 206s *** |--> disk read = 0.009812 seconds 206s *** |--> calc = 0.146002 seconds 206s *** Disk write bandwidth = 1154.28781486173 MB/s 206s *** Disk read bandwidth = 1931.8230337772 MB/s 206s *** Minimum energy = -109.151043507903 206s *** Maximum discarded weight = 0 206s *** Energy difference with respect to previous leftright sweep = 0 206s ****************************************************************** 206s *** Information on completed instruction 0: 206s *** The reduced virtual dimension DSU(2) = 500 206s *** The total number of reduced MPS variables = 42088 206s *** Minimum energy encountered during all instructions = -109.151043507903 206s *** Minimum energy encountered during the last sweep = -109.151043507903 206s *** Maximum discarded weight during the last sweep = 0 206s ****************************************************************** 206s Stats: nIt(DAVIDSON) = 6 206s Energy at sites (10, 11) is -109.151043507904 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (9, 10) is -109.151043507907 206s Stats: nIt(DAVIDSON) = 8 206s Energy at sites (8, 9) is -109.151043507908 206s Stats: nIt(DAVIDSON) = 12 206s Energy at sites (7, 8) is -109.151043507909 206s Stats: nIt(DAVIDSON) = 16 206s Energy at sites (6, 7) is -109.151043507915 208s Stats: nIt(DAVIDSON) = 16 208s Energy at sites (5, 6) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 8 209s Energy at sites (4, 5) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (3, 4) is -109.15104350792 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (2, 3) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (1, 2) is -109.151043507919 209s ****************************************************************** 209s *** Information on left sweep 0 of instruction 1: 209s *** Elapsed wall time = 3.419311 seconds 209s *** |--> S.join = 0.001857 seconds 209s *** |--> S.solve = 3.2301 seconds 209s *** |--> S.split = 0.008384 seconds 209s *** |--> Tensor update = 0.178507 seconds 209s *** |--> create = 0.030076 seconds 209s *** |--> destroy = 0.002616 seconds 209s *** |--> disk write = 0.018374 seconds 209s *** |--> disk read = 0.015565 seconds 209s *** |--> calc = 0.111855 seconds 209s *** Disk write bandwidth = 1031.62335949831 MB/s 209s *** Disk read bandwidth = 1217.99056031411 MB/s 209s *** Minimum energy = -109.15104350792 209s *** Maximum discarded weight = 0 209s ****************************************************************** 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (0, 1) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (1, 2) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (2, 3) is -109.151043507919 209s Stats: nIt(DAVIDSON) = 1 209s Energy at sites (3, 4) is -109.151043507919 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (4, 5) is -109.151043507919 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (5, 6) is -109.15104350792 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (6, 7) is -109.151043507919 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (7, 8) is -109.15104350792 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (8, 9) is -109.151043507919 210s Stats: nIt(DAVIDSON) = 1 210s Energy at sites (9, 10) is -109.151043507919 210s ****************************************************************** 210s *** Information on right sweep 0 of instruction 1: 210s *** Elapsed wall time = 0.470521 seconds 210s *** |--> S.join = 0.0019 seconds 210s *** |--> S.solve = 0.283645 seconds 210s *** |--> S.split = 0.007509 seconds 210s *** |--> Tensor update = 0.177222 seconds 210s *** |--> create = 0.026942 seconds 210s *** |--> destroy = 0.001996 seconds 210s *** |--> disk write = 0.014783 seconds 210s *** |--> disk read = 0.010002 seconds 210s *** |--> calc = 0.123483 seconds 210s *** Disk write bandwidth = 1282.42055545485 MB/s 210s *** Disk read bandwidth = 1895.12573559507 MB/s 210s *** Minimum energy = -109.15104350792 210s *** Maximum discarded weight = 0 210s *** Energy difference with respect to previous leftright sweep = 1.69393388205208e-11 210s ****************************************************************** 210s *** Information on completed instruction 1: 210s *** The reduced virtual dimension DSU(2) = 1000 210s *** The total number of reduced MPS variables = 42088 210s *** Minimum energy encountered during all instructions = -109.15104350792 210s *** Minimum energy encountered during the last sweep = -109.15104350792 210s *** Maximum discarded weight during the last sweep = 0 210s ****************************************************************** 210s ******************************************** 210s *** 2-RDM and Correlations calculation *** 210s ******************************************** 210s N(N-1) = 90 210s Double trace of DMRG 2-RDM = 90.0000000000002 210s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507919 210s NOON of irrep Ag = [ 1.988710656434 , 1.97536184330917 , 0.00984594663755476 , 0.00470488862508738 ]. 210s NOON of irrep B2g = [ 0.0697521715833451 ]. 210s NOON of irrep B3g = [ 0.0697521715826901 ]. 210s NOON of irrep B1u = [ 1.97776167337743 , 0.0233210602570605 , 0.00720720356396287 , 0.00159952869221339 ]. 210s NOON of irrep B2u = [ 1.93599142796913 ]. 210s NOON of irrep B3u = [ 1.93599142796838 ]. 210s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463502328281 , 1.33874717975989 , 1.37978707889463 , 1.20421764045056 , 0.251356540292864 , 0.251356540291584 , 0.225830076357859 , 1.27404266116194 , 1.36623615102038 , 1.04223029510862 , 0.240066876929591 , 0.240066876931105 ]. 210s Idistance(0) = 8.93660156985581 210s Idistance(1) = 11.6776652349301 210s Idistance(2) = 19.6074066795561 210s *************************************************** 210s *** Timing information 2-RDM and Correlations *** 210s *************************************************** 210s *** Elapsed wall time = 0.519152 seconds 210s *** |--> MPS gauge change = 0.002884 seconds 210s *** |--> Diagram calc = 0.134126 seconds 210s *** |--> Tensor update = 0.381319 seconds 210s *** |--> create = 0.055656 seconds 210s *** |--> destroy = 0.004512 seconds 210s *** |--> disk write = 0.029517 seconds 210s *** |--> disk read = 0.021222 seconds 210s *** |--> calc = 0.27033 seconds 210s *** Disk write bandwidth = 1285.25818824348 MB/s 210s *** Disk read bandwidth = 1787.62444361431 MB/s 210s *************************************************** 210s Info on DMRG::operators rm call to system: 0 210s DMRGSCF::construct_gradient : Norm of the gradient = 3.12975189942603e-05 210s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 210s DMRGSCF::augmentedHessianNR : Norm of the update = 6.73289829422096e-05 210s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 210s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.17872127748469e-14 210s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15384095270221 -0.215387322706632 0.0615463700044219 210s 210s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 210s Copyright (C) 2013-2021 Sebastian Wouters 210s 210s This program is free software; you can redistribute it and/or modify 210s it under the terms of the GNU General Public License as published by 210s the Free Software Foundation; either version 2 of the License, or 210s (at your option) any later version. 210s 210s This program is distributed in the hope that it will be useful, 210s but WITHOUT ANY WARRANTY; without even the implied warranty of 210s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 210s GNU General Public License for more details. 210s 210s You should have received a copy of the GNU General Public License along 210s with this program; if not, write to the Free Software Foundation, Inc., 210s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 210s 211s Stats: nIt(DAVIDSON) = 8 211s Energy at sites (10, 11) is -101.636521773681 211s Stats: nIt(DAVIDSON) = 15 211s Energy at sites (9, 10) is -102.235590423944 211s Stats: nIt(DAVIDSON) = 13 211s Energy at sites (8, 9) is -103.663953327161 211s Stats: nIt(DAVIDSON) = 16 211s Energy at sites (7, 8) is -104.629863474011 211s Stats: nIt(DAVIDSON) = 30 211s Energy at sites (6, 7) is -107.837764106575 216s Stats: nIt(DAVIDSON) = 37 216s Energy at sites (5, 6) is -109.151037893333 216s Stats: nIt(DAVIDSON) = 9 216s Energy at sites (4, 5) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (3, 4) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (2, 3) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (1, 2) is -109.151043508011 217s ****************************************************************** 217s *** Information on left sweep 0 of instruction 0: 217s *** Elapsed wall time = 6.012474 seconds 217s *** |--> S.join = 0.001875 seconds 217s *** |--> S.solve = 5.815523 seconds 217s *** |--> S.split = 0.014156 seconds 217s *** |--> Tensor update = 0.179564 seconds 217s *** |--> create = 0.025666 seconds 217s *** |--> destroy = 0.0025 seconds 217s *** |--> disk write = 0.018591 seconds 217s *** |--> disk read = 0.010828 seconds 217s *** |--> calc = 0.121957 seconds 217s *** Disk write bandwidth = 1019.58192713796 MB/s 217s *** Disk read bandwidth = 1750.83330913272 MB/s 217s *** Minimum energy = -109.151043508011 217s *** Maximum discarded weight = 0 217s ****************************************************************** 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (0, 1) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (1, 2) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (2, 3) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (3, 4) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (4, 5) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (5, 6) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (6, 7) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (7, 8) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (8, 9) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (9, 10) is -109.151043508011 217s ****************************************************************** 217s *** Information on right sweep 0 of instruction 0: 217s *** Elapsed wall time = 0.493197 seconds 217s *** |--> S.join = 0.001698 seconds 217s *** |--> S.solve = 0.288112 seconds 217s *** |--> S.split = 0.007893 seconds 217s *** |--> Tensor update = 0.19505 seconds 217s *** |--> create = 0.027179 seconds 217s *** |--> destroy = 0.002235 seconds 217s *** |--> disk write = 0.016277 seconds 217s *** |--> disk read = 0.01027 seconds 217s *** |--> calc = 0.139071 seconds 217s *** Disk write bandwidth = 1164.71235923629 MB/s 217s *** Disk read bandwidth = 1845.6716268181 MB/s 217s *** Minimum energy = -109.151043508011 217s *** Maximum discarded weight = 0 217s *** Energy difference with respect to previous leftright sweep = 109.151043508011 217s ****************************************************************** 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (10, 11) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (9, 10) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (8, 9) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (7, 8) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (6, 7) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (5, 6) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (4, 5) is -109.151043508011 217s Stats: nIt(DAVIDSON) = 1 217s Energy at sites (3, 4) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (2, 3) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (1, 2) is -109.151043508011 218s ****************************************************************** 218s *** Information on left sweep 1 of instruction 0: 218s *** Elapsed wall time = 0.454318 seconds 218s *** |--> S.join = 0.002186 seconds 218s *** |--> S.solve = 0.271082 seconds 218s *** |--> S.split = 0.00826 seconds 218s *** |--> Tensor update = 0.172412 seconds 218s *** |--> create = 0.029211 seconds 218s *** |--> destroy = 0.002381 seconds 218s *** |--> disk write = 0.017018 seconds 218s *** |--> disk read = 0.012472 seconds 218s *** |--> calc = 0.111305 seconds 218s *** Disk write bandwidth = 1113.82345795169 MB/s 218s *** Disk read bandwidth = 1520.04675042407 MB/s 218s *** Minimum energy = -109.151043508011 218s *** Maximum discarded weight = 0 218s ****************************************************************** 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (0, 1) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (1, 2) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (2, 3) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (3, 4) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (4, 5) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (5, 6) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (6, 7) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (7, 8) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (8, 9) is -109.151043508011 218s Stats: nIt(DAVIDSON) = 1 218s Energy at sites (9, 10) is -109.151043508011 218s ****************************************************************** 218s *** Information on right sweep 1 of instruction 0: 218s *** Elapsed wall time = 0.491887 seconds 218s *** |--> S.join = 0.002129 seconds 218s *** |--> S.solve = 0.275972 seconds 218s *** |--> S.split = 0.008225 seconds 218s *** |--> Tensor update = 0.205262 seconds 218s *** |--> create = 0.030809 seconds 218s *** |--> destroy = 0.002591 seconds 218s *** |--> disk write = 0.017835 seconds 218s *** |--> disk read = 0.012093 seconds 218s *** |--> calc = 0.1419 seconds 218s *** Disk write bandwidth = 1062.96737153289 MB/s 218s *** Disk read bandwidth = 1567.43964338228 MB/s 218s *** Minimum energy = -109.151043508011 218s *** Maximum discarded weight = 0 218s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 218s ****************************************************************** 218s *** Information on completed instruction 0: 218s *** The reduced virtual dimension DSU(2) = 500 218s *** The total number of reduced MPS variables = 42088 218s *** Minimum energy encountered during all instructions = -109.151043508011 218s *** Minimum energy encountered during the last sweep = -109.151043508011 218s *** Maximum discarded weight during the last sweep = 0 218s ****************************************************************** 218s Stats: nIt(DAVIDSON) = 6 218s Energy at sites (10, 11) is -109.151043508012 218s Stats: nIt(DAVIDSON) = 8 218s Energy at sites (9, 10) is -109.151043508014 218s Stats: nIt(DAVIDSON) = 8 218s Energy at sites (8, 9) is -109.151043508014 218s Stats: nIt(DAVIDSON) = 12 218s Energy at sites (7, 8) is -109.151043508015 218s Stats: nIt(DAVIDSON) = 16 218s Energy at sites (6, 7) is -109.151043508018 220s Stats: nIt(DAVIDSON) = 15 221s Energy at sites (5, 6) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 8 221s Energy at sites (4, 5) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (3, 4) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (2, 3) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (1, 2) is -109.15104350802 221s ****************************************************************** 221s *** Information on left sweep 0 of instruction 1: 221s *** Elapsed wall time = 3.349036 seconds 221s *** |--> S.join = 0.002382 seconds 221s *** |--> S.solve = 3.16046 seconds 221s *** |--> S.split = 0.009731 seconds 221s *** |--> Tensor update = 0.176283 seconds 221s *** |--> create = 0.03184 seconds 221s *** |--> destroy = 0.002553 seconds 221s *** |--> disk write = 0.016927 seconds 221s *** |--> disk read = 0.013089 seconds 221s *** |--> calc = 0.111842 seconds 221s *** Disk write bandwidth = 1119.81140234075 MB/s 221s *** Disk read bandwidth = 1448.3935420039 MB/s 221s *** Minimum energy = -109.15104350802 221s *** Maximum discarded weight = 0 221s ****************************************************************** 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (0, 1) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (1, 2) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (2, 3) is -109.15104350802 221s Stats: nIt(DAVIDSON) = 1 221s Energy at sites (3, 4) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (4, 5) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (5, 6) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (6, 7) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (7, 8) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (8, 9) is -109.15104350802 222s Stats: nIt(DAVIDSON) = 1 222s Energy at sites (9, 10) is -109.15104350802 222s ****************************************************************** 222s *** Information on right sweep 0 of instruction 1: 222s *** Elapsed wall time = 0.675958 seconds 222s *** |--> S.join = 0.001999 seconds 222s *** |--> S.solve = 0.353855 seconds 222s *** |--> S.split = 0.009846 seconds 222s *** |--> Tensor update = 0.309741 seconds 222s *** |--> create = 0.040417 seconds 222s *** |--> destroy = 0.009916 seconds 222s *** |--> disk write = 0.031536 seconds 222s *** |--> disk read = 0.015689 seconds 222s *** |--> calc = 0.212153 seconds 222s *** Disk write bandwidth = 601.154968013986 MB/s 222s *** Disk read bandwidth = 1208.17436467728 MB/s 222s *** Minimum energy = -109.15104350802 222s *** Maximum discarded weight = 0 222s *** Energy difference with respect to previous leftright sweep = 9.00968188943807e-12 222s ****************************************************************** 222s *** Information on completed instruction 1: 222s *** The reduced virtual dimension DSU(2) = 1000 222s *** The total number of reduced MPS variables = 42088 222s *** Minimum energy encountered during all instructions = -109.15104350802 222s *** Minimum energy encountered during the last sweep = -109.15104350802 222s *** Maximum discarded weight during the last sweep = 0 222s ****************************************************************** 222s ******************************************** 222s *** 2-RDM and Correlations calculation *** 222s ******************************************** 222s N(N-1) = 90 222s Double trace of DMRG 2-RDM = 90.0000000000001 222s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 222s NOON of irrep Ag = [ 1.98871063398871 , 1.97536197332731 , 0.00984591816201381 , 0.00470461539546427 ]. 222s NOON of irrep B2g = [ 0.0697523236321631 ]. 222s NOON of irrep B3g = [ 0.0697523236327453 ]. 222s NOON of irrep B1u = [ 1.97776169846866 , 0.0233211321093547 , 0.00720716906648392 , 0.00159956947207158 ]. 222s NOON of irrep B2u = [ 1.93599132137225 ]. 222s NOON of irrep B3u = [ 1.93599132137279 ]. 223s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463444492895 , 1.3387470732398 , 1.37978706053628 , 1.20421737031299 , 0.251356879783896 , 0.251356879784789 , 0.225830092154807 , 1.27404306239615 , 1.36623614275922 , 1.0422296681775 , 0.24006713561821 , 0.24006713561735 ]. 223s Idistance(0) = 8.93660180179352 223s Idistance(1) = 11.6776647174824 223s Idistance(2) = 19.6073957629619 223s *************************************************** 223s *** Timing information 2-RDM and Correlations *** 223s *************************************************** 223s *** Elapsed wall time = 0.678078 seconds 223s *** |--> MPS gauge change = 0.009171 seconds 223s *** |--> Diagram calc = 0.171294 seconds 223s *** |--> Tensor update = 0.494685 seconds 223s *** |--> create = 0.0789599999999999 seconds 223s *** |--> destroy = 0.00700500000000001 seconds 223s *** |--> disk write = 0.046477 seconds 223s *** |--> disk read = 0.038442 seconds 223s *** |--> calc = 0.323694 seconds 223s *** Disk write bandwidth = 816.25246772345 MB/s 223s *** Disk read bandwidth = 986.862440621789 MB/s 223s *************************************************** 223s Info on DMRG::operators rm call to system: 0 223s DMRGSCF::construct_gradient : Norm of the gradient = 3.85586806957434e-06 223s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 223s DMRGSCF::augmentedHessianNR : Norm of the update = 8.00323793108146e-07 223s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 223s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.00272457596479e-14 223s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.02355593734 -0.0256710363672241 0.00289556857000874 -0.000780469542782126 223s 223s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 223s Copyright (C) 2013-2021 Sebastian Wouters 223s 223s This program is free software; you can redistribute it and/or modify 223s it under the terms of the GNU General Public License as published by 223s the Free Software Foundation; either version 2 of the License, or 223s (at your option) any later version. 223s 223s This program is distributed in the hope that it will be useful, 223s but WITHOUT ANY WARRANTY; without even the implied warranty of 223s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 223s GNU General Public License for more details. 223s 223s You should have received a copy of the GNU General Public License along 223s with this program; if not, write to the Free Software Foundation, Inc., 223s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 223s 223s Stats: nIt(DAVIDSON) = 7 223s Energy at sites (10, 11) is -102.065434131906 223s Stats: nIt(DAVIDSON) = 9 223s Energy at sites (9, 10) is -102.277877856105 223s Stats: nIt(DAVIDSON) = 16 223s Energy at sites (8, 9) is -103.123537514582 223s Stats: nIt(DAVIDSON) = 18 223s Energy at sites (7, 8) is -104.882410865259 224s Stats: nIt(DAVIDSON) = 27 224s Energy at sites (6, 7) is -107.764084153676 228s Stats: nIt(DAVIDSON) = 37 228s Energy at sites (5, 6) is -109.151040544906 229s Stats: nIt(DAVIDSON) = 8 229s Energy at sites (4, 5) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (3, 4) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (2, 3) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (1, 2) is -109.151043508009 229s ****************************************************************** 229s *** Information on left sweep 0 of instruction 0: 229s *** Elapsed wall time = 6.044187 seconds 229s *** |--> S.join = 0.003547 seconds 229s *** |--> S.solve = 5.825663 seconds 229s *** |--> S.split = 0.015173 seconds 229s *** |--> Tensor update = 0.199289 seconds 229s *** |--> create = 0.03063 seconds 229s *** |--> destroy = 0.002976 seconds 229s *** |--> disk write = 0.017729 seconds 229s *** |--> disk read = 0.017595 seconds 229s *** |--> calc = 0.13033 seconds 229s *** Disk write bandwidth = 1069.15492173399 MB/s 229s *** Disk read bandwidth = 1077.46650021535 MB/s 229s *** Minimum energy = -109.151043508009 229s *** Maximum discarded weight = 0 229s ****************************************************************** 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (0, 1) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (1, 2) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (2, 3) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (3, 4) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (4, 5) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (5, 6) is -109.151043508009 229s Stats: nIt(DAVIDSON) = 1 229s Energy at sites (6, 7) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (7, 8) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (8, 9) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (9, 10) is -109.151043508009 230s ****************************************************************** 230s *** Information on right sweep 0 of instruction 0: 230s *** Elapsed wall time = 0.485712 seconds 230s *** |--> S.join = 0.00161 seconds 230s *** |--> S.solve = 0.26637 seconds 230s *** |--> S.split = 0.008866 seconds 230s *** |--> Tensor update = 0.208465 seconds 230s *** |--> create = 0.025254 seconds 230s *** |--> destroy = 0.00202 seconds 230s *** |--> disk write = 0.016243 seconds 230s *** |--> disk read = 0.008765 seconds 230s *** |--> calc = 0.156167 seconds 230s *** Disk write bandwidth = 1167.15034607456 MB/s 230s *** Disk read bandwidth = 2162.58386850221 MB/s 230s *** Minimum energy = -109.151043508009 230s *** Maximum discarded weight = 0 230s *** Energy difference with respect to previous leftright sweep = 109.151043508009 230s ****************************************************************** 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (10, 11) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (9, 10) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (8, 9) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (7, 8) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (6, 7) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (5, 6) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (4, 5) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (3, 4) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (2, 3) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (1, 2) is -109.151043508009 230s ****************************************************************** 230s *** Information on left sweep 1 of instruction 0: 230s *** Elapsed wall time = 0.415249 seconds 230s *** |--> S.join = 0.001572 seconds 230s *** |--> S.solve = 0.246415 seconds 230s *** |--> S.split = 0.007347 seconds 230s *** |--> Tensor update = 0.159752 seconds 230s *** |--> create = 0.025386 seconds 230s *** |--> destroy = 0.001931 seconds 230s *** |--> disk write = 0.015528 seconds 230s *** |--> disk read = 0.009101 seconds 230s *** |--> calc = 0.107795 seconds 230s *** Disk write bandwidth = 1220.70115967426 MB/s 230s *** Disk read bandwidth = 2083.07032977575 MB/s 230s *** Minimum energy = -109.151043508009 230s *** Maximum discarded weight = 0 230s ****************************************************************** 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (0, 1) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (1, 2) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (2, 3) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (3, 4) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (4, 5) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (5, 6) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (6, 7) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (7, 8) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (8, 9) is -109.151043508009 230s Stats: nIt(DAVIDSON) = 1 230s Energy at sites (9, 10) is -109.151043508009 230s ****************************************************************** 230s *** Information on right sweep 1 of instruction 0: 230s *** Elapsed wall time = 0.435197 seconds 230s *** |--> S.join = 0.001561 seconds 230s *** |--> S.solve = 0.251613 seconds 230s *** |--> S.split = 0.007174 seconds 230s *** |--> Tensor update = 0.174621 seconds 230s *** |--> create = 0.025644 seconds 230s *** |--> destroy = 0.002071 seconds 230s *** |--> disk write = 0.0161 seconds 230s *** |--> disk read = 0.009264 seconds 230s *** |--> calc = 0.121526 seconds 230s *** Disk write bandwidth = 1177.51696094963 MB/s 230s *** Disk read bandwidth = 2046.09753966126 MB/s 230s *** Minimum energy = -109.151043508009 230s *** Maximum discarded weight = 0 230s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 230s ****************************************************************** 230s *** Information on completed instruction 0: 230s *** The reduced virtual dimension DSU(2) = 500 230s *** The total number of reduced MPS variables = 42088 230s *** Minimum energy encountered during all instructions = -109.151043508009 230s *** Minimum energy encountered during the last sweep = -109.151043508009 230s *** Maximum discarded weight during the last sweep = 0 230s ****************************************************************** 230s Stats: nIt(DAVIDSON) = 6 230s Energy at sites (10, 11) is -109.15104350801 230s Stats: nIt(DAVIDSON) = 8 230s Energy at sites (9, 10) is -109.151043508012 230s Stats: nIt(DAVIDSON) = 8 230s Energy at sites (8, 9) is -109.151043508013 230s Stats: nIt(DAVIDSON) = 12 230s Energy at sites (7, 8) is -109.151043508014 231s Stats: nIt(DAVIDSON) = 16 231s Energy at sites (6, 7) is -109.151043508017 233s Stats: nIt(DAVIDSON) = 15 233s Energy at sites (5, 6) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 9 234s Energy at sites (4, 5) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (3, 4) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (2, 3) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (1, 2) is -109.15104350802 234s ****************************************************************** 234s *** Information on left sweep 0 of instruction 1: 234s *** Elapsed wall time = 3.453724 seconds 234s *** |--> S.join = 0.001654 seconds 234s *** |--> S.solve = 3.269203 seconds 234s *** |--> S.split = 0.007731 seconds 234s *** |--> Tensor update = 0.174873 seconds 234s *** |--> create = 0.027255 seconds 234s *** |--> destroy = 0.002315 seconds 234s *** |--> disk write = 0.019313 seconds 234s *** |--> disk read = 0.010531 seconds 234s *** |--> calc = 0.11543 seconds 234s *** Disk write bandwidth = 981.465728132443 MB/s 234s *** Disk read bandwidth = 1800.21109783393 MB/s 234s *** Minimum energy = -109.15104350802 234s *** Maximum discarded weight = 0 234s ****************************************************************** 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (0, 1) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (1, 2) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (2, 3) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (3, 4) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (4, 5) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (5, 6) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (6, 7) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (7, 8) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (8, 9) is -109.15104350802 234s Stats: nIt(DAVIDSON) = 1 234s Energy at sites (9, 10) is -109.15104350802 234s ****************************************************************** 234s *** Information on right sweep 0 of instruction 1: 234s *** Elapsed wall time = 0.469536 seconds 234s *** |--> S.join = 0.001751 seconds 234s *** |--> S.solve = 0.269495 seconds 234s *** |--> S.split = 0.008072 seconds 234s *** |--> Tensor update = 0.189748 seconds 234s *** |--> create = 0.028721 seconds 234s *** |--> destroy = 0.002411 seconds 234s *** |--> disk write = 0.019019 seconds 234s *** |--> disk read = 0.012271 seconds 234s *** |--> calc = 0.127299 seconds 234s *** Disk write bandwidth = 996.793894068514 MB/s 234s *** Disk read bandwidth = 1544.70276321586 MB/s 234s *** Minimum energy = -109.15104350802 234s *** Maximum discarded weight = 0 234s *** Energy difference with respect to previous leftright sweep = 1.12976294985856e-11 234s ****************************************************************** 234s *** Information on completed instruction 1: 234s *** The reduced virtual dimension DSU(2) = 1000 234s *** The total number of reduced MPS variables = 42088 234s *** Minimum energy encountered during all instructions = -109.15104350802 234s *** Minimum energy encountered during the last sweep = -109.15104350802 234s *** Maximum discarded weight during the last sweep = 0 234s ****************************************************************** 234s ******************************************** 234s *** 2-RDM and Correlations calculation *** 234s ******************************************** 235s N(N-1) = 90 235s Double trace of DMRG 2-RDM = 90.0000000000003 235s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 235s NOON of irrep Ag = [ 1.98871063376607 , 1.97536197526922 , 0.00984591694594803 , 0.00470461410811951 ]. 235s NOON of irrep B2g = [ 0.0697523320513835 ]. 235s NOON of irrep B3g = [ 0.0697523320513309 ]. 235s NOON of irrep B1u = [ 1.97776169570526 , 0.023321132541793 , 0.00720716796864114 , 0.00159956992333636 ]. 235s NOON of irrep B2u = [ 1.9359913148345 ]. 235s NOON of irrep B3u = [ 1.93599131483442 ]. 235s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442939689 , 1.33874707661196 , 1.37978706220679 , 1.20421735861331 , 0.251356900798448 , 0.251356900798244 , 0.225830095949253 , 1.27404307344209 , 1.36623614124593 , 1.04222964963734 , 0.240067153358283 , 0.240067153358531 ]. 235s Idistance(0) = 8.93660182094871 235s Idistance(1) = 11.6776647469773 235s Idistance(2) = 19.6073957534981 235s *************************************************** 235s *** Timing information 2-RDM and Correlations *** 235s *************************************************** 235s *** Elapsed wall time = 0.557656 seconds 235s *** |--> MPS gauge change = 0.00396 seconds 235s *** |--> Diagram calc = 0.140204 seconds 235s *** |--> Tensor update = 0.412598 seconds 235s *** |--> create = 0.063926 seconds 235s *** |--> destroy = 0.00605800000000001 seconds 235s *** |--> disk write = 0.036398 seconds 235s *** |--> disk read = 0.025597 seconds 235s *** |--> calc = 0.280505 seconds 235s *** Disk write bandwidth = 1042.28160729663 MB/s 235s *** Disk read bandwidth = 1482.08641412598 MB/s 235s *************************************************** 235s Info on DMRG::operators rm call to system: 0 235s DMRGSCF::construct_gradient : Norm of the gradient = 6.58012783062954e-08 235s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 235s DMRGSCF::augmentedHessianNR : Norm of the update = 1.15262278724196e-07 235s No file /tmp/CheMPS2_eri_temp.h5 found. 235s 235s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 235s Copyright (C) 2013-2021 Sebastian Wouters 235s 235s This program is free software; you can redistribute it and/or modify 235s it under the terms of the GNU General Public License as published by 235s the Free Software Foundation; either version 2 of the License, or 235s (at your option) any later version. 235s 235s This program is distributed in the hope that it will be useful, 235s but WITHOUT ANY WARRANTY; without even the implied warranty of 235s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 235s GNU General Public License for more details. 235s 235s You should have received a copy of the GNU General Public License along 235s with this program; if not, write to the Free Software Foundation, Inc., 235s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 235s 235s Stats: nIt(DAVIDSON) = 7 235s Energy at sites (10, 11) is -101.155359226802 235s Stats: nIt(DAVIDSON) = 18 235s Energy at sites (9, 10) is -102.584460709322 235s Stats: nIt(DAVIDSON) = 23 235s Energy at sites (8, 9) is -103.009696323426 235s Stats: nIt(DAVIDSON) = 18 235s Energy at sites (7, 8) is -105.09832570274 236s Stats: nIt(DAVIDSON) = 29 236s Energy at sites (6, 7) is -107.820003198339 240s Stats: nIt(DAVIDSON) = 37 240s Energy at sites (5, 6) is -109.151040290209 241s Stats: nIt(DAVIDSON) = 8 241s Energy at sites (4, 5) is -109.151043508007 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (3, 4) is -109.151043508008 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (2, 3) is -109.151043508008 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (1, 2) is -109.151043508007 241s ****************************************************************** 241s *** Information on left sweep 0 of instruction 0: 241s *** Elapsed wall time = 6.074031 seconds 241s *** |--> S.join = 0.005456 seconds 241s *** |--> S.solve = 5.868639 seconds 241s *** |--> S.split = 0.013653 seconds 241s *** |--> Tensor update = 0.186053 seconds 241s *** |--> create = 0.026663 seconds 241s *** |--> destroy = 0.002101 seconds 241s *** |--> disk write = 0.020647 seconds 241s *** |--> disk read = 0.010217 seconds 241s *** |--> calc = 0.126409 seconds 241s *** Disk write bandwidth = 918.053354357625 MB/s 241s *** Disk read bandwidth = 1855.53715095322 MB/s 241s *** Minimum energy = -109.151043508008 241s *** Maximum discarded weight = 0 241s ****************************************************************** 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (0, 1) is -109.151043508008 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (1, 2) is -109.151043508007 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (2, 3) is -109.151043508007 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (3, 4) is -109.151043508008 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (4, 5) is -109.151043508007 241s Stats: nIt(DAVIDSON) = 1 241s Energy at sites (5, 6) is -109.151043508008 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (6, 7) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (7, 8) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (8, 9) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (9, 10) is -109.151043508007 242s ****************************************************************** 242s *** Information on right sweep 0 of instruction 0: 242s *** Elapsed wall time = 0.561997 seconds 242s *** |--> S.join = 0.005831 seconds 242s *** |--> S.solve = 0.3131 seconds 242s *** |--> S.split = 0.018953 seconds 242s *** |--> Tensor update = 0.223832 seconds 242s *** |--> create = 0.036969 seconds 242s *** |--> destroy = 0.002354 seconds 242s *** |--> disk write = 0.020875 seconds 242s *** |--> disk read = 0.010776 seconds 242s *** |--> calc = 0.152319 seconds 242s *** Disk write bandwidth = 908.168769882111 MB/s 242s *** Disk read bandwidth = 1759.0059026932 MB/s 242s *** Minimum energy = -109.151043508008 242s *** Maximum discarded weight = 0 242s *** Energy difference with respect to previous leftright sweep = 109.151043508007 242s ****************************************************************** 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (10, 11) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (9, 10) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (8, 9) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (7, 8) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (6, 7) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (5, 6) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (4, 5) is -109.151043508008 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (3, 4) is -109.151043508008 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (2, 3) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (1, 2) is -109.151043508007 242s ****************************************************************** 242s *** Information on left sweep 1 of instruction 0: 242s *** Elapsed wall time = 0.574784 seconds 242s *** |--> S.join = 0.001889 seconds 242s *** |--> S.solve = 0.349704 seconds 242s *** |--> S.split = 0.010064 seconds 242s *** |--> Tensor update = 0.212736 seconds 242s *** |--> create = 0.034366 seconds 242s *** |--> destroy = 0.005232 seconds 242s *** |--> disk write = 0.018105 seconds 242s *** |--> disk read = 0.012707 seconds 242s *** |--> calc = 0.142269 seconds 242s *** Disk write bandwidth = 1046.95098632543 MB/s 242s *** Disk read bandwidth = 1491.93539555277 MB/s 242s *** Minimum energy = -109.151043508008 242s *** Maximum discarded weight = 0 242s ****************************************************************** 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (0, 1) is -109.151043508008 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (1, 2) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (2, 3) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (3, 4) is -109.151043508008 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (4, 5) is -109.151043508007 242s Stats: nIt(DAVIDSON) = 1 242s Energy at sites (5, 6) is -109.151043508007 243s Stats: nIt(DAVIDSON) = 1 243s Energy at sites (6, 7) is -109.151043508007 243s Stats: nIt(DAVIDSON) = 1 243s Energy at sites (7, 8) is -109.151043508007 243s Stats: nIt(DAVIDSON) = 1 243s Energy at sites (8, 9) is -109.151043508007 243s Stats: nIt(DAVIDSON) = 1 243s Energy at sites (9, 10) is -109.151043508007 243s ****************************************************************** 243s *** Information on right sweep 1 of instruction 0: 243s *** Elapsed wall time = 0.54425 seconds 243s *** |--> S.join = 0.001716 seconds 243s *** |--> S.solve = 0.270043 seconds 243s *** |--> S.split = 0.008351 seconds 243s *** |--> Tensor update = 0.263859 seconds 243s *** |--> create = 0.037195 seconds 243s *** |--> destroy = 0.005489 seconds 243s *** |--> disk write = 0.03236 seconds 243s *** |--> disk read = 0.019728 seconds 243s *** |--> calc = 0.169063 seconds 243s *** Disk write bandwidth = 585.847437308067 MB/s 243s *** Disk read bandwidth = 960.819525923656 MB/s 243s *** Minimum energy = -109.151043508008 243s *** Maximum discarded weight = 0 243s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 243s ****************************************************************** 243s *** Information on completed instruction 0: 243s *** The reduced virtual dimension DSU(2) = 500 243s *** The total number of reduced MPS variables = 42088 243s *** Minimum energy encountered during all instructions = -109.151043508008 243s *** Minimum energy encountered during the last sweep = -109.151043508008 243s *** Maximum discarded weight during the last sweep = 0 243s ****************************************************************** 243s Stats: nIt(DAVIDSON) = 6 243s Energy at sites (10, 11) is -109.151043508008 243s Stats: nIt(DAVIDSON) = 8 243s Energy at sites (9, 10) is -109.151043508011 243s Stats: nIt(DAVIDSON) = 8 243s Energy at sites (8, 9) is -109.151043508012 243s Stats: nIt(DAVIDSON) = 12 243s Energy at sites (7, 8) is -109.151043508013 243s Stats: nIt(DAVIDSON) = 16 243s Energy at sites (6, 7) is -109.151043508017 245s Stats: nIt(DAVIDSON) = 15 245s Energy at sites (5, 6) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 8 246s Energy at sites (4, 5) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (3, 4) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (2, 3) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (1, 2) is -109.15104350802 246s ****************************************************************** 246s *** Information on left sweep 0 of instruction 1: 246s *** Elapsed wall time = 3.090706 seconds 246s *** |--> S.join = 0.003019 seconds 246s *** |--> S.solve = 2.850952 seconds 246s *** |--> S.split = 0.009081 seconds 246s *** |--> Tensor update = 0.227325 seconds 246s *** |--> create = 0.031192 seconds 246s *** |--> destroy = 0.005979 seconds 246s *** |--> disk write = 0.026929 seconds 246s *** |--> disk read = 0.01183 seconds 246s *** |--> calc = 0.151365 seconds 246s *** Disk write bandwidth = 703.8897696692 MB/s 246s *** Disk read bandwidth = 1602.53787584861 MB/s 246s *** Minimum energy = -109.15104350802 246s *** Maximum discarded weight = 0 246s ****************************************************************** 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (0, 1) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (1, 2) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (2, 3) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (3, 4) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (4, 5) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (5, 6) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (6, 7) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (7, 8) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (8, 9) is -109.15104350802 246s Stats: nIt(DAVIDSON) = 1 246s Energy at sites (9, 10) is -109.15104350802 246s ****************************************************************** 246s *** Information on right sweep 0 of instruction 1: 246s *** Elapsed wall time = 0.593748 seconds 246s *** |--> S.join = 0.002139 seconds 246s *** |--> S.solve = 0.302972 seconds 246s *** |--> S.split = 0.009672 seconds 246s *** |--> Tensor update = 0.278597 seconds 246s *** |--> create = 0.046858 seconds 246s *** |--> destroy = 0.008394 seconds 246s *** |--> disk write = 0.034217 seconds 246s *** |--> disk read = 0.022621 seconds 246s *** |--> calc = 0.166466 seconds 246s *** Disk write bandwidth = 554.052753639684 MB/s 246s *** Disk read bandwidth = 837.940303586131 MB/s 246s *** Minimum energy = -109.15104350802 246s *** Maximum discarded weight = 0 246s *** Energy difference with respect to previous leftright sweep = 1.26476606965298e-11 246s ****************************************************************** 246s *** Information on completed instruction 1: 246s *** The reduced virtual dimension DSU(2) = 1000 246s *** The total number of reduced MPS variables = 42088 246s *** Minimum energy encountered during all instructions = -109.15104350802 246s *** Minimum energy encountered during the last sweep = -109.15104350802 246s *** Maximum discarded weight during the last sweep = 0 246s ****************************************************************** 246s **************************************************** 246s *** 2-RDM, 3-RDM, and Correlations calculation *** 246s **************************************************** 247s N(N-1) = 90 247s Double trace of DMRG 2-RDM = 90 247s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 247s NOON of irrep Ag = [ 1.988710633766 , 1.97536197526913 , 0.00984591694591757 , 0.00470461410812484 ]. 247s NOON of irrep B2g = [ 0.0697523320527353 ]. 247s NOON of irrep B3g = [ 0.069752332052681 ]. 247s NOON of irrep B1u = [ 1.97776169570548 , 0.0233211325415431 , 0.00720716796873467 , 0.00159956992337944 ]. 247s NOON of irrep B2u = [ 1.93599131483318 ]. 247s NOON of irrep B3u = [ 1.9359913148331 ]. 249s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463442939657 , 1.33874707661174 , 1.37978706220667 , 1.20421735861285 , 0.251356900799602 , 0.251356900799395 , 0.225830095947949 , 1.27404307344284 , 1.3662361412455 , 1.04222964963778 , 0.240067153359529 , 0.240067153359787 ]. 249s Idistance(0) = 8.93660182095603 249s Idistance(1) = 11.6776647469891 249s Idistance(2) = 19.6073957535301 249s N(N-1)(N-2) = 720 249s Triple trace of DMRG 3-RDM = 720 249s *********************************************************** 249s *** Timing information 2-RDM, 3-RDM, and Correlations *** 249s *********************************************************** 249s *** Elapsed wall time = 2.155246 seconds 249s *** |--> MPS gauge change = 0.00424 seconds 249s *** |--> Diagram calc = 0.69458 seconds 249s *** |--> Tensor update = 1.446678 seconds 249s *** |--> create = 0.165817 seconds 249s *** |--> destroy = 0.052908 seconds 249s *** |--> disk write = 0.057593 seconds 249s *** |--> disk read = 0.045016 seconds 249s *** |--> calc = 1.125658 seconds 249s *** Disk write bandwidth = 658.707932255358 MB/s 249s *** Disk read bandwidth = 842.744045281296 MB/s 249s *********************************************************** 252s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 3.009444 seconds. 252s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 255s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 3.268293 seconds. 255s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 258s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 2.897134 seconds. 258s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 261s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 2.997012 seconds. 261s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 264s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 2.988506 seconds. 264s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 267s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 2.975859 seconds. 267s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 270s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 2.818127 seconds. 270s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 273s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 2.970967 seconds. 273s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 276s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 2.846215 seconds. 276s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 279s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 2.990744 seconds. 279s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 281s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 2.719363 seconds. 281s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 284s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 2.673341 seconds. 284s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 284s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 285s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 287s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 2.514696 seconds. 287s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 287s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 288s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 290s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 2.953295 seconds. 290s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 290s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 291s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 293s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 3.10347 seconds. 293s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 293s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 294s DMRG::solve_fock : Accuracy = 0 296s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 2.918247 seconds. 296s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 296s DMRG::solve_fock : Accuracy = 1.66533453693773e-15 297s DMRG::solve_fock : Accuracy = 2.22044604925031e-16 298s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 2.773364 seconds. 298s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 298s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 300s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 301s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 2.755178 seconds. 301s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 301s DMRG::solve_fock : Accuracy = 1.33226762955019e-15 303s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 304s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 2.956137 seconds. 304s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 304s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 306s DMRG::solve_fock : Accuracy = 5.55111512312578e-17 307s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 2.860561 seconds. 307s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 307s DMRG::solve_fock : Accuracy = 8.88178419700125e-16 308s DMRG::solve_fock : Accuracy = 1.38777878078145e-16 310s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 2.770865 seconds. 310s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 310s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 311s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 313s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 3.043445 seconds. 313s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 313s DMRG::solve_fock : Accuracy = 8.32667268468867e-16 314s DMRG::solve_fock : Accuracy = 0 316s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 2.82151 seconds. 316s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 316s DMRG::solve_fock : Accuracy = 0 317s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 318s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 2.82983 seconds. 319s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 319s Info on DMRG::operators rm call to system: 0 319s CASPT2 : Deviation from pseudocanonical = 3.11380839611934 319s No file /tmp/CheMPS2_eri_temp.h5 found. 319s CASPT2 : Deviation from pseudocanonical = 3.28256336787254e-15 319s CASPT2 : Old size V_SD space = 7826 319s CASPT2 : Wall time tensors = 0.222029 seconds 322s CASPT2 : New size V_SD space = 7766 322s CASPT2 : Wall time diag(ovlp) = 2.944108 seconds 322s CASPT2 : Solution algorithm = Davidson 322s CASPT2 : Minimum(diagonal) = 1.2452574008525 322s CASPT2 : Number of iterations = 13 322s CASPT2 : Residual norm = 3.55077217908388e-11 322s CASPT2 : Reference weight = 0.971378386023955 322s CASPT2 : Wall time solution = 0.122827 seconds 322s CASPT2 : E2 [DIAGONAL] = -0.116186995108781 322s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484092551 322s CASPT2 : E2 [VARIATIONAL] = -0.116979484092558 322s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992113 322s Info on system( rm CheMPS2_DIIS.h5 ) = 0 322s 322s autopkgtest [17:49:21]: test bintest: -----------------------] 323s autopkgtest [17:49:22]: test bintest: - - - - - - - - - - results - - - - - - - - - - 323s bintest PASS 323s autopkgtest [17:49:22]: @@@@@@@@@@@@@@@@@@@@ summary 323s libtest PASS 323s pytest PASS 323s bintest PASS