1s autopkgtest [16:39:15]: starting date and time: 2025-10-18 16:39:15+0000 1s autopkgtest [16:39:15]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 1s autopkgtest [16:39:15]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work._oc25z7z/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-cpu2-ram4-disk20-amd64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@sto01-1.secgroup --name adt-resolute-amd64-chemps2-20251018-163914-juju-7f2275-prod-proposed-migration-environment-2-2000e815-efe7-4eac-b78c-62e4270dd1dd --image adt/ubuntu-resolute-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-autopkgtest-workers-amd64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-amd64-chemps2-20251018-163914-juju-7f2275-prod-proposed-migration-environment-2-2000e815-efe7-4eac-b78c-62e4270dd1dd from image adt/ubuntu-resolute-amd64-server-20251018.img (UUID dd697a48-b6cc-4a02-84bf-0f9f2fad5f89)... 29s autopkgtest [16:39:43]: testbed dpkg architecture: amd64 30s autopkgtest [16:39:44]: testbed apt version: 3.1.6ubuntu2 30s autopkgtest [16:39:44]: @@@@@@@@@@@@@@@@@@@@ test bed setup 30s autopkgtest [16:39:44]: testbed release detected to be: None 31s autopkgtest [16:39:45]: updating testbed package index (apt update) 31s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [83.3 kB] 31s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 31s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 31s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 31s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [345 kB] 31s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [28.4 kB] 31s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5028 B] 31s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [15.4 kB] 31s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main i386 Packages [46.6 kB] 31s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 Packages [85.2 kB] 31s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/restricted i386 Packages [3208 B] 31s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 Packages [28.0 kB] 31s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 Packages [233 kB] 31s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/universe i386 Packages [87.6 kB] 31s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse i386 Packages [2772 B] 31s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 Packages [8376 B] 31s Fetched 972 kB in 1s (1661 kB/s) 32s Reading package lists... 32s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 32s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 32s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 32s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 33s Reading package lists... 33s Reading package lists... 33s Building dependency tree... 33s Reading state information... 33s Calculating upgrade... 33s The following packages will be upgraded: 33s apt gir1.2-girepository-2.0 libapt-pkg7.0 libgirepository-1.0-1 33s libpython3-stdlib python3 python3-minimal 33s 7 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 33s Need to get 2751 kB of archives. 33s After this operation, 2048 B of additional disk space will be used. 33s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 python3-minimal amd64 3.13.7-2 [27.8 kB] 33s Get:2 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 python3 amd64 3.13.7-2 [23.9 kB] 33s Get:3 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 libpython3-stdlib amd64 3.13.7-2 [10.6 kB] 33s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 libapt-pkg7.0 amd64 3.1.8ubuntu1 [1140 kB] 34s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 apt amd64 3.1.8ubuntu1 [1438 kB] 34s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 libgirepository-1.0-1 amd64 1.86.0-6 [85.9 kB] 34s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 gir1.2-girepository-2.0 amd64 1.86.0-6 [25.3 kB] 34s dpkg-preconfigure: unable to re-open stdin: No such file or directory 34s Fetched 2751 kB in 0s (6403 kB/s) 34s (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 ... 78439 files and directories currently installed.) 34s Preparing to unpack .../python3-minimal_3.13.7-2_amd64.deb ... 34s Unpacking python3-minimal (3.13.7-2) over (3.13.7-1) ... 34s Setting up python3-minimal (3.13.7-2) ... 34s (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 ... 78439 files and directories currently installed.) 34s Preparing to unpack .../0-python3_3.13.7-2_amd64.deb ... 34s running python pre-rtupdate hooks for python3.13... 34s Unpacking python3 (3.13.7-2) over (3.13.7-1) ... 34s Preparing to unpack .../1-libpython3-stdlib_3.13.7-2_amd64.deb ... 34s Unpacking libpython3-stdlib:amd64 (3.13.7-2) over (3.13.7-1) ... 34s Preparing to unpack .../2-libapt-pkg7.0_3.1.8ubuntu1_amd64.deb ... 34s Unpacking libapt-pkg7.0:amd64 (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 34s Preparing to unpack .../3-apt_3.1.8ubuntu1_amd64.deb ... 34s Unpacking apt (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 35s Preparing to unpack .../4-libgirepository-1.0-1_1.86.0-6_amd64.deb ... 35s Unpacking libgirepository-1.0-1:amd64 (1.86.0-6) over (1.84.0-1) ... 35s Preparing to unpack .../5-gir1.2-girepository-2.0_1.86.0-6_amd64.deb ... 35s Unpacking gir1.2-girepository-2.0:amd64 (1.86.0-6) over (1.84.0-1) ... 35s Setting up libgirepository-1.0-1:amd64 (1.86.0-6) ... 35s Setting up libapt-pkg7.0:amd64 (3.1.8ubuntu1) ... 35s Setting up libpython3-stdlib:amd64 (3.13.7-2) ... 35s Setting up apt (3.1.8ubuntu1) ... 35s Setting up python3 (3.13.7-2) ... 35s running python rtupdate hooks for python3.13... 35s running python post-rtupdate hooks for python3.13... 35s Setting up gir1.2-girepository-2.0:amd64 (1.86.0-6) ... 35s Processing triggers for man-db (2.13.1-1) ... 36s Processing triggers for libc-bin (2.42-0ubuntu3) ... 36s autopkgtest [16:39:50]: upgrading testbed (apt dist-upgrade and autopurge) 37s Reading package lists... 37s Building dependency tree... 37s Reading state information... 37s Calculating upgrade... 37s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 37s Reading package lists... 37s Building dependency tree... 37s Reading state information... 37s Solving dependencies... 37s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 37s autopkgtest [16:39:51]: rebooting testbed after setup commands that affected boot 52s autopkgtest [16:40:06]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 10:00:33 UTC 2025 54s autopkgtest [16:40:08]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 57s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 57s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 57s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 57s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 57s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 57s gpgv: Can't check signature: No public key 57s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 57s autopkgtest [16:40:11]: testing package chemps2 version 1.8.12-4 57s autopkgtest [16:40:11]: build not needed 58s autopkgtest [16:40:12]: test libtest: preparing testbed 58s Reading package lists... 58s Building dependency tree... 58s Reading state information... 58s Solving dependencies... 59s The following NEW packages will be installed: 59s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-x86-64-linux-gnu 59s cpp-x86-64-linux-gnu g++ g++-15 g++-15-x86-64-linux-gnu g++-x86-64-linux-gnu 59s gcc gcc-15 gcc-15-x86-64-linux-gnu gcc-x86-64-linux-gnu hdf5-helpers 59s krb5-multidev libaec-dev libaec0 libasan8 libblas3 libbrotli-dev libcc1-0 59s libchemps2-3t64 libchemps2-dev libcurl4-openssl-dev libevent-2.1-7t64 59s libgcc-15-dev libgfortran5 libgmp-dev libgmpxx4ldbl libgnutls-dane0t64 59s libgnutls-openssl27t64 libgnutls28-dev libgomp1 libgssrpc4t64 libhdf5-310 59s libhdf5-cpp-310 libhdf5-dev libhdf5-fortran-310 libhdf5-hl-310 59s libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 libhwasan0 libidn2-dev libisl23 59s libitm1 libjpeg-dev libjpeg-turbo8 libjpeg-turbo8-dev libjpeg8 libjpeg8-dev 59s libjsoncpp26 libkadm5clnt-mit12 libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev 59s liblapack3 libldap-dev liblsan0 libmpc3 libnghttp2-dev libp11-kit-dev 59s libpkgconf3 libpsl-dev libpython3.14-minimal libpython3.14-stdlib 59s libquadmath0 librhash1 librtmp-dev libssh2-1-dev libssl-dev libstdc++-15-dev 59s libsz2 libtasn1-6-dev libtsan2 libubsan1 libunbound8 libzstd-dev nettle-dev 59s pkgconf pkgconf-bin python3-all python3-chemps2 python3-numpy 59s python3-numpy-dev python3.14 python3.14-minimal zlib1g-dev 59s 0 upgraded, 90 newly installed, 0 to remove and 0 not upgraded. 59s Need to get 118 MB of archives. 59s After this operation, 427 MB of additional disk space will be used. 59s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-numpy-dev amd64 1:2.2.4+ds-1ubuntu1 [147 kB] 59s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 libblas3 amd64 3.12.1-6build1 [263 kB] 59s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 libgfortran5 amd64 15.2.0-5ubuntu1 [939 kB] 59s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 liblapack3 amd64 3.12.1-6build1 [2762 kB] 59s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-numpy amd64 1:2.2.4+ds-1ubuntu1 [5377 kB] 59s Get:6 http://ftpmaster.internal/ubuntu resolute/universe amd64 libpython3.14-minimal amd64 3.14.0-1 [905 kB] 60s Get:7 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3.14-minimal amd64 3.14.0-1 [2508 kB] 60s Get:8 http://ftpmaster.internal/ubuntu resolute/main amd64 libgomp1 amd64 15.2.0-5ubuntu1 [151 kB] 60s Get:9 http://ftpmaster.internal/ubuntu resolute/universe amd64 libaec0 amd64 1.1.3-1 [22.7 kB] 60s Get:10 http://ftpmaster.internal/ubuntu resolute/universe amd64 libsz2 amd64 1.1.3-1 [5456 B] 60s Get:11 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-310 amd64 1.14.5+repack-3build1 [1411 kB] 60s Get:12 http://ftpmaster.internal/ubuntu resolute/universe amd64 libchemps2-3t64 amd64 1.8.12-4 [560 kB] 60s Get:13 http://ftpmaster.internal/ubuntu resolute/universe amd64 chemps2 amd64 1.8.12-4 [26.9 kB] 60s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 cmake-data all 3.31.6-2ubuntu6 [2295 kB] 60s Get:15 http://ftpmaster.internal/ubuntu resolute/main amd64 libjsoncpp26 amd64 1.9.6-3 [90.0 kB] 60s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 librhash1 amd64 1.4.6-1 [134 kB] 60s Get:17 http://ftpmaster.internal/ubuntu resolute/main amd64 cmake amd64 3.31.6-2ubuntu6 [12.9 MB] 61s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 libisl23 amd64 0.27-1 [685 kB] 61s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 libmpc3 amd64 1.3.1-1build3 [57.0 kB] 61s Get:20 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15-x86-64-linux-gnu amd64 15.2.0-5ubuntu1 [12.9 MB] 61s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15 amd64 15.2.0-5ubuntu1 [1028 B] 61s Get:22 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [5746 B] 61s Get:23 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp amd64 4:15.2.0-4ubuntu1 [22.4 kB] 61s Get:24 http://ftpmaster.internal/ubuntu resolute/main amd64 libcc1-0 amd64 15.2.0-5ubuntu1 [47.4 kB] 61s Get:25 http://ftpmaster.internal/ubuntu resolute/main amd64 libitm1 amd64 15.2.0-5ubuntu1 [29.3 kB] 61s Get:26 http://ftpmaster.internal/ubuntu resolute/main amd64 libasan8 amd64 15.2.0-5ubuntu1 [3071 kB] 61s Get:27 http://ftpmaster.internal/ubuntu resolute/main amd64 liblsan0 amd64 15.2.0-5ubuntu1 [1360 kB] 61s Get:28 http://ftpmaster.internal/ubuntu resolute/main amd64 libtsan2 amd64 15.2.0-5ubuntu1 [2757 kB] 61s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 libubsan1 amd64 15.2.0-5ubuntu1 [1210 kB] 61s Get:30 http://ftpmaster.internal/ubuntu resolute/main amd64 libhwasan0 amd64 15.2.0-5ubuntu1 [1685 kB] 61s Get:31 http://ftpmaster.internal/ubuntu resolute/main amd64 libquadmath0 amd64 15.2.0-5ubuntu1 [153 kB] 61s Get:32 http://ftpmaster.internal/ubuntu resolute/main amd64 libgcc-15-dev amd64 15.2.0-5ubuntu1 [2863 kB] 61s Get:33 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15-x86-64-linux-gnu amd64 15.2.0-5ubuntu1 [25.4 MB] 62s Get:34 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15 amd64 15.2.0-5ubuntu1 [523 kB] 62s Get:35 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [1208 B] 62s Get:36 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc amd64 4:15.2.0-4ubuntu1 [5024 B] 62s Get:37 http://ftpmaster.internal/ubuntu resolute/main amd64 libstdc++-15-dev amd64 15.2.0-5ubuntu1 [2573 kB] 62s Get:38 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15-x86-64-linux-gnu amd64 15.2.0-5ubuntu1 [14.4 MB] 62s Get:39 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15 amd64 15.2.0-5ubuntu1 [23.7 kB] 62s Get:40 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [966 B] 62s Get:41 http://ftpmaster.internal/ubuntu resolute/main amd64 g++ amd64 4:15.2.0-4ubuntu1 [1100 B] 62s Get:42 http://ftpmaster.internal/ubuntu resolute/universe amd64 hdf5-helpers amd64 1.14.5+repack-3build1 [17.1 kB] 62s Get:43 http://ftpmaster.internal/ubuntu resolute/main amd64 comerr-dev amd64 2.1-1.47.2-3ubuntu2 [45.0 kB] 62s Get:44 http://ftpmaster.internal/ubuntu resolute/main amd64 libgssrpc4t64 amd64 1.21.3-5ubuntu2 [58.0 kB] 62s Get:45 http://ftpmaster.internal/ubuntu resolute/main amd64 libkadm5clnt-mit12 amd64 1.21.3-5ubuntu2 [40.0 kB] 62s Get:46 http://ftpmaster.internal/ubuntu resolute/main amd64 libkdb5-10t64 amd64 1.21.3-5ubuntu2 [41.3 kB] 62s Get:47 http://ftpmaster.internal/ubuntu resolute/main amd64 libkadm5srv-mit12 amd64 1.21.3-5ubuntu2 [54.7 kB] 62s Get:48 http://ftpmaster.internal/ubuntu resolute/main amd64 krb5-multidev amd64 1.21.3-5ubuntu2 [125 kB] 62s Get:49 http://ftpmaster.internal/ubuntu resolute/main amd64 libbrotli-dev amd64 1.1.0-2build5 [358 kB] 62s Get:50 http://ftpmaster.internal/ubuntu resolute/universe amd64 libchemps2-dev amd64 1.8.12-4 [625 kB] 62s Get:51 http://ftpmaster.internal/ubuntu resolute/main amd64 libidn2-dev amd64 2.3.8-4 [123 kB] 62s Get:52 http://ftpmaster.internal/ubuntu resolute/main amd64 libkrb5-dev amd64 1.21.3-5ubuntu2 [11.9 kB] 62s Get:53 http://ftpmaster.internal/ubuntu resolute/main amd64 libldap-dev amd64 2.6.10+dfsg-1ubuntu2 [328 kB] 62s Get:54 http://ftpmaster.internal/ubuntu resolute/main amd64 libpkgconf3 amd64 1.8.1-4build1 [32.8 kB] 62s Get:55 http://ftpmaster.internal/ubuntu resolute/main amd64 pkgconf-bin amd64 1.8.1-4build1 [21.7 kB] 62s Get:56 http://ftpmaster.internal/ubuntu resolute/main amd64 pkgconf amd64 1.8.1-4build1 [16.8 kB] 62s Get:57 http://ftpmaster.internal/ubuntu resolute/main amd64 libnghttp2-dev amd64 1.64.0-1.1ubuntu1 [120 kB] 62s Get:58 http://ftpmaster.internal/ubuntu resolute/main amd64 libpsl-dev amd64 0.21.2-1.1build1 [76.4 kB] 62s Get:59 http://ftpmaster.internal/ubuntu resolute/main amd64 libgmpxx4ldbl amd64 2:6.3.0+dfsg-5ubuntu1 [9956 B] 62s Get:60 http://ftpmaster.internal/ubuntu resolute/main amd64 libgmp-dev amd64 2:6.3.0+dfsg-5ubuntu1 [342 kB] 62s Get:61 http://ftpmaster.internal/ubuntu resolute/main amd64 libevent-2.1-7t64 amd64 2.1.12-stable-10build1 [155 kB] 62s Get:62 http://ftpmaster.internal/ubuntu resolute/main amd64 libunbound8 amd64 1.22.0-2ubuntu2 [468 kB] 62s Get:63 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls-dane0t64 amd64 3.8.9-3ubuntu2 [24.8 kB] 62s Get:64 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls-openssl27t64 amd64 3.8.9-3ubuntu2 [25.4 kB] 62s Get:65 http://ftpmaster.internal/ubuntu resolute/main amd64 libp11-kit-dev amd64 0.25.5-3ubuntu1 [23.5 kB] 62s Get:66 http://ftpmaster.internal/ubuntu resolute/main amd64 libtasn1-6-dev amd64 4.20.0-2build1 [93.6 kB] 62s Get:67 http://ftpmaster.internal/ubuntu resolute/main amd64 nettle-dev amd64 3.10.1-1 [1187 kB] 62s Get:68 http://ftpmaster.internal/ubuntu resolute/main amd64 libgnutls28-dev amd64 3.8.9-3ubuntu2 [1119 kB] 62s Get:69 http://ftpmaster.internal/ubuntu resolute/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu2 [898 kB] 62s Get:70 http://ftpmaster.internal/ubuntu resolute/main amd64 librtmp-dev amd64 2.4+20151223.gitfa8646d.1-2build8 [71.2 kB] 62s Get:71 http://ftpmaster.internal/ubuntu resolute/main amd64 libssl-dev amd64 3.5.3-1ubuntu2 [2936 kB] 62s Get:72 http://ftpmaster.internal/ubuntu resolute/main amd64 libssh2-1-dev amd64 1.11.1-1build1 [288 kB] 62s Get:73 http://ftpmaster.internal/ubuntu resolute/main amd64 libzstd-dev amd64 1.5.7+dfsg-1build2 [387 kB] 62s Get:74 http://ftpmaster.internal/ubuntu resolute/main amd64 libcurl4-openssl-dev amd64 8.14.1-2ubuntu1 [527 kB] 62s Get:75 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-cpp-310 amd64 1.14.5+repack-3build1 [122 kB] 62s Get:76 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-fortran-310 amd64 1.14.5+repack-3build1 [104 kB] 62s Get:77 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-310 amd64 1.14.5+repack-3build1 [59.8 kB] 62s Get:78 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-fortran-310 amd64 1.14.5+repack-3build1 [32.1 kB] 62s Get:79 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-hl-cpp-310 amd64 1.14.5+repack-3build1 [11.8 kB] 62s Get:80 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-turbo8 amd64 2.1.5-4ubuntu2 [152 kB] 62s Get:81 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-turbo8-dev amd64 2.1.5-4ubuntu2 [296 kB] 62s Get:82 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg8 amd64 8c-2ubuntu11 [2148 B] 62s Get:83 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg8-dev amd64 8c-2ubuntu11 [1484 B] 62s Get:84 http://ftpmaster.internal/ubuntu resolute/main amd64 libjpeg-dev amd64 8c-2ubuntu11 [1482 B] 62s Get:85 http://ftpmaster.internal/ubuntu resolute/universe amd64 libaec-dev amd64 1.1.3-1 [19.8 kB] 62s Get:86 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhdf5-dev amd64 1.14.5+repack-3build1 [3344 kB] 63s Get:87 http://ftpmaster.internal/ubuntu resolute/universe amd64 libpython3.14-stdlib amd64 3.14.0-1 [2396 kB] 63s Get:88 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3.14 amd64 3.14.0-1 [805 kB] 63s Get:89 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 python3-all amd64 3.13.7-2 [890 B] 63s Get:90 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-chemps2 amd64 1.8.12-4 [117 kB] 63s Fetched 118 MB in 4s (29.8 MB/s) 63s Selecting previously unselected package python3-numpy-dev:amd64. 63s (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 ... 78439 files and directories currently installed.) 63s Preparing to unpack .../00-python3-numpy-dev_1%3a2.2.4+ds-1ubuntu1_amd64.deb ... 63s Unpacking python3-numpy-dev:amd64 (1:2.2.4+ds-1ubuntu1) ... 63s Selecting previously unselected package libblas3:amd64. 63s Preparing to unpack .../01-libblas3_3.12.1-6build1_amd64.deb ... 63s Unpacking libblas3:amd64 (3.12.1-6build1) ... 63s Selecting previously unselected package libgfortran5:amd64. 63s Preparing to 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package cmake-data. 63s Preparing to unpack .../13-cmake-data_3.31.6-2ubuntu6_all.deb ... 63s Unpacking cmake-data (3.31.6-2ubuntu6) ... 63s Selecting previously unselected package libjsoncpp26:amd64. 63s Preparing to unpack .../14-libjsoncpp26_1.9.6-3_amd64.deb ... 63s Unpacking libjsoncpp26:amd64 (1.9.6-3) ... 63s Selecting previously unselected package librhash1:amd64. 63s Preparing to unpack .../15-librhash1_1.4.6-1_amd64.deb ... 63s Unpacking librhash1:amd64 (1.4.6-1) ... 63s Selecting previously unselected package cmake. 63s Preparing to unpack .../16-cmake_3.31.6-2ubuntu6_amd64.deb ... 63s Unpacking cmake (3.31.6-2ubuntu6) ... 64s Selecting previously unselected package libisl23:amd64. 64s Preparing to unpack .../17-libisl23_0.27-1_amd64.deb ... 64s Unpacking libisl23:amd64 (0.27-1) ... 64s Selecting previously unselected package libmpc3:amd64. 64s Preparing to unpack .../18-libmpc3_1.3.1-1build3_amd64.deb ... 64s Unpacking libmpc3:amd64 (1.3.1-1build3) ... 64s Selecting previously unselected package cpp-15-x86-64-linux-gnu. 64s Preparing to unpack .../19-cpp-15-x86-64-linux-gnu_15.2.0-5ubuntu1_amd64.deb ... 64s Unpacking cpp-15-x86-64-linux-gnu (15.2.0-5ubuntu1) ... 64s Selecting previously unselected package cpp-15. 64s Preparing to unpack .../20-cpp-15_15.2.0-5ubuntu1_amd64.deb ... 64s Unpacking cpp-15 (15.2.0-5ubuntu1) ... 64s Selecting previously unselected package cpp-x86-64-linux-gnu. 64s Preparing to unpack .../21-cpp-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 64s Unpacking cpp-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 64s Selecting previously unselected package cpp. 64s Preparing to unpack .../22-cpp_4%3a15.2.0-4ubuntu1_amd64.deb ... 64s Unpacking cpp (4:15.2.0-4ubuntu1) ... 64s Selecting previously unselected package libcc1-0:amd64. 64s Preparing to unpack .../23-libcc1-0_15.2.0-5ubuntu1_amd64.deb ... 64s Unpacking libcc1-0:amd64 (15.2.0-5ubuntu1) ... 64s Selecting previously unselected package libitm1:amd64. 64s Preparing to unpack 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g++. 65s Preparing to unpack .../40-g++_4%3a15.2.0-4ubuntu1_amd64.deb ... 65s Unpacking g++ (4:15.2.0-4ubuntu1) ... 65s Selecting previously unselected package hdf5-helpers. 65s Preparing to unpack .../41-hdf5-helpers_1.14.5+repack-3build1_amd64.deb ... 65s Unpacking hdf5-helpers (1.14.5+repack-3build1) ... 65s Selecting previously unselected package comerr-dev:amd64. 65s Preparing to unpack .../42-comerr-dev_2.1-1.47.2-3ubuntu2_amd64.deb ... 65s Unpacking comerr-dev:amd64 (2.1-1.47.2-3ubuntu2) ... 65s Selecting previously unselected package libgssrpc4t64:amd64. 65s Preparing to unpack .../43-libgssrpc4t64_1.21.3-5ubuntu2_amd64.deb ... 65s Unpacking libgssrpc4t64:amd64 (1.21.3-5ubuntu2) ... 65s Selecting previously unselected package libkadm5clnt-mit12:amd64. 65s Preparing to unpack .../44-libkadm5clnt-mit12_1.21.3-5ubuntu2_amd64.deb ... 65s Unpacking libkadm5clnt-mit12:amd64 (1.21.3-5ubuntu2) ... 65s Selecting previously unselected package libkdb5-10t64:amd64. 65s Preparing to unpack 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Setting up libbrotli-dev:amd64 (1.1.0-2build5) ... 66s Setting up liblsan0:amd64 (15.2.0-5ubuntu1) ... 66s Setting up libp11-kit-dev:amd64 (0.25.5-3ubuntu1) ... 66s Setting up libsz2:amd64 (1.1.3-1) ... 66s Setting up libitm1:amd64 (15.2.0-5ubuntu1) ... 66s Setting up libkadm5clnt-mit12:amd64 (1.21.3-5ubuntu2) ... 66s Setting up libjpeg8:amd64 (8c-2ubuntu11) ... 66s Setting up libjpeg-turbo8-dev:amd64 (2.1.5-4ubuntu2) ... 66s Setting up liblapack3:amd64 (3.12.1-6build1) ... 66s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 66s Setting up libgcc-15-dev:amd64 (15.2.0-5ubuntu1) ... 66s Setting up libgmp-dev:amd64 (2:6.3.0+dfsg-5ubuntu1) ... 66s Setting up nettle-dev:amd64 (3.10.1-1) ... 66s Setting up libkdb5-10t64:amd64 (1.21.3-5ubuntu2) ... 66s Setting up libpython3.14-stdlib:amd64 (3.14.0-1) ... 66s Setting up libaec-dev:amd64 (1.1.3-1) ... 66s Setting up 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69s Setting up libhdf5-hl-310:amd64 (1.14.5+repack-3build1) ... 69s Setting up g++-15-x86-64-linux-gnu (15.2.0-5ubuntu1) ... 69s Setting up gcc-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 69s Setting up libjpeg-dev:amd64 (8c-2ubuntu11) ... 69s Setting up python3-all (3.13.7-2) ... 69s Setting up libkrb5-dev:amd64 (1.21.3-5ubuntu2) ... 69s Setting up gcc-15 (15.2.0-5ubuntu1) ... 69s Setting up librtmp-dev:amd64 (2.4+20151223.gitfa8646d.1-2build8) ... 69s Setting up libchemps2-3t64:amd64 (1.8.12-4) ... 69s Setting up chemps2 (1.8.12-4) ... 69s Setting up cpp (4:15.2.0-4ubuntu1) ... 69s Setting up g++-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 69s Setting up g++-15 (15.2.0-5ubuntu1) ... 69s Setting up python3-chemps2:amd64 (1.8.12-4) ... 69s Setting up libhdf5-hl-cpp-310:amd64 (1.14.5+repack-3build1) ... 69s Setting up libhdf5-hl-fortran-310:amd64 (1.14.5+repack-3build1) ... 69s Setting up libchemps2-dev (1.8.12-4) ... 69s Setting up gcc (4:15.2.0-4ubuntu1) ... 69s Setting up libcurl4-openssl-dev:amd64 (8.14.1-2ubuntu1) ... 69s Setting up libhdf5-dev (1.14.5+repack-3build1) ... 69s update-alternatives: using /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 69s Setting up g++ (4:15.2.0-4ubuntu1) ... 69s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 69s Processing triggers for libc-bin (2.42-0ubuntu3) ... 69s Processing triggers for systemd (257.9-0ubuntu2) ... 69s Processing triggers for man-db (2.13.1-1) ... 69s Processing triggers for install-info (7.1.1-1ubuntu1) ... 71s autopkgtest [16:40:25]: test libtest: [----------------------- 71s 71s SRCDIR="$(pwd)" 71s cd $AUTOPKGTEST_TMP 71s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 71s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 71s cp $SRCDIR/debian/tests/CMakeLists.txt . 71s 71s cmake . 71s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 71s Compatibility with CMake < 3.10 will be removed from a future version of 71s CMake. 71s 71s Update the VERSION argument value. Or, use the ... syntax 71s to tell CMake that the project requires at least but has been updated 71s to work with policies introduced by or earlier. 71s 71s 71s -- The C compiler identification is GNU 15.2.0 72s -- The CXX compiler identification is GNU 15.2.0 72s -- Detecting C compiler ABI info 72s -- Detecting C compiler ABI info - done 72s -- Check for working C compiler: /usr/bin/cc - skipped 72s -- Detecting C compile features 72s -- Detecting C compile features - done 72s -- Detecting CXX compiler ABI info 72s -- Detecting CXX compiler ABI info - done 72s -- Check for working CXX compiler: /usr/bin/c++ - skipped 72s -- Detecting CXX compile features 72s -- Detecting CXX compile features - done 72s -- Configuring done (0.2s) 72s -- Generating done (0.0s) 72s -- Build files have been written to: /tmp/autopkgtest.8BnmqY/autopkgtest_tmp 72s make 72s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 72s [100%] Linking CXX executable upstream 72s [100%] Built target upstream 72s make test 72s Running tests... 72s Test project /tmp/autopkgtest.8BnmqY/autopkgtest_tmp 72s Start 1: upstream 77s 1/1 Test #1: upstream ......................... Passed 5.16 sec 77s 77s 100% tests passed, 0 tests failed out of 1 77s 77s Total Test time (real) = 5.16 sec 77s 77s 78s autopkgtest [16:40:32]: test libtest: -----------------------] 78s libtest PASS 78s autopkgtest [16:40:32]: test libtest: - - - - - - - - - - results - - - - - - - - - - 78s autopkgtest [16:40:32]: test pytest: preparing testbed 79s Reading package lists... 79s Building dependency tree... 79s Reading state information... 79s Solving dependencies... 79s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 80s autopkgtest [16:40:34]: test pytest: [----------------------- 80s 80s SRCDIR="$(pwd)" 80s cd $AUTOPKGTEST_TMP 80s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 80s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 80s 80s python3 pytest.py 80s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 80s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 80s 80s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 80s Copyright (C) 2013-2021 Sebastian Wouters 80s 80s This program is free software; you can redistribute it and/or modify 80s it under the terms of the GNU General Public License as published by 80s the Free Software Foundation; either version 2 of the License, or 80s (at your option) any later version. 80s 80s This program is distributed in the hope that it will be useful, 80s but WITHOUT ANY WARRANTY; without even the implied warranty of 80s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 80s GNU General Public License for more details. 80s 80s You should have received a copy of the GNU General Public License along 80s with this program; if not, write to the Free Software Foundation, Inc., 80s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 80s 80s Stats: nIt(DAVIDSON) = 12 80s Energy at sites (7, 8) is -31.3743906374518 80s Stats: nIt(DAVIDSON) = 13 80s Energy at sites (6, 7) is -33.5451065876505 80s Stats: nIt(DAVIDSON) = 40 80s Energy at sites (5, 6) is -37.5227729208656 80s Stats: nIt(DAVIDSON) = 21 80s Energy at sites (4, 5) is -38.8604967017552 80s Stats: nIt(DAVIDSON) = 25 80s Energy at sites (3, 4) is -39.8067457121566 80s Stats: nIt(DAVIDSON) = 12 80s Energy at sites (2, 3) is -39.8067322727651 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8067322689347 80s ****************************************************************** 80s *** Information on left sweep 0 of instruction 0: 80s *** Elapsed wall time = 0.123656 seconds 80s *** |--> S.join = 0.000232 seconds 80s *** |--> S.solve = 0.112811 seconds 80s *** |--> S.split = 0.000945 seconds 80s *** |--> Tensor update = 0.009603 seconds 80s *** |--> create = 0.002782 seconds 80s *** |--> destroy = 0.000392 seconds 80s *** |--> disk write = 0.002761 seconds 80s *** |--> disk read = 0.001985 seconds 80s *** |--> calc = 0.001677 seconds 80s *** Disk write bandwidth = 118.898076019784 MB/s 80s *** Disk read bandwidth = 165.955666030384 MB/s 80s *** Minimum energy = -39.8067457121566 80s *** Maximum discarded weight = 0 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (0, 1) is -39.8067322689348 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8067322689347 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (2, 3) is -39.8067322727689 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.8067905862201 80s Stats: nIt(DAVIDSON) = 5 80s Energy at sites (4, 5) is -39.8067888286037 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (5, 6) is -39.8067870146477 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870146478 80s ****************************************************************** 80s *** Information on right sweep 0 of instruction 0: 80s *** Elapsed wall time = 0.03344 seconds 80s *** |--> S.join = 0.000227 seconds 80s *** |--> S.solve = 0.023274 seconds 80s *** |--> S.split = 0.000851 seconds 80s *** |--> Tensor update = 0.009037 seconds 80s *** |--> create = 0.002808 seconds 80s *** |--> destroy = 0.000442 seconds 80s *** |--> disk write = 0.002511 seconds 80s *** |--> disk read = 0.001981 seconds 80s *** |--> calc = 0.001285 seconds 80s *** Disk write bandwidth = 111.922093569544 MB/s 80s *** Disk read bandwidth = 165.713068092188 MB/s 80s *** Minimum energy = -39.8067905862201 80s *** Maximum discarded weight = 3.66222623602192e-06 80s *** Energy difference with respect to previous leftright sweep = 39.8067870146478 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (7, 8) is -39.8067870146477 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870146475 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8067870146456 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (4, 5) is -39.8067888286083 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.8068101127814 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (2, 3) is -39.8067854949995 80s Stats: nIt(DAVIDSON) = 2 80s Energy at sites (1, 2) is -39.8067854939393 80s ****************************************************************** 80s *** Information on left sweep 1 of instruction 0: 80s *** Elapsed wall time = 0.032012 seconds 80s *** |--> S.join = 0.00023 seconds 80s *** |--> S.solve = 0.021846 seconds 80s *** |--> S.split = 0.000802 seconds 80s *** |--> Tensor update = 0.00907 seconds 80s *** |--> create = 0.002775 seconds 80s *** |--> destroy = 0.00041 seconds 80s *** |--> disk write = 0.002477 seconds 80s *** |--> disk read = 0.001933 seconds 80s *** |--> calc = 0.001471 seconds 80s *** Disk write bandwidth = 112.334133205175 MB/s 80s *** Disk read bandwidth = 145.388710270629 MB/s 80s *** Minimum energy = -39.8068101127814 80s *** Maximum discarded weight = 3.71179447874611e-06 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 2 80s Energy at sites (0, 1) is -39.8067854939067 80s Stats: nIt(DAVIDSON) = 2 80s Energy at sites (1, 2) is -39.8067854939394 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (2, 3) is -39.8067854950019 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.806810103034 80s Stats: nIt(DAVIDSON) = 5 80s Energy at sites (4, 5) is -39.8067888435982 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (5, 6) is -39.8067870283879 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870283766 80s ****************************************************************** 80s *** Information on right sweep 1 of instruction 0: 80s *** Elapsed wall time = 0.033875 seconds 80s *** |--> S.join = 0.000219 seconds 80s *** |--> S.solve = 0.023786 seconds 80s *** |--> S.split = 0.000792 seconds 80s *** |--> Tensor update = 0.009017 seconds 80s *** |--> create = 0.002839 seconds 80s *** |--> destroy = 0.000408 seconds 80s *** |--> disk write = 0.002443 seconds 80s *** |--> disk read = 0.001976 seconds 80s *** |--> calc = 0.001343 seconds 80s *** Disk write bandwidth = 114.36596689681 MB/s 80s *** Disk read bandwidth = 140.815611310333 MB/s 80s *** Minimum energy = -39.806810103034 80s *** Maximum discarded weight = 3.71509286993659e-06 80s *** Energy difference with respect to previous leftright sweep = 1.37288296286897e-08 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (7, 8) is -39.806787028376 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870283758 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8067870283734 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (4, 5) is -39.8067888435778 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.8068101034886 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (2, 3) is -39.8067854946608 80s Stats: nIt(DAVIDSON) = 2 80s Energy at sites (1, 2) is -39.8067854936407 80s ****************************************************************** 80s *** Information on left sweep 2 of instruction 0: 80s *** Elapsed wall time = 0.033525 seconds 80s *** |--> S.join = 0.00023 seconds 80s *** |--> S.solve = 0.023314 seconds 80s *** |--> S.split = 0.000766 seconds 80s *** |--> Tensor update = 0.009104 seconds 80s *** |--> create = 0.002808 seconds 80s *** |--> destroy = 0.000403 seconds 80s *** |--> disk write = 0.002512 seconds 80s *** |--> disk read = 0.001915 seconds 80s *** |--> calc = 0.001457 seconds 80s *** Disk write bandwidth = 110.768968132651 MB/s 80s *** Disk read bandwidth = 145.898724349298 MB/s 80s *** Minimum energy = -39.8068101034886 80s *** Maximum discarded weight = 3.7162088556484e-06 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (0, 1) is -39.8067854935952 80s Stats: nIt(DAVIDSON) = 2 80s Energy at sites (1, 2) is -39.8067854936407 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (2, 3) is -39.8067854946629 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.8068101084192 80s Stats: nIt(DAVIDSON) = 5 80s Energy at sites (4, 5) is -39.8067888435551 80s Stats: nIt(DAVIDSON) = 3 80s Energy at sites (5, 6) is -39.8067870284061 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870283957 80s ****************************************************************** 80s *** Information on right sweep 2 of instruction 0: 80s *** Elapsed wall time = 0.033664 seconds 80s *** |--> S.join = 0.000228 seconds 80s *** |--> S.solve = 0.023606 seconds 80s *** |--> S.split = 0.000811 seconds 80s *** |--> Tensor update = 0.008961 seconds 80s *** |--> create = 0.002818 seconds 80s *** |--> destroy = 0.00043 seconds 80s *** |--> disk write = 0.002452 seconds 80s *** |--> disk read = 0.001937 seconds 80s *** |--> calc = 0.001315 seconds 80s *** Disk write bandwidth = 113.946189693681 MB/s 80s *** Disk read bandwidth = 143.650824960877 MB/s 80s *** Minimum energy = -39.8068101084192 80s *** Maximum discarded weight = 3.71471598708331e-06 80s *** Energy difference with respect to previous leftright sweep = 1.90709670278011e-11 80s ****************************************************************** 80s *** Information on completed instruction 0: 80s *** The reduced virtual dimension DSU(2) = 30 80s *** The total number of reduced MPS variables = 1171 80s *** Minimum energy encountered during all instructions = -39.8068101127814 80s *** Minimum energy encountered during the last sweep = -39.8068101084192 80s *** Maximum discarded weight during the last sweep = 3.71471598708331e-06 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (7, 8) is -39.8067870283928 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8067870283928 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8067870283928 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (4, 5) is -39.8067888435347 80s Stats: nIt(DAVIDSON) = 6 80s Energy at sites (3, 4) is -39.8068129963709 80s Stats: nIt(DAVIDSON) = 4 80s Energy at sites (2, 3) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8068131148423 80s ****************************************************************** 80s *** Information on left sweep 0 of instruction 1: 80s *** Elapsed wall time = 0.041152 seconds 80s *** |--> S.join = 0.000252 seconds 80s *** |--> S.solve = 0.029089 seconds 80s *** |--> S.split = 0.000903 seconds 80s *** |--> Tensor update = 0.010842 seconds 80s *** |--> create = 0.002855 seconds 80s *** |--> destroy = 0.000473 seconds 80s *** |--> disk write = 0.002837 seconds 80s *** |--> disk read = 0.002002 seconds 80s *** |--> calc = 0.00267 seconds 80s *** Disk write bandwidth = 306.087436077668 MB/s 80s *** Disk read bandwidth = 139.558470094359 MB/s 80s *** Minimum energy = -39.8068131148423 80s *** Maximum discarded weight = 0 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (0, 1) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (2, 3) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (3, 4) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (4, 5) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8068131148423 80s ****************************************************************** 80s *** Information on right sweep 0 of instruction 1: 80s *** Elapsed wall time = 0.020369 seconds 80s *** |--> S.join = 0.000225 seconds 80s *** |--> S.solve = 0.008604 seconds 80s *** |--> S.split = 0.000778 seconds 80s *** |--> Tensor update = 0.010706 seconds 80s *** |--> create = 0.002871 seconds 80s *** |--> destroy = 0.000444 seconds 80s *** |--> disk write = 0.00273 seconds 80s *** |--> disk read = 0.002107 seconds 80s *** |--> calc = 0.002542 seconds 80s *** Disk write bandwidth = 318.50346715459 MB/s 80s *** Disk read bandwidth = 412.135764666513 MB/s 80s *** Minimum energy = -39.8068131148423 80s *** Maximum discarded weight = 0 80s *** Energy difference with respect to previous leftright sweep = 2.60864466312682e-05 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (7, 8) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (4, 5) is -39.8068131148424 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (3, 4) is -39.8068131148424 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (2, 3) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8068131148423 80s ****************************************************************** 80s *** Information on left sweep 1 of instruction 1: 80s *** Elapsed wall time = 0.020312 seconds 80s *** |--> S.join = 0.000258 seconds 80s *** |--> S.solve = 0.008564 seconds 80s *** |--> S.split = 0.000826 seconds 80s *** |--> Tensor update = 0.01061 seconds 80s *** |--> create = 0.002813 seconds 80s *** |--> destroy = 0.000455 seconds 80s *** |--> disk write = 0.002597 seconds 80s *** |--> disk read = 0.002071 seconds 80s *** |--> calc = 0.002664 seconds 80s *** Disk write bandwidth = 334.374299635096 MB/s 80s *** Disk read bandwidth = 419.852469981667 MB/s 80s *** Minimum energy = -39.8068131148424 80s *** Maximum discarded weight = 0 80s ****************************************************************** 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (0, 1) is -39.8068131148424 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (1, 2) is -39.8068131148424 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (2, 3) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (3, 4) is -39.8068131148424 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (4, 5) is -39.8068131148425 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (5, 6) is -39.8068131148423 80s Stats: nIt(DAVIDSON) = 1 80s Energy at sites (6, 7) is -39.8068131148423 80s ****************************************************************** 80s *** Information on right sweep 1 of instruction 1: 80s *** Elapsed wall time = 0.020038 seconds 80s *** |--> S.join = 0.000259 seconds 80s *** |--> S.solve = 0.008644 seconds 80s *** |--> S.split = 0.000761 seconds 80s *** |--> Tensor update = 0.010318 seconds 80s *** |--> create = 0.002832 seconds 80s *** |--> destroy = 0.000457 seconds 80s *** |--> disk write = 0.002709 seconds 80s *** |--> disk read = 0.002048 seconds 80s *** |--> calc = 0.002262 seconds 80s *** Disk write bandwidth = 320.97248627982 MB/s 80s *** Disk read bandwidth = 424.008816480637 MB/s 80s *** Minimum energy = -39.8068131148425 80s *** Maximum discarded weight = 0 80s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 80s ****************************************************************** 80s *** Information on completed instruction 1: 80s *** The reduced virtual dimension DSU(2) = 1000 80s *** The total number of reduced MPS variables = 3039 80s *** Minimum energy encountered during all instructions = -39.8068131148425 80s *** Minimum energy encountered during the last sweep = -39.8068131148425 80s *** Maximum discarded weight during the last sweep = 0 80s ****************************************************************** 80s ******************************************** 80s *** 2-RDM and Correlations calculation *** 80s ******************************************** 80s N(N-1) = 90 80s Double trace of DMRG 2-RDM = 89.9999999999999 80s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148423 80s NOON of irrep A1 = [ 1.99996665504335 , 1.98461561811211 , 1.97509346998917 , 0.0231250678623365 , 0.0207621010967527 ]. 80s NOON of irrep B1 = [ 1.9750934721344 , 0.0231250718135487 ]. 80s NOON of irrep B2 = [ 1.97509347210349 , 0.023125071844835 ]. 80s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356264702241722 , 0.0847582864326936 , 0.120934369804189 , 0.113929828483328 , 0.107031842058261 , 0.108124272769159 , 0.103689940877863 , 0.108124272930192 , 0.103689941039923 ]. 80s Idistance(0) = 0.834026517836524 80s Idistance(1) = 2.05210402739078 80s Idistance(2) = 7.4439798878028 80s *************************************************** 80s *** Timing information 2-RDM and Correlations *** 80s *************************************************** 80s *** Elapsed wall time = 0.029736 seconds 80s *** |--> MPS gauge change = 0.000323 seconds 80s *** |--> Diagram calc = 0.005072 seconds 80s *** |--> Tensor update = 0.024014 seconds 80s *** |--> create = 0.006274 seconds 80s *** |--> destroy = 0.000919000000000001 seconds 80s *** |--> disk write = 0.006164 seconds 80s *** |--> disk read = 0.004891 seconds 80s *** |--> calc = 0.005714 seconds 80s *** Disk write bandwidth = 285.357178843385 MB/s 80s *** Disk read bandwidth = 359.628225391663 MB/s 80s *************************************************** 80s FCI::Startup : Number of variables in the FCI vector = 4076 80s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 80s FCI::matvec : Wall time = 0.002248 seconds 80s FCI::matvec : Wall time = 0.002267 seconds 80s FCI::matvec : Wall time = 0.002279 seconds 80s FCI::matvec : Wall time = 0.002214 seconds 80s FCI::matvec : Wall time = 0.002207 seconds 80s FCI::matvec : Wall time = 0.002238 seconds 80s FCI::matvec : Wall time = 0.002315 seconds 80s FCI::matvec : Wall time = 0.00224 seconds 80s FCI::matvec : Wall time = 0.002214 seconds 80s FCI::matvec : Wall time = 0.002212 seconds 80s FCI::matvec : Wall time = 0.002208 seconds 80s FCI::matvec : Wall time = 0.002249 seconds 80s FCI::matvec : Wall time = 0.002216 seconds 80s FCI::matvec : Wall time = 0.00221 seconds 80s FCI::matvec : Wall time = 0.002229 seconds 80s FCI::matvec : Wall time = 0.002208 seconds 80s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 80s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.22587720229217e-19 and intended S(S+1) = 0 80s FCI::Fill2RDM : Wall time = 0.015798 seconds 80s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 80s Info on DMRG::operators rm call to system: 0 80s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.156566824237654e-06 80s ================> Did test 3 succeed : yes 81s 81s autopkgtest [16:40:35]: test pytest: -----------------------] 81s autopkgtest [16:40:35]: test pytest: - - - - - - - - - - results - - - - - - - - - - 81s pytest PASS 81s autopkgtest [16:40:35]: test bintest: preparing testbed 82s Reading package lists... 82s Building dependency tree... 82s Reading state information... 82s Solving dependencies... 82s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 83s autopkgtest [16:40:37]: test bintest: [----------------------- 83s 83s SRCDIR="$(pwd)" 83s cd $AUTOPKGTEST_TMP 83s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 83s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 83s 83s chemps2 --file=bintest.input 83s 83s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 83s 83s FCIDUMP = N2.CCPVDZ.FCIDUMP 83s GROUP = d2h 83s MULTIPLICITY = 1 83s NELECTRONS = 14 83s IRREP = Ag 83s EXCITATION = 0 83s SWEEP_STATES = [ 500 ; 1000 ] 83s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 83s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 83s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 83s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 83s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 83s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 83s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 83s SCF_STATE_AVG = FALSE 83s SCF_DIIS_THR = 0.01 83s SCF_GRAD_THR = 1e-07 83s SCF_MAX_ITER = 50 83s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 83s SCF_MOLDEN = 83s CASPT2_CALC = TRUE 83s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 83s CASPT2_IPEA = 0 83s CASPT2_IMAG = 0 83s CASPT2_CHECKPT = TRUE 83s CASPT2_CUMUL = FALSE 83s PRINT_CORR = FALSE 83s TMP_FOLDER = /tmp 83s 83s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 83s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 83s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 83s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 83s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 83s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 83s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 83s EdmistonRuedenberg::Optimize : Cost function at start = 6.19120971060231 83s Cost function at stop = 6.99966515471458 83s Gradient norm = 1.18475803340037e-15 after 9 iterations. 83s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.382678812801816 83s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653997 83s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 83s 83s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 83s Copyright (C) 2013-2021 Sebastian Wouters 83s 83s This program is free software; you can redistribute it and/or modify 83s it under the terms of the GNU General Public License as published by 83s the Free Software Foundation; either version 2 of the License, or 83s (at your option) any later version. 83s 83s This program is distributed in the hope that it will be useful, 83s but WITHOUT ANY WARRANTY; without even the implied warranty of 83s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 83s GNU General Public License for more details. 83s 83s You should have received a copy of the GNU General Public License along 83s with this program; if not, write to the Free Software Foundation, Inc., 83s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 83s 83s Stats: nIt(DAVIDSON) = 8 83s Energy at sites (10, 11) is -102.763291468251 83s Stats: nIt(DAVIDSON) = 12 83s Energy at sites (9, 10) is -103.306746353214 83s Stats: nIt(DAVIDSON) = 13 83s Energy at sites (8, 9) is -104.029268452241 83s Stats: nIt(DAVIDSON) = 21 83s Energy at sites (7, 8) is -105.344227603504 83s Stats: nIt(DAVIDSON) = 27 83s Energy at sites (6, 7) is -108.064806430318 85s Stats: nIt(DAVIDSON) = 32 85s Energy at sites (5, 6) is -109.099677370314 85s Stats: nIt(DAVIDSON) = 9 85s Energy at sites (4, 5) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (3, 4) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (2, 3) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (1, 2) is -109.099687575558 85s ****************************************************************** 85s *** Information on left sweep 0 of instruction 0: 85s *** Elapsed wall time = 2.332805 seconds 85s *** |--> S.join = 0.001295 seconds 85s *** |--> S.solve = 2.24702 seconds 85s *** |--> S.split = 0.004323 seconds 85s *** |--> Tensor update = 0.079976 seconds 85s *** |--> create = 0.014421 seconds 85s *** |--> destroy = 0.001161 seconds 85s *** |--> disk write = 0.010968 seconds 85s *** |--> disk read = 0.006249 seconds 85s *** |--> calc = 0.047147 seconds 85s *** Disk write bandwidth = 1728.21367682548 MB/s 85s *** Disk read bandwidth = 3033.76909446136 MB/s 85s *** Minimum energy = -109.099687575558 85s *** Maximum discarded weight = 0 85s ****************************************************************** 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (0, 1) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (1, 2) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (2, 3) is -109.099687575558 85s Stats: nIt(DAVIDSON) = 1 85s Energy at sites (3, 4) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (4, 5) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (5, 6) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (6, 7) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (7, 8) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (8, 9) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (9, 10) is -109.099687575558 86s ****************************************************************** 86s *** Information on right sweep 0 of instruction 0: 86s *** Elapsed wall time = 0.216474 seconds 86s *** |--> S.join = 0.001283 seconds 86s *** |--> S.solve = 0.123836 seconds 86s *** |--> S.split = 0.004194 seconds 86s *** |--> Tensor update = 0.086981 seconds 86s *** |--> create = 0.014453 seconds 86s *** |--> destroy = 0.001137 seconds 86s *** |--> disk write = 0.010423 seconds 86s *** |--> disk read = 0.00639 seconds 86s *** |--> calc = 0.054563 seconds 86s *** Disk write bandwidth = 1818.86434532179 MB/s 86s *** Disk read bandwidth = 2966.36112792205 MB/s 86s *** Minimum energy = -109.099687575558 86s *** Maximum discarded weight = 0 86s *** Energy difference with respect to previous leftright sweep = 109.099687575558 86s ****************************************************************** 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (10, 11) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (9, 10) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (8, 9) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (7, 8) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (6, 7) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (5, 6) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (4, 5) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (3, 4) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (2, 3) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (1, 2) is -109.099687575558 86s ****************************************************************** 86s *** Information on left sweep 1 of instruction 0: 86s *** Elapsed wall time = 0.208238 seconds 86s *** |--> S.join = 0.001296 seconds 86s *** |--> S.solve = 0.123711 seconds 86s *** |--> S.split = 0.004194 seconds 86s *** |--> Tensor update = 0.078868 seconds 86s *** |--> create = 0.014497 seconds 86s *** |--> destroy = 0.001103 seconds 86s *** |--> disk write = 0.010266 seconds 86s *** |--> disk read = 0.006135 seconds 86s *** |--> calc = 0.0468460000000001 seconds 86s *** Disk write bandwidth = 1846.39076635709 MB/s 86s *** Disk read bandwidth = 3090.14230990857 MB/s 86s *** Minimum energy = -109.099687575558 86s *** Maximum discarded weight = 0 86s ****************************************************************** 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (0, 1) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (1, 2) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (2, 3) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (3, 4) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (4, 5) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (5, 6) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (6, 7) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (7, 8) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (8, 9) is -109.099687575558 86s Stats: nIt(DAVIDSON) = 1 86s Energy at sites (9, 10) is -109.099687575558 86s ****************************************************************** 86s *** Information on right sweep 1 of instruction 0: 86s *** Elapsed wall time = 0.217195 seconds 86s *** |--> S.join = 0.001322 seconds 86s *** |--> S.solve = 0.124234 seconds 86s *** |--> S.split = 0.004291 seconds 86s *** |--> Tensor update = 0.08715 seconds 86s *** |--> create = 0.014441 seconds 86s *** |--> destroy = 0.001128 seconds 86s *** |--> disk write = 0.010352 seconds 86s *** |--> disk read = 0.006341 seconds 86s *** |--> calc = 0.054868 seconds 86s *** Disk write bandwidth = 1831.33916840118 MB/s 86s *** Disk read bandwidth = 2989.28364728306 MB/s 86s *** Minimum energy = -109.099687575558 86s *** Maximum discarded weight = 0 86s *** Energy difference with respect to previous leftright sweep = 0 86s ****************************************************************** 86s *** Information on completed instruction 0: 86s *** The reduced virtual dimension DSU(2) = 500 86s *** The total number of reduced MPS variables = 42088 86s *** Minimum energy encountered during all instructions = -109.099687575558 86s *** Minimum energy encountered during the last sweep = -109.099687575558 86s *** Maximum discarded weight during the last sweep = 0 86s ****************************************************************** 86s Stats: nIt(DAVIDSON) = 6 86s Energy at sites (10, 11) is -109.099687575559 86s Stats: nIt(DAVIDSON) = 8 86s Energy at sites (9, 10) is -109.099687575561 86s Stats: nIt(DAVIDSON) = 9 86s Energy at sites (8, 9) is -109.099687575563 86s Stats: nIt(DAVIDSON) = 12 86s Energy at sites (7, 8) is -109.099687575566 86s Stats: nIt(DAVIDSON) = 15 86s Energy at sites (6, 7) is -109.09968757557 87s Stats: nIt(DAVIDSON) = 14 87s Energy at sites (5, 6) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 8 87s Energy at sites (4, 5) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (3, 4) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (2, 3) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (1, 2) is -109.099687575573 87s ****************************************************************** 87s *** Information on left sweep 0 of instruction 1: 87s *** Elapsed wall time = 1.259138 seconds 87s *** |--> S.join = 0.001339 seconds 87s *** |--> S.solve = 1.173632 seconds 87s *** |--> S.split = 0.004062 seconds 87s *** |--> Tensor update = 0.079906 seconds 87s *** |--> create = 0.014588 seconds 87s *** |--> destroy = 0.00116 seconds 87s *** |--> disk write = 0.010691 seconds 87s *** |--> disk read = 0.006383 seconds 87s *** |--> calc = 0.047059 seconds 87s *** Disk write bandwidth = 1772.99107730071 MB/s 87s *** Disk read bandwidth = 2970.08038090068 MB/s 87s *** Minimum energy = -109.099687575573 87s *** Maximum discarded weight = 0 87s ****************************************************************** 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (0, 1) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (1, 2) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (2, 3) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (3, 4) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (4, 5) is -109.099687575573 87s Stats: nIt(DAVIDSON) = 1 87s Energy at sites (5, 6) is -109.099687575573 88s Stats: nIt(DAVIDSON) = 1 88s Energy at sites (6, 7) is -109.099687575573 88s Stats: nIt(DAVIDSON) = 1 88s Energy at sites (7, 8) is -109.099687575573 88s Stats: nIt(DAVIDSON) = 1 88s Energy at sites (8, 9) is -109.099687575573 88s Stats: nIt(DAVIDSON) = 1 88s Energy at sites (9, 10) is -109.099687575573 88s ****************************************************************** 88s *** Information on right sweep 0 of instruction 1: 88s *** Elapsed wall time = 0.216728 seconds 88s *** |--> S.join = 0.001341 seconds 88s *** |--> S.solve = 0.123797 seconds 88s *** |--> S.split = 0.004093 seconds 88s *** |--> Tensor update = 0.087311 seconds 88s *** |--> create = 0.014533 seconds 88s *** |--> destroy = 0.001106 seconds 88s *** |--> disk write = 0.010474 seconds 88s *** |--> disk read = 0.006402 seconds 88s *** |--> calc = 0.054778 seconds 88s *** Disk write bandwidth = 1810.00793119048 MB/s 88s *** Disk read bandwidth = 2960.80093836643 MB/s 88s *** Minimum energy = -109.099687575573 88s *** Maximum discarded weight = 0 88s *** Energy difference with respect to previous leftright sweep = 1.48503431773861e-11 88s ****************************************************************** 88s *** Information on completed instruction 1: 88s *** The reduced virtual dimension DSU(2) = 1000 88s *** The total number of reduced MPS variables = 42088 88s *** Minimum energy encountered during all instructions = -109.099687575573 88s *** Minimum energy encountered during the last sweep = -109.099687575573 88s *** Maximum discarded weight during the last sweep = 0 88s ****************************************************************** 88s ******************************************** 88s *** 2-RDM and Correlations calculation *** 88s ******************************************** 88s N(N-1) = 90 88s Double trace of DMRG 2-RDM = 90.0000000000001 88s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 88s NOON of irrep Ag = [ 1.99138016939318 , 1.97745435178414 , 0.00881882832701987 , 0.00388042269324315 ]. 88s NOON of irrep B2g = [ 0.0590230249084918 ]. 88s NOON of irrep B3g = [ 0.0590230249084888 ]. 88s NOON of irrep B1u = [ 1.97882815432518 , 0.0197796460314549 , 0.0061629073420464 , 0.000472709373601395 ]. 88s NOON of irrep B2u = [ 1.94758838045658 ]. 88s NOON of irrep B3u = [ 1.94758838045658 ]. 88s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928046788 , 1.34276475236678 , 0.843681999450152 , 1.11065680508667 , 0.219549550730802 , 0.219549550730797 , 0.651846653710656 , 1.11454423407953 , 1.38528984303566 , 0.840595716060127 , 0.205893588663587 , 0.205893588663593 ]. 88s Idistance(0) = 8.15621982461704 88s Idistance(1) = 11.0509321252866 88s Idistance(2) = 19.6710346015416 88s *************************************************** 88s *** Timing information 2-RDM and Correlations *** 88s *************************************************** 88s *** Elapsed wall time = 0.252406 seconds 88s *** |--> MPS gauge change = 0.001809 seconds 88s *** |--> Diagram calc = 0.059298 seconds 88s *** |--> Tensor update = 0.190686 seconds 88s *** |--> create = 0.031471 seconds 88s *** |--> destroy = 0.002414 seconds 88s *** |--> disk write = 0.021656 seconds 88s *** |--> disk read = 0.013401 seconds 88s *** |--> calc = 0.121677 seconds 88s *** Disk write bandwidth = 1751.79931392606 MB/s 88s *** Disk read bandwidth = 2830.90559975993 MB/s 88s *************************************************** 88s Info on DMRG::operators rm call to system: 0 88s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383165 88s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 26 Davidson iterations. 88s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996936124 88s EdmistonRuedenberg::Optimize : Cost function at start = 6.89967014402207 88s Cost function at stop = 7.43226221253459 88s Gradient norm = 2.76346584839098e-09 after 7 iterations. 88s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.36429969220093 88s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659837927 88s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 88s 88s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 88s Copyright (C) 2013-2021 Sebastian Wouters 88s 88s This program is free software; you can redistribute it and/or modify 88s it under the terms of the GNU General Public License as published by 88s the Free Software Foundation; either version 2 of the License, or 88s (at your option) any later version. 88s 88s This program is distributed in the hope that it will be useful, 88s but WITHOUT ANY WARRANTY; without even the implied warranty of 88s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 88s GNU General Public License for more details. 88s 88s You should have received a copy of the GNU General Public License along 88s with this program; if not, write to the Free Software Foundation, Inc., 88s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 88s 88s Stats: nIt(DAVIDSON) = 7 88s Energy at sites (10, 11) is -102.593285086652 88s Stats: nIt(DAVIDSON) = 23 88s Energy at sites (9, 10) is -103.158818316787 88s Stats: nIt(DAVIDSON) = 29 88s Energy at sites (8, 9) is -104.17402629779 88s Stats: nIt(DAVIDSON) = 17 88s Energy at sites (7, 8) is -105.120929346721 88s Stats: nIt(DAVIDSON) = 26 88s Energy at sites (6, 7) is -107.860999818392 90s Stats: nIt(DAVIDSON) = 31 90s Energy at sites (5, 6) is -109.143302662502 90s Stats: nIt(DAVIDSON) = 9 90s Energy at sites (4, 5) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (3, 4) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (2, 3) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (1, 2) is -109.14331245271 90s ****************************************************************** 90s *** Information on left sweep 0 of instruction 0: 90s *** Elapsed wall time = 2.2721 seconds 90s *** |--> S.join = 0.001303 seconds 90s *** |--> S.solve = 2.186157 seconds 90s *** |--> S.split = 0.004393 seconds 90s *** |--> Tensor update = 0.080029 seconds 90s *** |--> create = 0.014597 seconds 90s *** |--> destroy = 0.001254 seconds 90s *** |--> disk write = 0.0109 seconds 90s *** |--> disk read = 0.006311 seconds 90s *** |--> calc = 0.046948 seconds 90s *** Disk write bandwidth = 1738.99519334146 MB/s 90s *** Disk read bandwidth = 3003.96499307385 MB/s 90s *** Minimum energy = -109.14331245271 90s *** Maximum discarded weight = 0 90s ****************************************************************** 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (0, 1) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (1, 2) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (2, 3) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (3, 4) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (4, 5) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (5, 6) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (6, 7) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (7, 8) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (8, 9) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (9, 10) is -109.14331245271 90s ****************************************************************** 90s *** Information on right sweep 0 of instruction 0: 90s *** Elapsed wall time = 0.217334 seconds 90s *** |--> S.join = 0.001332 seconds 90s *** |--> S.solve = 0.123904 seconds 90s *** |--> S.split = 0.004194 seconds 90s *** |--> Tensor update = 0.087721 seconds 90s *** |--> create = 0.01454 seconds 90s *** |--> destroy = 0.001229 seconds 90s *** |--> disk write = 0.010731 seconds 90s *** |--> disk read = 0.006391 seconds 90s *** |--> calc = 0.054816 seconds 90s *** Disk write bandwidth = 1766.65949783702 MB/s 90s *** Disk read bandwidth = 2965.89698128961 MB/s 90s *** Minimum energy = -109.14331245271 90s *** Maximum discarded weight = 0 90s *** Energy difference with respect to previous leftright sweep = 109.14331245271 90s ****************************************************************** 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (10, 11) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (9, 10) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (8, 9) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (7, 8) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (6, 7) is -109.14331245271 90s Stats: nIt(DAVIDSON) = 1 90s Energy at sites (5, 6) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (4, 5) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (3, 4) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (2, 3) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (1, 2) is -109.14331245271 91s ****************************************************************** 91s *** Information on left sweep 1 of instruction 0: 91s *** Elapsed wall time = 0.208759 seconds 91s *** |--> S.join = 0.001311 seconds 91s *** |--> S.solve = 0.123612 seconds 91s *** |--> S.split = 0.004166 seconds 91s *** |--> Tensor update = 0.079514 seconds 91s *** |--> create = 0.014659 seconds 91s *** |--> destroy = 0.001173 seconds 91s *** |--> disk write = 0.010604 seconds 91s *** |--> disk read = 0.006307 seconds 91s *** |--> calc = 0.046756 seconds 91s *** Disk write bandwidth = 1787.53749598471 MB/s 91s *** Disk read bandwidth = 3005.87015558729 MB/s 91s *** Minimum energy = -109.14331245271 91s *** Maximum discarded weight = 0 91s ****************************************************************** 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (0, 1) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (1, 2) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (2, 3) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (3, 4) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (4, 5) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (5, 6) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (6, 7) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (7, 8) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (8, 9) is -109.14331245271 91s Stats: nIt(DAVIDSON) = 1 91s Energy at sites (9, 10) is -109.14331245271 91s ****************************************************************** 91s *** Information on right sweep 1 of instruction 0: 91s *** Elapsed wall time = 0.216893 seconds 91s *** |--> S.join = 0.001286 seconds 91s *** |--> S.solve = 0.123817 seconds 91s *** |--> S.split = 0.004206 seconds 91s *** |--> Tensor update = 0.087388 seconds 91s *** |--> create = 0.014577 seconds 91s *** |--> destroy = 0.001154 seconds 91s *** |--> disk write = 0.010563 seconds 91s *** |--> disk read = 0.006366 seconds 91s *** |--> calc = 0.054707 seconds 91s *** Disk write bandwidth = 1794.75746201733 MB/s 91s *** Disk read bandwidth = 2977.5443932488 MB/s 91s *** Minimum energy = -109.14331245271 91s *** Maximum discarded weight = 0 91s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 91s ****************************************************************** 91s *** Information on completed instruction 0: 91s *** The reduced virtual dimension DSU(2) = 500 91s *** The total number of reduced MPS variables = 42088 91s *** Minimum energy encountered during all instructions = -109.14331245271 91s *** Minimum energy encountered during the last sweep = -109.14331245271 91s *** Maximum discarded weight during the last sweep = 0 91s ****************************************************************** 91s Stats: nIt(DAVIDSON) = 6 91s Energy at sites (10, 11) is -109.143312452712 91s Stats: nIt(DAVIDSON) = 8 91s Energy at sites (9, 10) is -109.143312452715 91s Stats: nIt(DAVIDSON) = 8 91s Energy at sites (8, 9) is -109.143312452715 91s Stats: nIt(DAVIDSON) = 11 91s Energy at sites (7, 8) is -109.14331245272 91s Stats: nIt(DAVIDSON) = 15 91s Energy at sites (6, 7) is -109.143312452723 92s Stats: nIt(DAVIDSON) = 15 92s Energy at sites (5, 6) is -109.143312452728 92s Stats: nIt(DAVIDSON) = 9 92s Energy at sites (4, 5) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (3, 4) is -109.143312452728 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (2, 3) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (1, 2) is -109.143312452727 92s ****************************************************************** 92s *** Information on left sweep 0 of instruction 1: 92s *** Elapsed wall time = 1.341106 seconds 92s *** |--> S.join = 0.001313 seconds 92s *** |--> S.solve = 1.255217 seconds 92s *** |--> S.split = 0.004286 seconds 92s *** |--> Tensor update = 0.0800920000000001 seconds 92s *** |--> create = 0.014492 seconds 92s *** |--> destroy = 0.001225 seconds 92s *** |--> disk write = 0.010641 seconds 92s *** |--> disk read = 0.006479 seconds 92s *** |--> calc = 0.047239 seconds 92s *** Disk write bandwidth = 1781.32201930475 MB/s 92s *** Disk read bandwidth = 2926.07239871725 MB/s 92s *** Minimum energy = -109.143312452728 92s *** Maximum discarded weight = 0 92s ****************************************************************** 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (0, 1) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (1, 2) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (2, 3) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (3, 4) is -109.143312452728 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (4, 5) is -109.143312452728 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (5, 6) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (6, 7) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (7, 8) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (8, 9) is -109.143312452727 92s Stats: nIt(DAVIDSON) = 1 92s Energy at sites (9, 10) is -109.143312452727 92s ****************************************************************** 92s *** Information on right sweep 0 of instruction 1: 92s *** Elapsed wall time = 0.216488 seconds 92s *** |--> S.join = 0.001324 seconds 92s *** |--> S.solve = 0.123558 seconds 92s *** |--> S.split = 0.004173 seconds 92s *** |--> Tensor update = 0.087252 seconds 92s *** |--> create = 0.014491 seconds 92s *** |--> destroy = 0.001263 seconds 92s *** |--> disk write = 0.010374 seconds 92s *** |--> disk read = 0.006435 seconds 92s *** |--> calc = 0.054672 seconds 92s *** Disk write bandwidth = 1827.45547245894 MB/s 92s *** Disk read bandwidth = 2945.6173438107 MB/s 92s *** Minimum energy = -109.143312452728 92s *** Maximum discarded weight = 0 92s *** Energy difference with respect to previous leftright sweep = 1.71951342053944e-11 92s ****************************************************************** 92s *** Information on completed instruction 1: 92s *** The reduced virtual dimension DSU(2) = 1000 92s *** The total number of reduced MPS variables = 42088 92s *** Minimum energy encountered during all instructions = -109.143312452728 92s *** Minimum energy encountered during the last sweep = -109.143312452728 92s *** Maximum discarded weight during the last sweep = 0 92s ****************************************************************** 92s ******************************************** 92s *** 2-RDM and Correlations calculation *** 92s ******************************************** 93s N(N-1) = 90 93s Double trace of DMRG 2-RDM = 90 93s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 93s NOON of irrep Ag = [ 1.98934081800608 , 1.97543589340294 , 0.00997224133127099 , 0.00429459168754768 ]. 93s NOON of irrep B2g = [ 0.0716418903087931 ]. 93s NOON of irrep B3g = [ 0.0716418903088082 ]. 93s NOON of irrep B1u = [ 1.97776037620455 , 0.0224295801809326 , 0.00741953549906697 , 0.000592114463039135 ]. 93s NOON of irrep B2u = [ 1.93473553430348 ]. 93s NOON of irrep B3u = [ 1.93473553430349 ]. 93s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573676 , 1.35495486999369 , 1.17745864479835 , 0.911363901454417 , 0.255601236521389 , 0.255601236521413 , 0.689762988331809 , 1.38170397615832 , 1.13226799975082 , 0.693543033329134 , 0.243176982772436 , 0.243176982772412 ]. 93s Idistance(0) = 8.76697176584278 93s Idistance(1) = 11.5943906968209 93s Idistance(2) = 19.9296490459468 93s *************************************************** 93s *** Timing information 2-RDM and Correlations *** 93s *************************************************** 93s *** Elapsed wall time = 0.253348 seconds 93s *** |--> MPS gauge change = 0.001806 seconds 93s *** |--> Diagram calc = 0.059684 seconds 93s *** |--> Tensor update = 0.191149 seconds 93s *** |--> create = 0.03186 seconds 93s *** |--> destroy = 0.002342 seconds 93s *** |--> disk write = 0.021983 seconds 93s *** |--> disk read = 0.013215 seconds 93s *** |--> calc = 0.121675 seconds 93s *** Disk write bandwidth = 1725.74107002606 MB/s 93s *** Disk read bandwidth = 2870.75035508005 MB/s 93s *************************************************** 93s Info on DMRG::operators rm call to system: 0 93s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626291036 93s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 93s DMRGSCF::augmentedHessianNR : Norm of the update = 0.59098694731572 93s EdmistonRuedenberg::Optimize : Cost function at start = 6.9716556270903 93s Cost function at stop = 7.72294718492599 93s Gradient norm = 1.16691716298034e-15 after 11 iterations. 93s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.495585720183894 93s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558185725 93s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 93s 93s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 93s Copyright (C) 2013-2021 Sebastian Wouters 93s 93s This program is free software; you can redistribute it and/or modify 93s it under the terms of the GNU General Public License as published by 93s the Free Software Foundation; either version 2 of the License, or 93s (at your option) any later version. 93s 93s This program is distributed in the hope that it will be useful, 93s but WITHOUT ANY WARRANTY; without even the implied warranty of 93s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 93s GNU General Public License for more details. 93s 93s You should have received a copy of the GNU General Public License along 93s with this program; if not, write to the Free Software Foundation, Inc., 93s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 93s 93s Stats: nIt(DAVIDSON) = 8 93s Energy at sites (10, 11) is -102.239289507798 93s Stats: nIt(DAVIDSON) = 14 93s Energy at sites (9, 10) is -103.015268120965 93s Stats: nIt(DAVIDSON) = 16 93s Energy at sites (8, 9) is -103.716094247767 93s Stats: nIt(DAVIDSON) = 21 93s Energy at sites (7, 8) is -105.018496728718 93s Stats: nIt(DAVIDSON) = 28 93s Energy at sites (6, 7) is -107.671611083214 95s Stats: nIt(DAVIDSON) = 32 95s Energy at sites (5, 6) is -109.149371550698 95s Stats: nIt(DAVIDSON) = 9 95s Energy at sites (4, 5) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (3, 4) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (2, 3) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (1, 2) is -109.149378607073 95s ****************************************************************** 95s *** Information on left sweep 0 of instruction 0: 95s *** Elapsed wall time = 2.344769 seconds 95s *** |--> S.join = 0.001306 seconds 95s *** |--> S.solve = 2.25834 seconds 95s *** |--> S.split = 0.004314 seconds 95s *** |--> Tensor update = 0.080538 seconds 95s *** |--> create = 0.014521 seconds 95s *** |--> destroy = 0.001313 seconds 95s *** |--> disk write = 0.011042 seconds 95s *** |--> disk read = 0.006314 seconds 95s *** |--> calc = 0.047335 seconds 95s *** Disk write bandwidth = 1716.63173405378 MB/s 95s *** Disk read bandwidth = 3002.53770530394 MB/s 95s *** Minimum energy = -109.149378607073 95s *** Maximum discarded weight = 0 95s ****************************************************************** 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (0, 1) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (1, 2) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (2, 3) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (3, 4) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (4, 5) is -109.149378607074 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (5, 6) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (6, 7) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (7, 8) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (8, 9) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (9, 10) is -109.149378607073 95s ****************************************************************** 95s *** Information on right sweep 0 of instruction 0: 95s *** Elapsed wall time = 0.218092 seconds 95s *** |--> S.join = 0.001408 seconds 95s *** |--> S.solve = 0.124106 seconds 95s *** |--> S.split = 0.004135 seconds 95s *** |--> Tensor update = 0.088119 seconds 95s *** |--> create = 0.014639 seconds 95s *** |--> destroy = 0.001306 seconds 95s *** |--> disk write = 0.01076 seconds 95s *** |--> disk read = 0.006449 seconds 95s *** |--> calc = 0.054946 seconds 95s *** Disk write bandwidth = 1761.89805495251 MB/s 95s *** Disk read bandwidth = 2939.22276436996 MB/s 95s *** Minimum energy = -109.149378607074 95s *** Maximum discarded weight = 0 95s *** Energy difference with respect to previous leftright sweep = 109.149378607073 95s ****************************************************************** 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (10, 11) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (9, 10) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (8, 9) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (7, 8) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (6, 7) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (5, 6) is -109.149378607074 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (4, 5) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (3, 4) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (2, 3) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (1, 2) is -109.149378607073 95s ****************************************************************** 95s *** Information on left sweep 1 of instruction 0: 95s *** Elapsed wall time = 0.210162 seconds 95s *** |--> S.join = 0.001314 seconds 95s *** |--> S.solve = 0.124137 seconds 95s *** |--> S.split = 0.004106 seconds 95s *** |--> Tensor update = 0.080314 seconds 95s *** |--> create = 0.014667 seconds 95s *** |--> destroy = 0.00136 seconds 95s *** |--> disk write = 0.010785 seconds 95s *** |--> disk read = 0.0062 seconds 95s *** |--> calc = 0.047287 seconds 95s *** Disk write bandwidth = 1757.53802572294 MB/s 95s *** Disk read bandwidth = 3057.74565665953 MB/s 95s *** Minimum energy = -109.149378607074 95s *** Maximum discarded weight = 0 95s ****************************************************************** 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (0, 1) is -109.149378607073 95s Stats: nIt(DAVIDSON) = 1 95s Energy at sites (1, 2) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (2, 3) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (3, 4) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (4, 5) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (5, 6) is -109.149378607074 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (6, 7) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (7, 8) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (8, 9) is -109.149378607073 96s Stats: nIt(DAVIDSON) = 1 96s Energy at sites (9, 10) is -109.149378607073 96s ****************************************************************** 96s *** Information on right sweep 1 of instruction 0: 96s *** Elapsed wall time = 0.218599 seconds 96s *** |--> S.join = 0.001357 seconds 96s *** |--> S.solve = 0.124308 seconds 96s *** |--> S.split = 0.004146 seconds 96s *** |--> Tensor update = 0.088466 seconds 96s *** |--> create = 0.014767 seconds 96s *** |--> destroy = 0.001351 seconds 96s *** |--> disk write = 0.010752 seconds 96s *** |--> disk read = 0.006572 seconds 96s *** |--> calc = 0.055009 seconds 96s *** Disk write bandwidth = 1763.20899100531 MB/s 96s *** Disk read bandwidth = 2884.2129652194 MB/s 96s *** Minimum energy = -109.149378607074 96s *** Maximum discarded weight = 0 96s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 96s ****************************************************************** 96s *** Information on completed instruction 0: 96s *** The reduced virtual dimension DSU(2) = 500 96s *** The total number of reduced MPS variables = 42088 96s *** Minimum energy encountered during all instructions = -109.149378607074 96s *** Minimum energy encountered during the last sweep = -109.149378607074 96s *** Maximum discarded weight during the last sweep = 0 96s ****************************************************************** 96s Stats: nIt(DAVIDSON) = 6 96s Energy at sites (10, 11) is -109.149378607074 96s Stats: nIt(DAVIDSON) = 8 96s Energy at sites (9, 10) is -109.149378607077 96s Stats: nIt(DAVIDSON) = 8 96s Energy at sites (8, 9) is -109.149378607077 96s Stats: nIt(DAVIDSON) = 12 96s Energy at sites (7, 8) is -109.149378607078 96s Stats: nIt(DAVIDSON) = 15 96s Energy at sites (6, 7) is -109.14937860708 97s Stats: nIt(DAVIDSON) = 14 97s Energy at sites (5, 6) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 8 97s Energy at sites (4, 5) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (3, 4) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (2, 3) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (1, 2) is -109.149378607082 97s ****************************************************************** 97s *** Information on left sweep 0 of instruction 1: 97s *** Elapsed wall time = 1.262441 seconds 97s *** |--> S.join = 0.001303 seconds 97s *** |--> S.solve = 1.175824 seconds 97s *** |--> S.split = 0.004185 seconds 97s *** |--> Tensor update = 0.080786 seconds 97s *** |--> create = 0.014528 seconds 97s *** |--> destroy = 0.001316 seconds 97s *** |--> disk write = 0.010913 seconds 97s *** |--> disk read = 0.006461 seconds 97s *** |--> calc = 0.047548 seconds 97s *** Disk write bandwidth = 1736.92363304516 MB/s 97s *** Disk read bandwidth = 2934.22427972281 MB/s 97s *** Minimum energy = -109.149378607082 97s *** Maximum discarded weight = 0 97s ****************************************************************** 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (0, 1) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (1, 2) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (2, 3) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (3, 4) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (4, 5) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (5, 6) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (6, 7) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (7, 8) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (8, 9) is -109.149378607082 97s Stats: nIt(DAVIDSON) = 1 97s Energy at sites (9, 10) is -109.149378607082 97s ****************************************************************** 97s *** Information on right sweep 0 of instruction 1: 97s *** Elapsed wall time = 0.218745 seconds 97s *** |--> S.join = 0.001347 seconds 97s *** |--> S.solve = 0.124541 seconds 97s *** |--> S.split = 0.004144 seconds 97s *** |--> Tensor update = 0.08837 seconds 97s *** |--> create = 0.01457 seconds 97s *** |--> destroy = 0.001341 seconds 97s *** |--> disk write = 0.010815 seconds 97s *** |--> disk read = 0.006582 seconds 97s *** |--> calc = 0.055045 seconds 97s *** Disk write bandwidth = 1752.93787066935 MB/s 97s *** Disk read bandwidth = 2879.83099474656 MB/s 97s *** Minimum energy = -109.149378607082 97s *** Maximum discarded weight = 0 97s *** Energy difference with respect to previous leftright sweep = 8.68283223098842e-12 97s ****************************************************************** 97s *** Information on completed instruction 1: 97s *** The reduced virtual dimension DSU(2) = 1000 97s *** The total number of reduced MPS variables = 42088 97s *** Minimum energy encountered during all instructions = -109.149378607082 97s *** Minimum energy encountered during the last sweep = -109.149378607082 97s *** Maximum discarded weight during the last sweep = 0 97s ****************************************************************** 97s ******************************************** 97s *** 2-RDM and Correlations calculation *** 97s ******************************************** 97s N(N-1) = 90 97s Double trace of DMRG 2-RDM = 90 97s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 97s NOON of irrep Ag = [ 1.98861892590063 , 1.97502820964002 , 0.00988280515736924 , 0.00514180126106888 ]. 97s NOON of irrep B2g = [ 0.0701062703844081 ]. 97s NOON of irrep B3g = [ 0.0701062703873254 ]. 97s NOON of irrep B1u = [ 1.97758596088619 , 0.0231015581164282 , 0.00746073420881692 , 0.0015878226813442 ]. 97s NOON of irrep B2u = [ 1.93568982068734 ]. 97s NOON of irrep B3u = [ 1.93568982068907 ]. 97s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974548646 , 1.37140388854014 , 1.28223534089048 , 1.01810798404377 , 0.252505064486245 , 0.252505064493562 , 0.427093499409788 , 1.38495216266804 , 0.87266719352721 , 1.18520320733353 , 0.241122234991931 , 0.241122234986809 ]. 97s Idistance(0) = 8.80571697755047 97s Idistance(1) = 12.2942606126345 97s Idistance(2) = 21.9344562357063 97s *************************************************** 97s *** Timing information 2-RDM and Correlations *** 97s *************************************************** 97s *** Elapsed wall time = 0.256217 seconds 97s *** |--> MPS gauge change = 0.00178 seconds 97s *** |--> Diagram calc = 0.05951 seconds 97s *** |--> Tensor update = 0.194057 seconds 97s *** |--> create = 0.031718 seconds 97s *** |--> destroy = 0.002832 seconds 97s *** |--> disk write = 0.02246 seconds 97s *** |--> disk read = 0.014235 seconds 97s *** |--> calc = 0.122737 seconds 97s *** Disk write bandwidth = 1689.09020224322 MB/s 97s *** Disk read bandwidth = 2665.04853827768 MB/s 97s *************************************************** 97s Info on DMRG::operators rm call to system: 0 97s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590865002 97s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 97s DMRGSCF::augmentedHessianNR : Norm of the update = 0.3763238319685 97s EdmistonRuedenberg::Optimize : Cost function at start = 7.24895777012211 97s Cost function at stop = 7.87707191101486 97s Gradient norm = 7.70208829817164e-09 after 8 iterations. 97s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.620978184350691 97s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.568582684532338 97s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 97s 97s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 97s Copyright (C) 2013-2021 Sebastian Wouters 97s 97s This program is free software; you can redistribute it and/or modify 97s it under the terms of the GNU General Public License as published by 97s the Free Software Foundation; either version 2 of the License, or 97s (at your option) any later version. 97s 97s This program is distributed in the hope that it will be useful, 97s but WITHOUT ANY WARRANTY; without even the implied warranty of 97s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 97s GNU General Public License for more details. 97s 97s You should have received a copy of the GNU General Public License along 97s with this program; if not, write to the Free Software Foundation, Inc., 97s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 97s 98s Stats: nIt(DAVIDSON) = 8 98s Energy at sites (10, 11) is -101.972358062027 98s Stats: nIt(DAVIDSON) = 14 98s Energy at sites (9, 10) is -102.306996550943 98s Stats: nIt(DAVIDSON) = 20 98s Energy at sites (8, 9) is -103.328941439302 98s Stats: nIt(DAVIDSON) = 18 98s Energy at sites (7, 8) is -105.494936218254 98s Stats: nIt(DAVIDSON) = 37 98s Energy at sites (6, 7) is -107.244987082558 100s Stats: nIt(DAVIDSON) = 38 100s Energy at sites (5, 6) is -109.150907129842 100s Stats: nIt(DAVIDSON) = 10 100s Energy at sites (4, 5) is -109.150914172579 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (3, 4) is -109.150914172579 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (2, 3) is -109.150914172578 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (1, 2) is -109.150914172578 100s ****************************************************************** 100s *** Information on left sweep 0 of instruction 0: 100s *** Elapsed wall time = 2.785683 seconds 100s *** |--> S.join = 0.001314 seconds 100s *** |--> S.solve = 2.698742 seconds 100s *** |--> S.split = 0.004332 seconds 100s *** |--> Tensor update = 0.080959 seconds 100s *** |--> create = 0.014604 seconds 100s *** |--> destroy = 0.001364 seconds 100s *** |--> disk write = 0.011187 seconds 100s *** |--> disk read = 0.006334 seconds 100s *** |--> calc = 0.047458 seconds 100s *** Disk write bandwidth = 1694.38165794421 MB/s 100s *** Disk read bandwidth = 2993.05700525562 MB/s 100s *** Minimum energy = -109.150914172579 100s *** Maximum discarded weight = 0 100s ****************************************************************** 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (0, 1) is -109.150914172579 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (1, 2) is -109.150914172579 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (2, 3) is -109.150914172578 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (3, 4) is -109.150914172579 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (4, 5) is -109.150914172578 100s Stats: nIt(DAVIDSON) = 1 100s Energy at sites (5, 6) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (6, 7) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (7, 8) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (8, 9) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (9, 10) is -109.150914172578 101s ****************************************************************** 101s *** Information on right sweep 0 of instruction 0: 101s *** Elapsed wall time = 0.217892 seconds 101s *** |--> S.join = 0.0013 seconds 101s *** |--> S.solve = 0.12395 seconds 101s *** |--> S.split = 0.004138 seconds 101s *** |--> Tensor update = 0.088175 seconds 101s *** |--> create = 0.014665 seconds 101s *** |--> destroy = 0.001293 seconds 101s *** |--> disk write = 0.010689 seconds 101s *** |--> disk read = 0.006533 seconds 101s *** |--> calc = 0.054979 seconds 101s *** Disk write bandwidth = 1773.60118545131 MB/s 101s *** Disk read bandwidth = 2901.43082923953 MB/s 101s *** Minimum energy = -109.150914172579 101s *** Maximum discarded weight = 0 101s *** Energy difference with respect to previous leftright sweep = 109.150914172578 101s ****************************************************************** 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (10, 11) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (9, 10) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (8, 9) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (7, 8) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (6, 7) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (5, 6) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (4, 5) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (3, 4) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (2, 3) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (1, 2) is -109.150914172578 101s ****************************************************************** 101s *** Information on left sweep 1 of instruction 0: 101s *** Elapsed wall time = 0.210025 seconds 101s *** |--> S.join = 0.001301 seconds 101s *** |--> S.solve = 0.12422 seconds 101s *** |--> S.split = 0.004187 seconds 101s *** |--> Tensor update = 0.07996 seconds 101s *** |--> create = 0.014699 seconds 101s *** |--> destroy = 0.001308 seconds 101s *** |--> disk write = 0.0107 seconds 101s *** |--> disk read = 0.006205 seconds 101s *** |--> calc = 0.04703 seconds 101s *** Disk write bandwidth = 1771.49977639457 MB/s 101s *** Disk read bandwidth = 3055.28171978873 MB/s 101s *** Minimum energy = -109.150914172579 101s *** Maximum discarded weight = 0 101s ****************************************************************** 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (0, 1) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (1, 2) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (2, 3) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (3, 4) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (4, 5) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (5, 6) is -109.150914172579 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (6, 7) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (7, 8) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (8, 9) is -109.150914172578 101s Stats: nIt(DAVIDSON) = 1 101s Energy at sites (9, 10) is -109.150914172578 101s ****************************************************************** 101s *** Information on right sweep 1 of instruction 0: 101s *** Elapsed wall time = 0.217576 seconds 101s *** |--> S.join = 0.001276 seconds 101s *** |--> S.solve = 0.123751 seconds 101s *** |--> S.split = 0.004107 seconds 101s *** |--> Tensor update = 0.088125 seconds 101s *** |--> create = 0.014711 seconds 101s *** |--> destroy = 0.001235 seconds 101s *** |--> disk write = 0.010795 seconds 101s *** |--> disk read = 0.006412 seconds 101s *** |--> calc = 0.054959 seconds 101s *** Disk write bandwidth = 1756.18555546911 MB/s 101s *** Disk read bandwidth = 2956.183344888 MB/s 101s *** Minimum energy = -109.150914172579 101s *** Maximum discarded weight = 0 101s *** Energy difference with respect to previous leftright sweep = 0 101s ****************************************************************** 101s *** Information on completed instruction 0: 101s *** The reduced virtual dimension DSU(2) = 500 101s *** The total number of reduced MPS variables = 42088 101s *** Minimum energy encountered during all instructions = -109.150914172579 101s *** Minimum energy encountered during the last sweep = -109.150914172579 101s *** Maximum discarded weight during the last sweep = 0 101s ****************************************************************** 101s Stats: nIt(DAVIDSON) = 6 101s Energy at sites (10, 11) is -109.150914172582 101s Stats: nIt(DAVIDSON) = 9 101s Energy at sites (9, 10) is -109.150914172592 101s Stats: nIt(DAVIDSON) = 9 101s Energy at sites (8, 9) is -109.150914172592 101s Stats: nIt(DAVIDSON) = 10 101s Energy at sites (7, 8) is -109.150914172594 101s Stats: nIt(DAVIDSON) = 14 101s Energy at sites (6, 7) is -109.150914172597 102s Stats: nIt(DAVIDSON) = 15 102s Energy at sites (5, 6) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 9 102s Energy at sites (4, 5) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (3, 4) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (2, 3) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (1, 2) is -109.150914172603 102s ****************************************************************** 102s *** Information on left sweep 0 of instruction 1: 102s *** Elapsed wall time = 1.330287 seconds 102s *** |--> S.join = 0.001319 seconds 102s *** |--> S.solve = 1.243327 seconds 102s *** |--> S.split = 0.004226 seconds 102s *** |--> Tensor update = 0.081048 seconds 102s *** |--> create = 0.014658 seconds 102s *** |--> destroy = 0.00139 seconds 102s *** |--> disk write = 0.010967 seconds 102s *** |--> disk read = 0.006634 seconds 102s *** |--> calc = 0.04738 seconds 102s *** Disk write bandwidth = 1728.37125990899 MB/s 102s *** Disk read bandwidth = 2857.70622117713 MB/s 102s *** Minimum energy = -109.150914172603 102s *** Maximum discarded weight = 0 102s ****************************************************************** 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (0, 1) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (1, 2) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (2, 3) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (3, 4) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (4, 5) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (5, 6) is -109.150914172603 102s Stats: nIt(DAVIDSON) = 1 102s Energy at sites (6, 7) is -109.150914172603 103s Stats: nIt(DAVIDSON) = 1 103s Energy at sites (7, 8) is -109.150914172603 103s Stats: nIt(DAVIDSON) = 1 103s Energy at sites (8, 9) is -109.150914172603 103s Stats: nIt(DAVIDSON) = 1 103s Energy at sites (9, 10) is -109.150914172603 103s ****************************************************************** 103s *** Information on right sweep 0 of instruction 1: 103s *** Elapsed wall time = 0.21774 seconds 103s *** |--> S.join = 0.001341 seconds 103s *** |--> S.solve = 0.123818 seconds 103s *** |--> S.split = 0.004121 seconds 103s *** |--> Tensor update = 0.088139 seconds 103s *** |--> create = 0.014652 seconds 103s *** |--> destroy = 0.001282 seconds 103s *** |--> disk write = 0.010727 seconds 103s *** |--> disk read = 0.006476 seconds 103s *** |--> calc = 0.054989 seconds 103s *** Disk write bandwidth = 1767.31826897446 MB/s 103s *** Disk read bandwidth = 2926.96843845304 MB/s 103s *** Minimum energy = -109.150914172603 103s *** Maximum discarded weight = 0 103s *** Energy difference with respect to previous leftright sweep = 2.46132003667299e-11 103s ****************************************************************** 103s *** Information on completed instruction 1: 103s *** The reduced virtual dimension DSU(2) = 1000 103s *** The total number of reduced MPS variables = 42088 103s *** Minimum energy encountered during all instructions = -109.150914172603 103s *** Minimum energy encountered during the last sweep = -109.150914172603 103s *** Maximum discarded weight during the last sweep = 0 103s ****************************************************************** 103s ******************************************** 103s *** 2-RDM and Correlations calculation *** 103s ******************************************** 103s N(N-1) = 90 103s Double trace of DMRG 2-RDM = 90.0000000000002 103s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 103s NOON of irrep Ag = [ 1.98864246342574 , 1.97519337912823 , 0.00985677964977322 , 0.00495862581961649 ]. 103s NOON of irrep B2g = [ 0.0698373260714668 ]. 103s NOON of irrep B3g = [ 0.0698373260726468 ]. 103s NOON of irrep B1u = [ 1.97763471147998 , 0.0232962910519734 , 0.00728450232984091 , 0.00165114695590997 ]. 103s NOON of irrep B2u = [ 1.93590372400692 ]. 103s NOON of irrep B3u = [ 1.93590372400794 ]. 103s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443567964 , 1.32233847811782 , 1.3774359663608 , 1.20957616955331 , 0.251680292826902 , 0.251680292830747 , 0.997129129750471 , 1.23868730566514 , 1.38041394406467 , 0.274752996430053 , 0.240397040766992 , 0.240397040763429 ]. 103s Idistance(0) = 8.87873562885439 103s Idistance(1) = 11.8185569956631 103s Idistance(2) = 20.4673314331355 103s *************************************************** 103s *** Timing information 2-RDM and Correlations *** 103s *************************************************** 103s *** Elapsed wall time = 0.254883 seconds 103s *** |--> MPS gauge change = 0.001754 seconds 103s *** |--> Diagram calc = 0.059219 seconds 103s *** |--> Tensor update = 0.193231 seconds 103s *** |--> create = 0.031921 seconds 103s *** |--> destroy = 0.002787 seconds 103s *** |--> disk write = 0.022255 seconds 103s *** |--> disk read = 0.014101 seconds 103s *** |--> calc = 0.122099 seconds 103s *** Disk write bandwidth = 1704.64910997002 MB/s 103s *** Disk read bandwidth = 2690.37415377511 MB/s 103s *************************************************** 103s Info on DMRG::operators rm call to system: 0 103s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925300658 103s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 103s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149153855 103s EdmistonRuedenberg::Optimize : Cost function at start = 7.29950445634028 103s Cost function at stop = 7.91403326247188 103s Gradient norm = 2.89301663991518e-10 after 9 iterations. 103s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.705088492767737 103s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480747675 103s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 103s 103s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 103s Copyright (C) 2013-2021 Sebastian Wouters 103s 103s This program is free software; you can redistribute it and/or modify 103s it under the terms of the GNU General Public License as published by 103s the Free Software Foundation; either version 2 of the License, or 103s (at your option) any later version. 103s 103s This program is distributed in the hope that it will be useful, 103s but WITHOUT ANY WARRANTY; without even the implied warranty of 103s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 103s GNU General Public License for more details. 103s 103s You should have received a copy of the GNU General Public License along 103s with this program; if not, write to the Free Software Foundation, Inc., 103s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 103s 103s Stats: nIt(DAVIDSON) = 8 103s Energy at sites (10, 11) is -101.529631123699 103s Stats: nIt(DAVIDSON) = 10 103s Energy at sites (9, 10) is -102.422606036429 103s Stats: nIt(DAVIDSON) = 16 103s Energy at sites (8, 9) is -103.491886741165 103s Stats: nIt(DAVIDSON) = 17 103s Energy at sites (7, 8) is -104.921163369877 103s Stats: nIt(DAVIDSON) = 31 103s Energy at sites (6, 7) is -107.32424546314 105s Stats: nIt(DAVIDSON) = 32 105s Energy at sites (5, 6) is -109.151022703668 105s Stats: nIt(DAVIDSON) = 10 105s Energy at sites (4, 5) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (3, 4) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (2, 3) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (1, 2) is -109.151034664737 105s ****************************************************************** 105s *** Information on left sweep 0 of instruction 0: 105s *** Elapsed wall time = 2.408426 seconds 105s *** |--> S.join = 0.00129 seconds 105s *** |--> S.solve = 2.321762 seconds 105s *** |--> S.split = 0.004254 seconds 105s *** |--> Tensor update = 0.080674 seconds 105s *** |--> create = 0.014608 seconds 105s *** |--> destroy = 0.001385 seconds 105s *** |--> disk write = 0.011043 seconds 105s *** |--> disk read = 0.006381 seconds 105s *** |--> calc = 0.04724 seconds 105s *** Disk write bandwidth = 1716.47628429067 MB/s 105s *** Disk read bandwidth = 2971.01129466997 MB/s 105s *** Minimum energy = -109.151034664737 105s *** Maximum discarded weight = 0 105s ****************************************************************** 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (0, 1) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (1, 2) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (2, 3) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (3, 4) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (4, 5) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (5, 6) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (6, 7) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (7, 8) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (8, 9) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (9, 10) is -109.151034664737 105s ****************************************************************** 105s *** Information on right sweep 0 of instruction 0: 105s *** Elapsed wall time = 0.217992 seconds 105s *** |--> S.join = 0.001285 seconds 105s *** |--> S.solve = 0.123915 seconds 105s *** |--> S.split = 0.004165 seconds 105s *** |--> Tensor update = 0.088287 seconds 105s *** |--> create = 0.014716 seconds 105s *** |--> destroy = 0.001312 seconds 105s *** |--> disk write = 0.010704 seconds 105s *** |--> disk read = 0.006489 seconds 105s *** |--> calc = 0.055047 seconds 105s *** Disk write bandwidth = 1771.11575778112 MB/s 105s *** Disk read bandwidth = 2921.10457812018 MB/s 105s *** Minimum energy = -109.151034664737 105s *** Maximum discarded weight = 0 105s *** Energy difference with respect to previous leftright sweep = 109.151034664737 105s ****************************************************************** 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (10, 11) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (9, 10) is -109.151034664737 105s Stats: nIt(DAVIDSON) = 1 105s Energy at sites (8, 9) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (7, 8) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (6, 7) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (5, 6) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (4, 5) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (3, 4) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (2, 3) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (1, 2) is -109.151034664737 106s ****************************************************************** 106s *** Information on left sweep 1 of instruction 0: 106s *** Elapsed wall time = 0.210011 seconds 106s *** |--> S.join = 0.00131 seconds 106s *** |--> S.solve = 0.123918 seconds 106s *** |--> S.split = 0.004153 seconds 106s *** |--> Tensor update = 0.080321 seconds 106s *** |--> create = 0.014702 seconds 106s *** |--> destroy = 0.001356 seconds 106s *** |--> disk write = 0.01081 seconds 106s *** |--> disk read = 0.0064 seconds 106s *** |--> calc = 0.047039 seconds 106s *** Disk write bandwidth = 1753.47341419259 MB/s 106s *** Disk read bandwidth = 2962.19110488892 MB/s 106s *** Minimum energy = -109.151034664737 106s *** Maximum discarded weight = 0 106s ****************************************************************** 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (0, 1) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (1, 2) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (2, 3) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (3, 4) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (4, 5) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (5, 6) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (6, 7) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (7, 8) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (8, 9) is -109.151034664737 106s Stats: nIt(DAVIDSON) = 1 106s Energy at sites (9, 10) is -109.151034664737 106s ****************************************************************** 106s *** Information on right sweep 1 of instruction 0: 106s *** Elapsed wall time = 0.218272 seconds 106s *** |--> S.join = 0.0013 seconds 106s *** |--> S.solve = 0.123919 seconds 106s *** |--> S.split = 0.004091 seconds 106s *** |--> Tensor update = 0.088645 seconds 106s *** |--> create = 0.014817 seconds 106s *** |--> destroy = 0.001285 seconds 106s *** |--> disk write = 0.010861 seconds 106s *** |--> disk read = 0.00644 seconds 106s *** |--> calc = 0.055225 seconds 106s *** Disk write bandwidth = 1745.51358726536 MB/s 106s *** Disk read bandwidth = 2943.33037382327 MB/s 106s *** Minimum energy = -109.151034664737 106s *** Maximum discarded weight = 0 106s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 106s ****************************************************************** 106s *** Information on completed instruction 0: 106s *** The reduced virtual dimension DSU(2) = 500 106s *** The total number of reduced MPS variables = 42088 106s *** Minimum energy encountered during all instructions = -109.151034664737 106s *** Minimum energy encountered during the last sweep = -109.151034664737 106s *** Maximum discarded weight during the last sweep = 0 106s ****************************************************************** 106s Stats: nIt(DAVIDSON) = 6 106s Energy at sites (10, 11) is -109.151034664742 106s Stats: nIt(DAVIDSON) = 9 106s Energy at sites (9, 10) is -109.151034664751 106s Stats: nIt(DAVIDSON) = 9 106s Energy at sites (8, 9) is -109.151034664752 106s Stats: nIt(DAVIDSON) = 10 106s Energy at sites (7, 8) is -109.151034664753 106s Stats: nIt(DAVIDSON) = 15 106s Energy at sites (6, 7) is -109.151034664756 107s Stats: nIt(DAVIDSON) = 16 107s Energy at sites (5, 6) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 9 107s Energy at sites (4, 5) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (3, 4) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (2, 3) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (1, 2) is -109.151034664763 107s ****************************************************************** 107s *** Information on left sweep 0 of instruction 1: 107s *** Elapsed wall time = 1.390969 seconds 107s *** |--> S.join = 0.001315 seconds 107s *** |--> S.solve = 1.304034 seconds 107s *** |--> S.split = 0.004168 seconds 107s *** |--> Tensor update = 0.081109 seconds 107s *** |--> create = 0.014729 seconds 107s *** |--> destroy = 0.0014 seconds 107s *** |--> disk write = 0.011127 seconds 107s *** |--> disk read = 0.006397 seconds 107s *** |--> calc = 0.047444 seconds 107s *** Disk write bandwidth = 1703.51825356537 MB/s 107s *** Disk read bandwidth = 2963.58028314664 MB/s 107s *** Minimum energy = -109.151034664763 107s *** Maximum discarded weight = 0 107s ****************************************************************** 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (0, 1) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (1, 2) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (2, 3) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (3, 4) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (4, 5) is -109.151034664763 107s Stats: nIt(DAVIDSON) = 1 107s Energy at sites (5, 6) is -109.151034664763 108s Stats: nIt(DAVIDSON) = 1 108s Energy at sites (6, 7) is -109.151034664763 108s Stats: nIt(DAVIDSON) = 1 108s Energy at sites (7, 8) is -109.151034664763 108s Stats: nIt(DAVIDSON) = 1 108s Energy at sites (8, 9) is -109.151034664763 108s Stats: nIt(DAVIDSON) = 1 108s Energy at sites (9, 10) is -109.151034664763 108s ****************************************************************** 108s *** Information on right sweep 0 of instruction 1: 108s *** Elapsed wall time = 0.21847 seconds 108s *** |--> S.join = 0.001279 seconds 108s *** |--> S.solve = 0.124257 seconds 108s *** |--> S.split = 0.004155 seconds 108s *** |--> Tensor update = 0.088449 seconds 108s *** |--> create = 0.014722 seconds 108s *** |--> destroy = 0.00132 seconds 108s *** |--> disk write = 0.010841 seconds 108s *** |--> disk read = 0.006577 seconds 108s *** |--> calc = 0.054972 seconds 108s *** Disk write bandwidth = 1748.73379497178 MB/s 108s *** Disk read bandwidth = 2882.02031434117 MB/s 108s *** Minimum energy = -109.151034664763 108s *** Maximum discarded weight = 0 108s *** Energy difference with respect to previous leftright sweep = 2.58495447269524e-11 108s ****************************************************************** 108s *** Information on completed instruction 1: 108s *** The reduced virtual dimension DSU(2) = 1000 108s *** The total number of reduced MPS variables = 42088 108s *** Minimum energy encountered during all instructions = -109.151034664763 108s *** Minimum energy encountered during the last sweep = -109.151034664763 108s *** Maximum discarded weight during the last sweep = 0 108s ****************************************************************** 108s ******************************************** 108s *** 2-RDM and Correlations calculation *** 108s ******************************************** 108s N(N-1) = 90 108s Double trace of DMRG 2-RDM = 90.0000000000001 108s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 108s NOON of irrep Ag = [ 1.98869660454236 , 1.97530844266289 , 0.00985101901680054 , 0.00479449839438931 ]. 108s NOON of irrep B2g = [ 0.0697683231360802 ]. 108s NOON of irrep B3g = [ 0.0697683231375958 ]. 108s NOON of irrep B1u = [ 1.97772256216927 , 0.0233101297821798 , 0.00722894183468439 , 0.00160659948504494 ]. 108s NOON of irrep B2u = [ 1.93597227791864 ]. 108s NOON of irrep B3u = [ 1.93597227792008 ]. 108s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695775016 , 1.33488141733974 , 1.3792398029602 , 1.20569415843854 , 0.251426440773111 , 0.25142644077741 , 1.03706351505436 , 1.36923058152847 , 1.26780149243064 , 0.232057489491593 , 0.240142752204478 , 0.240142752200241 ]. 108s Idistance(0) = 8.93895094430681 108s Idistance(1) = 11.6815131448278 108s Idistance(2) = 19.8834148427681 108s *************************************************** 108s *** Timing information 2-RDM and Correlations *** 108s *************************************************** 108s *** Elapsed wall time = 0.255296 seconds 108s *** |--> MPS gauge change = 0.001843 seconds 108s *** |--> Diagram calc = 0.059225 seconds 108s *** |--> Tensor update = 0.193389 seconds 108s *** |--> create = 0.031807 seconds 108s *** |--> destroy = 0.002681 seconds 108s *** |--> disk write = 0.0222770000000001 seconds 108s *** |--> disk read = 0.014182 seconds 108s *** |--> calc = 0.122372 seconds 108s *** Disk write bandwidth = 1702.96565706256 MB/s 108s *** Disk read bandwidth = 2675.00817531962 MB/s 108s *************************************************** 108s Info on DMRG::operators rm call to system: 0 108s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128627392 108s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 108s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246462407 108s EdmistonRuedenberg::Optimize : Cost function at start = 7.46415515471728 108s Cost function at stop = 7.92105453052767 108s Gradient norm = 5.61621916098383e-16 after 9 iterations. 108s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844222941 108s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844222941 108s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 108s 108s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 108s Copyright (C) 2013-2021 Sebastian Wouters 108s 108s This program is free software; you can redistribute it and/or modify 108s it under the terms of the GNU General Public License as published by 108s the Free Software Foundation; either version 2 of the License, or 108s (at your option) any later version. 108s 108s This program is distributed in the hope that it will be useful, 108s but WITHOUT ANY WARRANTY; without even the implied warranty of 108s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 108s GNU General Public License for more details. 108s 108s You should have received a copy of the GNU General Public License along 108s with this program; if not, write to the Free Software Foundation, Inc., 108s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 108s 108s Stats: nIt(DAVIDSON) = 7 108s Energy at sites (10, 11) is -100.987825252771 108s Stats: nIt(DAVIDSON) = 13 108s Energy at sites (9, 10) is -102.011591404353 108s Stats: nIt(DAVIDSON) = 19 108s Energy at sites (8, 9) is -103.199587361193 108s Stats: nIt(DAVIDSON) = 18 108s Energy at sites (7, 8) is -106.283084287064 108s Stats: nIt(DAVIDSON) = 29 108s Energy at sites (6, 7) is -107.317417489093 110s Stats: nIt(DAVIDSON) = 37 110s Energy at sites (5, 6) is -109.151037453648 110s Stats: nIt(DAVIDSON) = 10 110s Energy at sites (4, 5) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (3, 4) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (2, 3) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (1, 2) is -109.151042624487 111s ****************************************************************** 111s *** Information on left sweep 0 of instruction 0: 111s *** Elapsed wall time = 2.627753 seconds 111s *** |--> S.join = 0.001303 seconds 111s *** |--> S.solve = 2.541028 seconds 111s *** |--> S.split = 0.004223 seconds 111s *** |--> Tensor update = 0.080834 seconds 111s *** |--> create = 0.014739 seconds 111s *** |--> destroy = 0.001329 seconds 111s *** |--> disk write = 0.011183 seconds 111s *** |--> disk read = 0.006432 seconds 111s *** |--> calc = 0.047134 seconds 111s *** Disk write bandwidth = 1694.98771415737 MB/s 111s *** Disk read bandwidth = 2947.45383571036 MB/s 111s *** Minimum energy = -109.151042624487 111s *** Maximum discarded weight = 0 111s ****************************************************************** 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (0, 1) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (1, 2) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (2, 3) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (3, 4) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (4, 5) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (5, 6) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (6, 7) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (7, 8) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (8, 9) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (9, 10) is -109.151042624487 111s ****************************************************************** 111s *** Information on right sweep 0 of instruction 0: 111s *** Elapsed wall time = 0.218191 seconds 111s *** |--> S.join = 0.001348 seconds 111s *** |--> S.solve = 0.124146 seconds 111s *** |--> S.split = 0.004157 seconds 111s *** |--> Tensor update = 0.088171 seconds 111s *** |--> create = 0.014662 seconds 111s *** |--> destroy = 0.001285 seconds 111s *** |--> disk write = 0.010743 seconds 111s *** |--> disk read = 0.006448 seconds 111s *** |--> calc = 0.055018 seconds 111s *** Disk write bandwidth = 1764.68612783106 MB/s 111s *** Disk read bandwidth = 2939.67859916592 MB/s 111s *** Minimum energy = -109.151042624487 111s *** Maximum discarded weight = 0 111s *** Energy difference with respect to previous leftright sweep = 109.151042624487 111s ****************************************************************** 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (10, 11) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (9, 10) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (8, 9) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (7, 8) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (6, 7) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (5, 6) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (4, 5) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (3, 4) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (2, 3) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (1, 2) is -109.151042624487 111s ****************************************************************** 111s *** Information on left sweep 1 of instruction 0: 111s *** Elapsed wall time = 0.209929 seconds 111s *** |--> S.join = 0.001288 seconds 111s *** |--> S.solve = 0.123919 seconds 111s *** |--> S.split = 0.004141 seconds 111s *** |--> Tensor update = 0.0803020000000001 seconds 111s *** |--> create = 0.0147270000000001 seconds 111s *** |--> destroy = 0.001373 seconds 111s *** |--> disk write = 0.010706 seconds 111s *** |--> disk read = 0.00642 seconds 111s *** |--> calc = 0.047062 seconds 111s *** Disk write bandwidth = 1770.50696874854 MB/s 111s *** Disk read bandwidth = 2952.96309521637 MB/s 111s *** Minimum energy = -109.151042624487 111s *** Maximum discarded weight = 0 111s ****************************************************************** 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (0, 1) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (1, 2) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (2, 3) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (3, 4) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (4, 5) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (5, 6) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (6, 7) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (7, 8) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (8, 9) is -109.151042624487 111s Stats: nIt(DAVIDSON) = 1 111s Energy at sites (9, 10) is -109.151042624487 111s ****************************************************************** 111s *** Information on right sweep 1 of instruction 0: 111s *** Elapsed wall time = 0.217936 seconds 111s *** |--> S.join = 0.001277 seconds 111s *** |--> S.solve = 0.124078 seconds 111s *** |--> S.split = 0.004157 seconds 111s *** |--> Tensor update = 0.088089 seconds 111s *** |--> create = 0.014737 seconds 111s *** |--> destroy = 0.001338 seconds 111s *** |--> disk write = 0.010713 seconds 111s *** |--> disk read = 0.006368 seconds 111s *** |--> calc = 0.054916 seconds 111s *** Disk write bandwidth = 1769.62784199469 MB/s 111s *** Disk read bandwidth = 2976.60923483384 MB/s 111s *** Minimum energy = -109.151042624487 111s *** Maximum discarded weight = 0 111s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 111s ****************************************************************** 111s *** Information on completed instruction 0: 111s *** The reduced virtual dimension DSU(2) = 500 111s *** The total number of reduced MPS variables = 42088 111s *** Minimum energy encountered during all instructions = -109.151042624487 111s *** Minimum energy encountered during the last sweep = -109.151042624487 111s *** Maximum discarded weight during the last sweep = 0 111s ****************************************************************** 111s Stats: nIt(DAVIDSON) = 6 111s Energy at sites (10, 11) is -109.15104262449 111s Stats: nIt(DAVIDSON) = 8 111s Energy at sites (9, 10) is -109.151042624493 111s Stats: nIt(DAVIDSON) = 9 111s Energy at sites (8, 9) is -109.151042624494 111s Stats: nIt(DAVIDSON) = 10 111s Energy at sites (7, 8) is -109.151042624495 111s Stats: nIt(DAVIDSON) = 15 111s Energy at sites (6, 7) is -109.151042624497 112s Stats: nIt(DAVIDSON) = 15 112s Energy at sites (5, 6) is -109.1510426245 112s Stats: nIt(DAVIDSON) = 8 112s Energy at sites (4, 5) is -109.1510426245 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (3, 4) is -109.151042624501 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (2, 3) is -109.151042624501 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (1, 2) is -109.151042624501 112s ****************************************************************** 112s *** Information on left sweep 0 of instruction 1: 112s *** Elapsed wall time = 1.309355 seconds 112s *** |--> S.join = 0.001271 seconds 112s *** |--> S.solve = 1.222415 seconds 112s *** |--> S.split = 0.004168 seconds 112s *** |--> Tensor update = 0.081161 seconds 112s *** |--> create = 0.014652 seconds 112s *** |--> destroy = 0.001385 seconds 112s *** |--> disk write = 0.010949 seconds 112s *** |--> disk read = 0.006519 seconds 112s *** |--> calc = 0.047639 seconds 112s *** Disk write bandwidth = 1731.21267763466 MB/s 112s *** Disk read bandwidth = 2908.11828060884 MB/s 112s *** Minimum energy = -109.151042624501 112s *** Maximum discarded weight = 0 112s ****************************************************************** 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (0, 1) is -109.151042624501 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (1, 2) is -109.151042624501 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (2, 3) is -109.1510426245 112s Stats: nIt(DAVIDSON) = 1 112s Energy at sites (3, 4) is -109.151042624501 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (4, 5) is -109.151042624501 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (5, 6) is -109.1510426245 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (6, 7) is -109.151042624501 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (7, 8) is -109.151042624501 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (8, 9) is -109.151042624501 113s Stats: nIt(DAVIDSON) = 1 113s Energy at sites (9, 10) is -109.151042624501 113s ****************************************************************** 113s *** Information on right sweep 0 of instruction 1: 113s *** Elapsed wall time = 0.218195 seconds 113s *** |--> S.join = 0.001283 seconds 113s *** |--> S.solve = 0.124132 seconds 113s *** |--> S.split = 0.004095 seconds 113s *** |--> Tensor update = 0.08838 seconds 113s *** |--> create = 0.014737 seconds 113s *** |--> destroy = 0.001311 seconds 113s *** |--> disk write = 0.010749 seconds 113s *** |--> disk read = 0.006478 seconds 113s *** |--> calc = 0.055091 seconds 113s *** Disk write bandwidth = 1763.7010951055 MB/s 113s *** Disk read bandwidth = 2926.06477422382 MB/s 113s *** Minimum energy = -109.151042624501 113s *** Maximum discarded weight = 0 113s *** Energy difference with respect to previous leftright sweep = 1.35429445435875e-11 113s ****************************************************************** 113s *** Information on completed instruction 1: 113s *** The reduced virtual dimension DSU(2) = 1000 113s *** The total number of reduced MPS variables = 42088 113s *** Minimum energy encountered during all instructions = -109.151042624501 113s *** Minimum energy encountered during the last sweep = -109.151042624501 113s *** Maximum discarded weight during the last sweep = 0 113s ****************************************************************** 113s ******************************************** 113s *** 2-RDM and Correlations calculation *** 113s ******************************************** 113s N(N-1) = 90 113s Double trace of DMRG 2-RDM = 90 113s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 113s NOON of irrep Ag = [ 1.98870782892875 , 1.97534498486287 , 0.00984781956449684 , 0.00473493288691833 ]. 113s NOON of irrep B2g = [ 0.0697543096204092 ]. 113s NOON of irrep B3g = [ 0.0697543096234058 ]. 113s NOON of irrep B1u = [ 1.97775023117656 , 0.0233165020522406 , 0.00721349789169463 , 0.00160000350595151 ]. 113s NOON of irrep B2u = [ 1.93598778994202 ]. 113s NOON of irrep B3u = [ 1.93598778994469 ]. 113s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746862974018 , 1.33875975828423 , 1.37979266035749 , 1.20424666009939 , 0.251370268444236 , 0.25137026845151 , 1.0422764195046 , 1.36623151241521 , 1.27402408072892 , 0.22583372518991 , 0.240083457736469 , 0.240083457729667 ]. 113s Idistance(0) = 8.93656918205341 113s Idistance(1) = 11.6738749220809 113s Idistance(2) = 19.8484496650881 113s *************************************************** 113s *** Timing information 2-RDM and Correlations *** 113s *************************************************** 113s *** Elapsed wall time = 0.255582 seconds 113s *** |--> MPS gauge change = 0.001785 seconds 113s *** |--> Diagram calc = 0.059457 seconds 113s *** |--> Tensor update = 0.19351 seconds 113s *** |--> create = 0.031744 seconds 113s *** |--> destroy = 0.002879 seconds 113s *** |--> disk write = 0.022299 seconds 113s *** |--> disk read = 0.014394 seconds 113s *** |--> calc = 0.122122 seconds 113s *** Disk write bandwidth = 1701.28552591519 MB/s 113s *** Disk read bandwidth = 2635.60969448262 MB/s 113s *************************************************** 113s Info on DMRG::operators rm call to system: 0 113s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431797968794 113s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 113s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331989952196 113s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 113s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.01597839008389e-12 113s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 113s 113s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 113s Copyright (C) 2013-2021 Sebastian Wouters 113s 113s This program is free software; you can redistribute it and/or modify 113s it under the terms of the GNU General Public License as published by 113s the Free Software Foundation; either version 2 of the License, or 113s (at your option) any later version. 113s 113s This program is distributed in the hope that it will be useful, 113s but WITHOUT ANY WARRANTY; without even the implied warranty of 113s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 113s GNU General Public License for more details. 113s 113s You should have received a copy of the GNU General Public License along 113s with this program; if not, write to the Free Software Foundation, Inc., 113s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 113s 113s Stats: nIt(DAVIDSON) = 8 113s Energy at sites (10, 11) is -101.719189359616 113s Stats: nIt(DAVIDSON) = 14 113s Energy at sites (9, 10) is -102.739103504709 113s Stats: nIt(DAVIDSON) = 10 113s Energy at sites (8, 9) is -104.554988868128 113s Stats: nIt(DAVIDSON) = 12 113s Energy at sites (7, 8) is -105.465274172393 113s Stats: nIt(DAVIDSON) = 28 113s Energy at sites (6, 7) is -107.545143952102 115s Stats: nIt(DAVIDSON) = 32 115s Energy at sites (5, 6) is -109.151033409154 115s Stats: nIt(DAVIDSON) = 10 115s Energy at sites (4, 5) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (3, 4) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (2, 3) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (1, 2) is -109.151043410424 115s ****************************************************************** 115s *** Information on left sweep 0 of instruction 0: 115s *** Elapsed wall time = 2.366982 seconds 115s *** |--> S.join = 0.001344 seconds 115s *** |--> S.solve = 2.280087 seconds 115s *** |--> S.split = 0.00429 seconds 115s *** |--> Tensor update = 0.080905 seconds 115s *** |--> create = 0.014567 seconds 115s *** |--> destroy = 0.001373 seconds 115s *** |--> disk write = 0.011036 seconds 115s *** |--> disk read = 0.006354 seconds 115s *** |--> calc = 0.047557 seconds 115s *** Disk write bandwidth = 1717.56502423178 MB/s 115s *** Disk read bandwidth = 2983.63598855667 MB/s 115s *** Minimum energy = -109.151043410424 115s *** Maximum discarded weight = 0 115s ****************************************************************** 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (0, 1) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (1, 2) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (2, 3) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (3, 4) is -109.151043410424 115s Stats: nIt(DAVIDSON) = 1 115s Energy at sites (4, 5) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (8, 9) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (9, 10) is -109.151043410424 116s ****************************************************************** 116s *** Information on right sweep 0 of instruction 0: 116s *** Elapsed wall time = 0.218833 seconds 116s *** |--> S.join = 0.001348 seconds 116s *** |--> S.solve = 0.124417 seconds 116s *** |--> S.split = 0.004212 seconds 116s *** |--> Tensor update = 0.088472 seconds 116s *** |--> create = 0.01465 seconds 116s *** |--> destroy = 0.001338 seconds 116s *** |--> disk write = 0.010703 seconds 116s *** |--> disk read = 0.006467 seconds 116s *** |--> calc = 0.055295 seconds 116s *** Disk write bandwidth = 1771.28123622247 MB/s 116s *** Disk read bandwidth = 2931.04184435161 MB/s 116s *** Minimum energy = -109.151043410424 116s *** Maximum discarded weight = 0 116s *** Energy difference with respect to previous leftright sweep = 109.151043410424 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (10, 11) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (9, 10) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (8, 9) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (4, 5) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (3, 4) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (2, 3) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (1, 2) is -109.151043410424 116s ****************************************************************** 116s *** Information on left sweep 1 of instruction 0: 116s *** Elapsed wall time = 0.209728 seconds 116s *** |--> S.join = 0.001319 seconds 116s *** |--> S.solve = 0.123838 seconds 116s *** |--> S.split = 0.004154 seconds 116s *** |--> Tensor update = 0.080085 seconds 116s *** |--> create = 0.014709 seconds 116s *** |--> destroy = 0.001287 seconds 116s *** |--> disk write = 0.010766 seconds 116s *** |--> disk read = 0.0062 seconds 116s *** |--> calc = 0.047105 seconds 116s *** Disk write bandwidth = 1760.63975547296 MB/s 116s *** Disk read bandwidth = 3057.74565665953 MB/s 116s *** Minimum energy = -109.151043410424 116s *** Maximum discarded weight = 0 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (0, 1) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (1, 2) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (2, 3) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (3, 4) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (4, 5) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (5, 6) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (6, 7) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (7, 8) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (8, 9) is -109.151043410424 116s Stats: nIt(DAVIDSON) = 1 116s Energy at sites (9, 10) is -109.151043410424 116s ****************************************************************** 116s *** Information on right sweep 1 of instruction 0: 116s *** Elapsed wall time = 0.217663 seconds 116s *** |--> S.join = 0.001317 seconds 116s *** |--> S.solve = 0.12352 seconds 116s *** |--> S.split = 0.004182 seconds 116s *** |--> Tensor update = 0.088316 seconds 116s *** |--> create = 0.014583 seconds 116s *** |--> destroy = 0.001307 seconds 116s *** |--> disk write = 0.01072 seconds 116s *** |--> disk read = 0.006623 seconds 116s *** |--> calc = 0.055065 seconds 116s *** Disk write bandwidth = 1768.47230142622 MB/s 116s *** Disk read bandwidth = 2862.00326248254 MB/s 116s *** Minimum energy = -109.151043410424 116s *** Maximum discarded weight = 0 116s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 116s ****************************************************************** 116s *** Information on completed instruction 0: 116s *** The reduced virtual dimension DSU(2) = 500 116s *** The total number of reduced MPS variables = 42088 116s *** Minimum energy encountered during all instructions = -109.151043410424 116s *** Minimum energy encountered during the last sweep = -109.151043410424 116s *** Maximum discarded weight during the last sweep = 0 116s ****************************************************************** 116s Stats: nIt(DAVIDSON) = 6 116s Energy at sites (10, 11) is -109.151043410429 116s Stats: nIt(DAVIDSON) = 9 116s Energy at sites (9, 10) is -109.151043410438 116s Stats: nIt(DAVIDSON) = 8 116s Energy at sites (8, 9) is -109.151043410439 116s Stats: nIt(DAVIDSON) = 11 116s Energy at sites (7, 8) is -109.15104341044 116s Stats: nIt(DAVIDSON) = 15 116s Energy at sites (6, 7) is -109.151043410442 117s Stats: nIt(DAVIDSON) = 16 117s Energy at sites (5, 6) is -109.151043410446 117s Stats: nIt(DAVIDSON) = 9 117s Energy at sites (4, 5) is -109.151043410446 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (3, 4) is -109.151043410447 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (2, 3) is -109.151043410446 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (1, 2) is -109.151043410447 117s ****************************************************************** 117s *** Information on left sweep 0 of instruction 1: 117s *** Elapsed wall time = 1.394113 seconds 117s *** |--> S.join = 0.001346 seconds 117s *** |--> S.solve = 1.307352 seconds 117s *** |--> S.split = 0.004174 seconds 117s *** |--> Tensor update = 0.080855 seconds 117s *** |--> create = 0.014555 seconds 117s *** |--> destroy = 0.001424 seconds 117s *** |--> disk write = 0.011058 seconds 117s *** |--> disk read = 0.006449 seconds 117s *** |--> calc = 0.047353 seconds 117s *** Disk write bandwidth = 1714.14791168583 MB/s 117s *** Disk read bandwidth = 2939.6841481298 MB/s 117s *** Minimum energy = -109.151043410447 117s *** Maximum discarded weight = 0 117s ****************************************************************** 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (0, 1) is -109.151043410447 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (1, 2) is -109.151043410447 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (2, 3) is -109.151043410447 117s Stats: nIt(DAVIDSON) = 1 117s Energy at sites (3, 4) is -109.151043410447 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (4, 5) is -109.151043410446 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (5, 6) is -109.151043410447 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (6, 7) is -109.151043410446 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (7, 8) is -109.151043410447 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (8, 9) is -109.151043410447 118s Stats: nIt(DAVIDSON) = 1 118s Energy at sites (9, 10) is -109.151043410447 118s ****************************************************************** 118s *** Information on right sweep 0 of instruction 1: 118s *** Elapsed wall time = 0.218267 seconds 118s *** |--> S.join = 0.001313 seconds 118s *** |--> S.solve = 0.123928 seconds 118s *** |--> S.split = 0.004141 seconds 118s *** |--> Tensor update = 0.088525 seconds 118s *** |--> create = 0.014839 seconds 118s *** |--> destroy = 0.001284 seconds 118s *** |--> disk write = 0.010887 seconds 118s *** |--> disk read = 0.006551 seconds 118s *** |--> calc = 0.054945 seconds 118s *** Disk write bandwidth = 1741.3450051703 MB/s 118s *** Disk read bandwidth = 2893.45864866767 MB/s 118s *** Minimum energy = -109.151043410447 118s *** Maximum discarded weight = 0 118s *** Energy difference with respect to previous leftright sweep = 2.25952589971712e-11 118s ****************************************************************** 118s *** Information on completed instruction 1: 118s *** The reduced virtual dimension DSU(2) = 1000 118s *** The total number of reduced MPS variables = 42088 118s *** Minimum energy encountered during all instructions = -109.151043410447 118s *** Minimum energy encountered during the last sweep = -109.151043410447 118s *** Maximum discarded weight during the last sweep = 0 118s ****************************************************************** 118s ******************************************** 118s *** 2-RDM and Correlations calculation *** 118s ******************************************** 118s N(N-1) = 90 118s Double trace of DMRG 2-RDM = 90.0000000000001 118s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 118s NOON of irrep Ag = [ 1.98870993934601 , 1.97535639881513 , 0.00984658522978063 , 0.00471479202191109 ]. 118s NOON of irrep B2g = [ 0.0697523373944644 ]. 118s NOON of irrep B3g = [ 0.0697523373949292 ]. 118s NOON of irrep B1u = [ 1.97775815302057 , 0.0233194557794105 , 0.00720915368219575 , 0.00159949148614815 ]. 118s NOON of irrep B2u = [ 1.93599067791445 ]. 118s NOON of irrep B3u = [ 1.93599067791502 ]. 118s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746525297002 , 1.33875135445418 , 1.37978878235999 , 1.20422722448875 , 0.25135955285514 , 0.251359552857198 , 1.0422460651626 , 1.36623478651402 , 1.27403575332952 , 0.225831231512942 , 0.240070983621724 , 0.240070983619475 ]. 118s Idistance(0) = 8.93659280530439 118s Idistance(1) = 11.6738882243681 118s Idistance(2) = 19.8479652324202 118s *************************************************** 118s *** Timing information 2-RDM and Correlations *** 118s *************************************************** 118s *** Elapsed wall time = 0.25539 seconds 118s *** |--> MPS gauge change = 0.001898 seconds 118s *** |--> Diagram calc = 0.059188 seconds 118s *** |--> Tensor update = 0.193465 seconds 118s *** |--> create = 0.031639 seconds 118s *** |--> destroy = 0.002885 seconds 118s *** |--> disk write = 0.022374 seconds 118s *** |--> disk read = 0.014374 seconds 118s *** |--> calc = 0.122119 seconds 118s *** Disk write bandwidth = 1695.58263798976 MB/s 118s *** Disk read bandwidth = 2639.27688481862 MB/s 118s *************************************************** 118s Info on DMRG::operators rm call to system: 0 118s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352548552562 118s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 118s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967353619 118s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 118s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.09182941182589e-13 118s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46270262477028 -0.462702624770284 118s 118s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 118s Copyright (C) 2013-2021 Sebastian Wouters 118s 118s This program is free software; you can redistribute it and/or modify 118s it under the terms of the GNU General Public License as published by 118s the Free Software Foundation; either version 2 of the License, or 118s (at your option) any later version. 118s 118s This program is distributed in the hope that it will be useful, 118s but WITHOUT ANY WARRANTY; without even the implied warranty of 118s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 118s GNU General Public License for more details. 118s 118s You should have received a copy of the GNU General Public License along 118s with this program; if not, write to the Free Software Foundation, Inc., 118s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 118s 118s Stats: nIt(DAVIDSON) = 7 118s Energy at sites (10, 11) is -100.873987966732 118s Stats: nIt(DAVIDSON) = 15 118s Energy at sites (9, 10) is -101.900148763753 118s Stats: nIt(DAVIDSON) = 16 118s Energy at sites (8, 9) is -102.906770800332 118s Stats: nIt(DAVIDSON) = 25 118s Energy at sites (7, 8) is -105.474056258467 118s Stats: nIt(DAVIDSON) = 28 118s Energy at sites (6, 7) is -107.586405700007 120s Stats: nIt(DAVIDSON) = 36 120s Energy at sites (5, 6) is -109.151027383044 120s Stats: nIt(DAVIDSON) = 10 121s Energy at sites (4, 5) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (3, 4) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (2, 3) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (1, 2) is -109.151043507907 121s ****************************************************************** 121s *** Information on left sweep 0 of instruction 0: 121s *** Elapsed wall time = 2.585382 seconds 121s *** |--> S.join = 0.001291 seconds 121s *** |--> S.solve = 2.498168 seconds 121s *** |--> S.split = 0.004295 seconds 121s *** |--> Tensor update = 0.081269 seconds 121s *** |--> create = 0.014644 seconds 121s *** |--> destroy = 0.00139 seconds 121s *** |--> disk write = 0.011152 seconds 121s *** |--> disk read = 0.006366 seconds 121s *** |--> calc = 0.047693 seconds 121s *** Disk write bandwidth = 1699.69939090942 MB/s 121s *** Disk read bandwidth = 2978.01179253677 MB/s 121s *** Minimum energy = -109.151043507907 121s *** Maximum discarded weight = 0 121s ****************************************************************** 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (0, 1) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (1, 2) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (2, 3) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (3, 4) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (4, 5) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (5, 6) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (6, 7) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (7, 8) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (8, 9) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (9, 10) is -109.151043507907 121s ****************************************************************** 121s *** Information on right sweep 0 of instruction 0: 121s *** Elapsed wall time = 0.218268 seconds 121s *** |--> S.join = 0.001359 seconds 121s *** |--> S.solve = 0.124355 seconds 121s *** |--> S.split = 0.004113 seconds 121s *** |--> Tensor update = 0.088067 seconds 121s *** |--> create = 0.014628 seconds 121s *** |--> destroy = 0.001283 seconds 121s *** |--> disk write = 0.010797 seconds 121s *** |--> disk read = 0.006355 seconds 121s *** |--> calc = 0.0549910000000001 seconds 121s *** Disk write bandwidth = 1755.86024555794 MB/s 121s *** Disk read bandwidth = 2982.69828598299 MB/s 121s *** Minimum energy = -109.151043507907 121s *** Maximum discarded weight = 0 121s *** Energy difference with respect to previous leftright sweep = 109.151043507907 121s ****************************************************************** 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (10, 11) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (9, 10) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (8, 9) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (7, 8) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (6, 7) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (5, 6) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (4, 5) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (3, 4) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (2, 3) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (1, 2) is -109.151043507907 121s ****************************************************************** 121s *** Information on left sweep 1 of instruction 0: 121s *** Elapsed wall time = 0.210118 seconds 121s *** |--> S.join = 0.001326 seconds 121s *** |--> S.solve = 0.124111 seconds 121s *** |--> S.split = 0.004118 seconds 121s *** |--> Tensor update = 0.080218 seconds 121s *** |--> create = 0.014777 seconds 121s *** |--> destroy = 0.001295 seconds 121s *** |--> disk write = 0.010712 seconds 121s *** |--> disk read = 0.006303 seconds 121s *** |--> calc = 0.047113 seconds 121s *** Disk write bandwidth = 1769.51527328434 MB/s 121s *** Disk read bandwidth = 3007.77773620325 MB/s 121s *** Minimum energy = -109.151043507907 121s *** Maximum discarded weight = 0 121s ****************************************************************** 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (0, 1) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (1, 2) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (2, 3) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (3, 4) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (4, 5) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (5, 6) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (6, 7) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (7, 8) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (8, 9) is -109.151043507907 121s Stats: nIt(DAVIDSON) = 1 121s Energy at sites (9, 10) is -109.151043507907 121s ****************************************************************** 121s *** Information on right sweep 1 of instruction 0: 121s *** Elapsed wall time = 0.217918 seconds 121s *** |--> S.join = 0.001286 seconds 121s *** |--> S.solve = 0.123889 seconds 121s *** |--> S.split = 0.004148 seconds 121s *** |--> Tensor update = 0.088243 seconds 121s *** |--> create = 0.014757 seconds 121s *** |--> destroy = 0.001291 seconds 121s *** |--> disk write = 0.010768 seconds 121s *** |--> disk read = 0.006416 seconds 121s *** |--> calc = 0.054998 seconds 121s *** Disk write bandwidth = 1760.58906679876 MB/s 121s *** Disk read bandwidth = 2954.34033781513 MB/s 121s *** Minimum energy = -109.151043507907 121s *** Maximum discarded weight = 0 121s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 121s ****************************************************************** 121s *** Information on completed instruction 0: 121s *** The reduced virtual dimension DSU(2) = 500 121s *** The total number of reduced MPS variables = 42088 121s *** Minimum energy encountered during all instructions = -109.151043507907 121s *** Minimum energy encountered during the last sweep = -109.151043507907 121s *** Maximum discarded weight during the last sweep = 0 121s ****************************************************************** 121s Stats: nIt(DAVIDSON) = 6 121s Energy at sites (10, 11) is -109.151043507912 121s Stats: nIt(DAVIDSON) = 9 121s Energy at sites (9, 10) is -109.151043507919 121s Stats: nIt(DAVIDSON) = 9 121s Energy at sites (8, 9) is -109.15104350792 121s Stats: nIt(DAVIDSON) = 11 121s Energy at sites (7, 8) is -109.151043507921 121s Stats: nIt(DAVIDSON) = 15 121s Energy at sites (6, 7) is -109.151043507923 122s Stats: nIt(DAVIDSON) = 16 122s Energy at sites (5, 6) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 8 123s Energy at sites (4, 5) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (3, 4) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (2, 3) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (1, 2) is -109.151043507928 123s ****************************************************************** 123s *** Information on left sweep 0 of instruction 1: 123s *** Elapsed wall time = 1.358919 seconds 123s *** |--> S.join = 0.001296 seconds 123s *** |--> S.solve = 1.272186 seconds 123s *** |--> S.split = 0.004184 seconds 123s *** |--> Tensor update = 0.080837 seconds 123s *** |--> create = 0.014542 seconds 123s *** |--> destroy = 0.001469 seconds 123s *** |--> disk write = 0.01101 seconds 123s *** |--> disk read = 0.006678 seconds 123s *** |--> calc = 0.04712 seconds 123s *** Disk write bandwidth = 1721.62103609645 MB/s 123s *** Disk read bandwidth = 2838.87736916578 MB/s 123s *** Minimum energy = -109.151043507928 123s *** Maximum discarded weight = 0 123s ****************************************************************** 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (0, 1) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (1, 2) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (2, 3) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (3, 4) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (4, 5) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (5, 6) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (6, 7) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (7, 8) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (8, 9) is -109.151043507928 123s Stats: nIt(DAVIDSON) = 1 123s Energy at sites (9, 10) is -109.151043507928 123s ****************************************************************** 123s *** Information on right sweep 0 of instruction 1: 123s *** Elapsed wall time = 0.218598 seconds 123s *** |--> S.join = 0.00129 seconds 123s *** |--> S.solve = 0.124639 seconds 123s *** |--> S.split = 0.004158 seconds 123s *** |--> Tensor update = 0.0881620000000001 seconds 123s *** |--> create = 0.014657 seconds 123s *** |--> destroy = 0.001358 seconds 123s *** |--> disk write = 0.010901 seconds 123s *** |--> disk read = 0.006403 seconds 123s *** |--> calc = 0.054827 seconds 123s *** Disk write bandwidth = 1739.10862042832 MB/s 123s *** Disk read bandwidth = 2960.33852997374 MB/s 123s *** Minimum energy = -109.151043507928 123s *** Maximum discarded weight = 0 123s *** Energy difference with respect to previous leftright sweep = 2.10604866879294e-11 123s ****************************************************************** 123s *** Information on completed instruction 1: 123s *** The reduced virtual dimension DSU(2) = 1000 123s *** The total number of reduced MPS variables = 42088 123s *** Minimum energy encountered during all instructions = -109.151043507928 123s *** Minimum energy encountered during the last sweep = -109.151043507928 123s *** Maximum discarded weight during the last sweep = 0 123s ****************************************************************** 123s ******************************************** 123s *** 2-RDM and Correlations calculation *** 123s ******************************************** 123s N(N-1) = 90 123s Double trace of DMRG 2-RDM = 90.0000000000001 123s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507928 123s NOON of irrep Ag = [ 1.98871065753482 , 1.97536184436972 , 0.00984594653242958 , 0.00470488566261709 ]. 123s NOON of irrep B2g = [ 0.0697521705681816 ]. 123s NOON of irrep B3g = [ 0.0697521705658831 ]. 123s NOON of irrep B1u = [ 1.97776167406005 , 0.0233210602716921 , 0.00720720277951714 , 0.00159952868280663 ]. 123s NOON of irrep B2u = [ 1.93599142948706 ]. 123s NOON of irrep B3u = [ 1.93599142948523 ]. 123s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463545830168 , 1.33874738503198 , 1.37978708729128 , 1.20421759875111 , 0.251356536237483 , 0.251356536233237 , 1.04223028151538 , 1.36623614836924 , 1.27404267159868 , 0.225830094434875 , 0.240066871857013 , 0.24006687186052 ]. 123s Idistance(0) = 8.9366020685781 123s Idistance(1) = 11.6738933780532 123s Idistance(2) = 19.8477428821622 123s *************************************************** 123s *** Timing information 2-RDM and Correlations *** 123s *************************************************** 123s *** Elapsed wall time = 0.2558 seconds 123s *** |--> MPS gauge change = 0.00184 seconds 123s *** |--> Diagram calc = 0.059171 seconds 123s *** |--> Tensor update = 0.193906 seconds 123s *** |--> create = 0.031913 seconds 123s *** |--> destroy = 0.002857 seconds 123s *** |--> disk write = 0.022293 seconds 123s *** |--> disk read = 0.014356 seconds 123s *** |--> calc = 0.122412 seconds 123s *** Disk write bandwidth = 1701.74341463163 MB/s 123s *** Disk read bandwidth = 2642.58609239223 MB/s 123s *************************************************** 123s Info on DMRG::operators rm call to system: 0 123s DMRGSCF::construct_gradient : Norm of the gradient = 5.91184135039301e-06 123s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 123s DMRGSCF::augmentedHessianNR : Norm of the update = 6.69819029075161e-05 123s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 123s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.01427739505996e-13 123s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15885331620423 -0.222882999893376 0.06402968368915 123s 123s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 123s Copyright (C) 2013-2021 Sebastian Wouters 123s 123s This program is free software; you can redistribute it and/or modify 123s it under the terms of the GNU General Public License as published by 123s the Free Software Foundation; either version 2 of the License, or 123s (at your option) any later version. 123s 123s This program is distributed in the hope that it will be useful, 123s but WITHOUT ANY WARRANTY; without even the implied warranty of 123s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 123s GNU General Public License for more details. 123s 123s You should have received a copy of the GNU General Public License along 123s with this program; if not, write to the Free Software Foundation, Inc., 123s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 123s 123s Stats: nIt(DAVIDSON) = 8 123s Energy at sites (10, 11) is -101.510982665768 123s Stats: nIt(DAVIDSON) = 9 123s Energy at sites (9, 10) is -102.089761165731 123s Stats: nIt(DAVIDSON) = 18 123s Energy at sites (8, 9) is -103.101863407588 123s Stats: nIt(DAVIDSON) = 19 123s Energy at sites (7, 8) is -105.731737896112 124s Stats: nIt(DAVIDSON) = 28 124s Energy at sites (6, 7) is -107.345925018351 125s Stats: nIt(DAVIDSON) = 32 125s Energy at sites (5, 6) is -109.151032477475 125s Stats: nIt(DAVIDSON) = 10 125s Energy at sites (4, 5) is -109.151043507997 125s Stats: nIt(DAVIDSON) = 1 125s Energy at sites (3, 4) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (2, 3) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (1, 2) is -109.151043507997 126s ****************************************************************** 126s *** Information on left sweep 0 of instruction 0: 126s *** Elapsed wall time = 2.380077 seconds 126s *** |--> S.join = 0.001318 seconds 126s *** |--> S.solve = 2.293338 seconds 126s *** |--> S.split = 0.004243 seconds 126s *** |--> Tensor update = 0.080799 seconds 126s *** |--> create = 0.014691 seconds 126s *** |--> destroy = 0.001367 seconds 126s *** |--> disk write = 0.011068 seconds 126s *** |--> disk read = 0.006389 seconds 126s *** |--> calc = 0.047264 seconds 126s *** Disk write bandwidth = 1712.59916944542 MB/s 126s *** Disk read bandwidth = 2967.29113652983 MB/s 126s *** Minimum energy = -109.151043507997 126s *** Maximum discarded weight = 0 126s ****************************************************************** 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (0, 1) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (1, 2) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (2, 3) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (3, 4) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (4, 5) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (5, 6) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (6, 7) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (7, 8) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (8, 9) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (9, 10) is -109.151043507997 126s ****************************************************************** 126s *** Information on right sweep 0 of instruction 0: 126s *** Elapsed wall time = 0.218289 seconds 126s *** |--> S.join = 0.001312 seconds 126s *** |--> S.solve = 0.124127 seconds 126s *** |--> S.split = 0.00429 seconds 126s *** |--> Tensor update = 0.0881950000000001 seconds 126s *** |--> create = 0.014607 seconds 126s *** |--> destroy = 0.001285 seconds 126s *** |--> disk write = 0.010747 seconds 126s *** |--> disk read = 0.00650900000000005 seconds 126s *** |--> calc = 0.055028 seconds 126s *** Disk write bandwidth = 1764.02931713865 MB/s 126s *** Disk read bandwidth = 2912.12899176859 MB/s 126s *** Minimum energy = -109.151043507997 126s *** Maximum discarded weight = 0 126s *** Energy difference with respect to previous leftright sweep = 109.151043507997 126s ****************************************************************** 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (10, 11) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (9, 10) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (8, 9) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (7, 8) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (6, 7) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (5, 6) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (4, 5) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (3, 4) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (2, 3) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (1, 2) is -109.151043507997 126s ****************************************************************** 126s *** Information on left sweep 1 of instruction 0: 126s *** Elapsed wall time = 0.210499 seconds 126s *** |--> S.join = 0.001295 seconds 126s *** |--> S.solve = 0.124508 seconds 126s *** |--> S.split = 0.004215 seconds 126s *** |--> Tensor update = 0.08015 seconds 126s *** |--> create = 0.014667 seconds 126s *** |--> destroy = 0.001427 seconds 126s *** |--> disk write = 0.010699 seconds 126s *** |--> disk read = 0.006211 seconds 126s *** |--> calc = 0.047129 seconds 126s *** Disk write bandwidth = 1771.66535259575 MB/s 126s *** Disk read bandwidth = 3052.33023205427 MB/s 126s *** Minimum energy = -109.151043507997 126s *** Maximum discarded weight = 0 126s ****************************************************************** 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (0, 1) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (1, 2) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (2, 3) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (3, 4) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (4, 5) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (5, 6) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (6, 7) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (7, 8) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (8, 9) is -109.151043507997 126s Stats: nIt(DAVIDSON) = 1 126s Energy at sites (9, 10) is -109.151043507997 126s ****************************************************************** 126s *** Information on right sweep 1 of instruction 0: 126s *** Elapsed wall time = 0.218246 seconds 126s *** |--> S.join = 0.001276 seconds 126s *** |--> S.solve = 0.124054 seconds 126s *** |--> S.split = 0.004204 seconds 126s *** |--> Tensor update = 0.088252 seconds 126s *** |--> create = 0.014649 seconds 126s *** |--> destroy = 0.001325 seconds 126s *** |--> disk write = 0.010842 seconds 126s *** |--> disk read = 0.006518 seconds 126s *** |--> calc = 0.054907 seconds 126s *** Disk write bandwidth = 1748.57250242474 MB/s 126s *** Disk read bandwidth = 2908.10794836175 MB/s 126s *** Minimum energy = -109.151043507997 126s *** Maximum discarded weight = 0 126s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 126s ****************************************************************** 126s *** Information on completed instruction 0: 126s *** The reduced virtual dimension DSU(2) = 500 126s *** The total number of reduced MPS variables = 42088 126s *** Minimum energy encountered during all instructions = -109.151043507997 126s *** Minimum energy encountered during the last sweep = -109.151043507997 126s *** Maximum discarded weight during the last sweep = 0 126s ****************************************************************** 126s Stats: nIt(DAVIDSON) = 6 126s Energy at sites (10, 11) is -109.151043508002 126s Stats: nIt(DAVIDSON) = 9 126s Energy at sites (9, 10) is -109.151043508009 126s Stats: nIt(DAVIDSON) = 8 126s Energy at sites (8, 9) is -109.15104350801 126s Stats: nIt(DAVIDSON) = 10 126s Energy at sites (7, 8) is -109.151043508012 126s Stats: nIt(DAVIDSON) = 15 126s Energy at sites (6, 7) is -109.151043508014 127s Stats: nIt(DAVIDSON) = 16 127s Energy at sites (5, 6) is -109.15104350802 127s Stats: nIt(DAVIDSON) = 9 127s Energy at sites (4, 5) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.15104350802 128s ****************************************************************** 128s *** Information on left sweep 0 of instruction 1: 128s *** Elapsed wall time = 1.390208 seconds 128s *** |--> S.join = 0.001298 seconds 128s *** |--> S.solve = 1.303679 seconds 128s *** |--> S.split = 0.004158 seconds 128s *** |--> Tensor update = 0.080716 seconds 128s *** |--> create = 0.01462 seconds 128s *** |--> destroy = 0.001393 seconds 128s *** |--> disk write = 0.011036 seconds 128s *** |--> disk read = 0.006479 seconds 128s *** |--> calc = 0.047174 seconds 128s *** Disk write bandwidth = 1717.56502423178 MB/s 128s *** Disk read bandwidth = 2926.07239871725 MB/s 128s *** Minimum energy = -109.15104350802 128s *** Maximum discarded weight = 0 128s ****************************************************************** 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (0, 1) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (1, 2) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (2, 3) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (3, 4) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (4, 5) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (5, 6) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (6, 7) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (7, 8) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (8, 9) is -109.15104350802 128s Stats: nIt(DAVIDSON) = 1 128s Energy at sites (9, 10) is -109.15104350802 128s ****************************************************************** 128s *** Information on right sweep 0 of instruction 1: 128s *** Elapsed wall time = 0.218253 seconds 128s *** |--> S.join = 0.001273 seconds 128s *** |--> S.solve = 0.124099 seconds 128s *** |--> S.split = 0.004139 seconds 128s *** |--> Tensor update = 0.088386 seconds 128s *** |--> create = 0.014711 seconds 128s *** |--> destroy = 0.001308 seconds 128s *** |--> disk write = 0.0109320000000001 seconds 128s *** |--> disk read = 0.006554 seconds 128s *** |--> calc = 0.054859 seconds 128s *** Disk write bandwidth = 1734.17700981421 MB/s 128s *** Disk read bandwidth = 2892.1342092496 MB/s 128s *** Minimum energy = -109.15104350802 128s *** Maximum discarded weight = 0 128s *** Energy difference with respect to previous leftright sweep = 2.30357954933424e-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 = -109.15104350802 128s *** Minimum energy encountered during the last sweep = -109.15104350802 128s *** Maximum discarded weight during the last sweep = 0 128s ****************************************************************** 128s ******************************************** 128s *** 2-RDM and Correlations calculation *** 128s ******************************************** 128s N(N-1) = 90 128s Double trace of DMRG 2-RDM = 90.0000000000002 128s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 128s NOON of irrep Ag = [ 1.98871063357682 , 1.97536197415771 , 0.00984591813858447 , 0.00470461443626846 ]. 128s NOON of irrep B2g = [ 0.0697523247569097 ]. 128s NOON of irrep B3g = [ 0.069752324758238 ]. 128s NOON of irrep B1u = [ 1.97776169867603 , 0.0233211320598445 , 0.00720716909853865 , 0.00159956964651883 ]. 128s NOON of irrep B2u = [ 1.9359913203466 ]. 128s NOON of irrep B3u = [ 1.93599132034796 ]. 128s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746348556847 , 1.33874730501899 , 1.37978707312854 , 1.20421728109989 , 0.251356882598258 , 0.251356882601161 , 1.04222966768098 , 1.36623614395796 , 1.27404305937913 , 0.225830094684701 , 0.240067138300833 , 0.240067138297751 ]. 128s Idistance(0) = 8.93660219430728 128s Idistance(1) = 11.6738936558767 128s Idistance(2) = 19.8477391811602 128s *************************************************** 128s *** Timing information 2-RDM and Correlations *** 128s *************************************************** 128s *** Elapsed wall time = 0.255694 seconds 128s *** |--> MPS gauge change = 0.001794 seconds 128s *** |--> Diagram calc = 0.059349 seconds 128s *** |--> Tensor update = 0.19368 seconds 128s *** |--> create = 0.031838 seconds 128s *** |--> destroy = 0.002855 seconds 128s *** |--> disk write = 0.022416 seconds 128s *** |--> disk read = 0.014303 seconds 128s *** |--> calc = 0.122191 seconds 128s *** Disk write bandwidth = 1692.40568979224 MB/s 128s *** Disk read bandwidth = 2652.37823829846 MB/s 128s *************************************************** 128s Info on DMRG::operators rm call to system: 0 128s DMRGSCF::construct_gradient : Norm of the gradient = 2.93826949083712e-07 128s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 24 Davidson iterations. 128s DMRGSCF::augmentedHessianNR : Norm of the update = 6.54596150114034e-07 128s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 128s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.95296065097934e-13 128s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.17195497497236 -0.198333819532004 0.0369514569581755 -0.010572612398532 128s 128s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 128s Copyright (C) 2013-2021 Sebastian Wouters 128s 128s This program is free software; you can redistribute it and/or modify 128s it under the terms of the GNU General Public License as published by 128s the Free Software Foundation; either version 2 of the License, or 128s (at your option) any later version. 128s 128s This program is distributed in the hope that it will be useful, 128s but WITHOUT ANY WARRANTY; without even the implied warranty of 128s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 128s GNU General Public License for more details. 128s 128s You should have received a copy of the GNU General Public License along 128s with this program; if not, write to the Free Software Foundation, Inc., 128s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 128s 128s Stats: nIt(DAVIDSON) = 8 128s Energy at sites (10, 11) is -101.274418785321 128s Stats: nIt(DAVIDSON) = 8 128s Energy at sites (9, 10) is -101.872680127335 128s Stats: nIt(DAVIDSON) = 17 128s Energy at sites (8, 9) is -103.189751360265 128s Stats: nIt(DAVIDSON) = 23 128s Energy at sites (7, 8) is -105.281787779159 128s Stats: nIt(DAVIDSON) = 26 128s Energy at sites (6, 7) is -107.699578157639 130s Stats: nIt(DAVIDSON) = 36 130s Energy at sites (5, 6) is -109.151034138406 131s Stats: nIt(DAVIDSON) = 11 131s Energy at sites (4, 5) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (3, 4) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (2, 3) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (1, 2) is -109.151043508009 131s ****************************************************************** 131s *** Information on left sweep 0 of instruction 0: 131s *** Elapsed wall time = 2.608915 seconds 131s *** |--> S.join = 0.001313 seconds 131s *** |--> S.solve = 2.521552 seconds 131s *** |--> S.split = 0.00424 seconds 131s *** |--> Tensor update = 0.081382 seconds 131s *** |--> create = 0.014936 seconds 131s *** |--> destroy = 0.001401 seconds 131s *** |--> disk write = 0.011116 seconds 131s *** |--> disk read = 0.006397 seconds 131s *** |--> calc = 0.047515 seconds 131s *** Disk write bandwidth = 1705.20399491021 MB/s 131s *** Disk read bandwidth = 2963.58028314664 MB/s 131s *** Minimum energy = -109.151043508009 131s *** Maximum discarded weight = 0 131s ****************************************************************** 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (0, 1) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (1, 2) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (2, 3) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (3, 4) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (4, 5) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (5, 6) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (6, 7) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (7, 8) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (8, 9) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (9, 10) is -109.151043508009 131s ****************************************************************** 131s *** Information on right sweep 0 of instruction 0: 131s *** Elapsed wall time = 0.218521 seconds 131s *** |--> S.join = 0.001283 seconds 131s *** |--> S.solve = 0.124343 seconds 131s *** |--> S.split = 0.004204 seconds 131s *** |--> Tensor update = 0.088282 seconds 131s *** |--> create = 0.014754 seconds 131s *** |--> destroy = 0.001313 seconds 131s *** |--> disk write = 0.010906 seconds 131s *** |--> disk read = 0.00637400000000008 seconds 131s *** |--> calc = 0.054919 seconds 131s *** Disk write bandwidth = 1738.3113030707 MB/s 131s *** Disk read bandwidth = 2973.80728073763 MB/s 131s *** Minimum energy = -109.151043508009 131s *** Maximum discarded weight = 0 131s *** Energy difference with respect to previous leftright sweep = 109.151043508009 131s ****************************************************************** 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (10, 11) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (9, 10) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (8, 9) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (7, 8) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (6, 7) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (5, 6) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (4, 5) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (3, 4) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (2, 3) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (1, 2) is -109.151043508009 131s ****************************************************************** 131s *** Information on left sweep 1 of instruction 0: 131s *** Elapsed wall time = 0.210468 seconds 131s *** |--> S.join = 0.001312 seconds 131s *** |--> S.solve = 0.12408 seconds 131s *** |--> S.split = 0.004181 seconds 131s *** |--> Tensor update = 0.08061 seconds 131s *** |--> create = 0.014695 seconds 131s *** |--> destroy = 0.001474 seconds 131s *** |--> disk write = 0.010722 seconds 131s *** |--> disk read = 0.006517 seconds 131s *** |--> calc = 0.047187 seconds 131s *** Disk write bandwidth = 1767.86491395466 MB/s 131s *** Disk read bandwidth = 2909.0107520775 MB/s 131s *** Minimum energy = -109.151043508009 131s *** Maximum discarded weight = 0 131s ****************************************************************** 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (0, 1) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (1, 2) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (2, 3) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (3, 4) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (4, 5) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (5, 6) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (6, 7) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (7, 8) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (8, 9) is -109.151043508009 131s Stats: nIt(DAVIDSON) = 1 131s Energy at sites (9, 10) is -109.151043508009 131s ****************************************************************** 131s *** Information on right sweep 1 of instruction 0: 131s *** Elapsed wall time = 0.218417 seconds 131s *** |--> S.join = 0.001394 seconds 131s *** |--> S.solve = 0.124198 seconds 131s *** |--> S.split = 0.004138 seconds 131s *** |--> Tensor update = 0.088321 seconds 131s *** |--> create = 0.014705 seconds 131s *** |--> destroy = 0.00132 seconds 131s *** |--> disk write = 0.0108 seconds 131s *** |--> disk read = 0.006448 seconds 131s *** |--> calc = 0.055037 seconds 131s *** Disk write bandwidth = 1755.37250660084 MB/s 131s *** Disk read bandwidth = 2939.67859916592 MB/s 131s *** Minimum energy = -109.151043508009 131s *** Maximum discarded weight = 0 131s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 131s ****************************************************************** 131s *** Information on completed instruction 0: 131s *** The reduced virtual dimension DSU(2) = 500 131s *** The total number of reduced MPS variables = 42088 131s *** Minimum energy encountered during all instructions = -109.151043508009 131s *** Minimum energy encountered during the last sweep = -109.151043508009 131s *** Maximum discarded weight during the last sweep = 0 131s ****************************************************************** 131s Stats: nIt(DAVIDSON) = 6 131s Energy at sites (10, 11) is -109.151043508011 131s Stats: nIt(DAVIDSON) = 8 131s Energy at sites (9, 10) is -109.151043508013 131s Stats: nIt(DAVIDSON) = 9 131s Energy at sites (8, 9) is -109.151043508014 131s Stats: nIt(DAVIDSON) = 11 131s Energy at sites (7, 8) is -109.151043508015 132s Stats: nIt(DAVIDSON) = 15 132s Energy at sites (6, 7) is -109.151043508017 132s Stats: nIt(DAVIDSON) = 15 132s Energy at sites (5, 6) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 9 133s Energy at sites (4, 5) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (3, 4) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (2, 3) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (1, 2) is -109.15104350802 133s ****************************************************************** 133s *** Information on left sweep 0 of instruction 1: 133s *** Elapsed wall time = 1.347766 seconds 133s *** |--> S.join = 0.001304 seconds 133s *** |--> S.solve = 1.260684 seconds 133s *** |--> S.split = 0.004163 seconds 133s *** |--> Tensor update = 0.081305 seconds 133s *** |--> create = 0.014922 seconds 133s *** |--> destroy = 0.001414 seconds 133s *** |--> disk write = 0.011076 seconds 133s *** |--> disk read = 0.006571 seconds 133s *** |--> calc = 0.047309 seconds 133s *** Disk write bandwidth = 1711.3621891858 MB/s 133s *** Disk read bandwidth = 2885.10471332964 MB/s 133s *** Minimum energy = -109.15104350802 133s *** Maximum discarded weight = 0 133s ****************************************************************** 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (0, 1) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (1, 2) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (2, 3) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (3, 4) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (4, 5) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (5, 6) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (6, 7) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (7, 8) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (8, 9) is -109.15104350802 133s Stats: nIt(DAVIDSON) = 1 133s Energy at sites (9, 10) is -109.15104350802 133s ****************************************************************** 133s *** Information on right sweep 0 of instruction 1: 133s *** Elapsed wall time = 0.218543 seconds 133s *** |--> S.join = 0.00129 seconds 133s *** |--> S.solve = 0.124267 seconds 133s *** |--> S.split = 0.00412 seconds 133s *** |--> Tensor update = 0.088499 seconds 133s *** |--> create = 0.014727 seconds 133s *** |--> destroy = 0.001383 seconds 133s *** |--> disk write = 0.010923 seconds 133s *** |--> disk read = 0.006378 seconds 133s *** |--> calc = 0.05507 seconds 133s *** Disk write bandwidth = 1735.60588403269 MB/s 133s *** Disk read bandwidth = 2971.94224011005 MB/s 133s *** Minimum energy = -109.15104350802 133s *** Maximum discarded weight = 0 133s *** Energy difference with respect to previous leftright sweep = 1.11555209514336e-11 133s ****************************************************************** 133s *** Information on completed instruction 1: 133s *** The reduced virtual dimension DSU(2) = 1000 133s *** The total number of reduced MPS variables = 42088 133s *** Minimum energy encountered during all instructions = -109.15104350802 133s *** Minimum energy encountered during the last sweep = -109.15104350802 133s *** Maximum discarded weight during the last sweep = 0 133s ****************************************************************** 133s ******************************************** 133s *** 2-RDM and Correlations calculation *** 133s ******************************************** 133s N(N-1) = 90 133s Double trace of DMRG 2-RDM = 90 133s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 133s NOON of irrep Ag = [ 1.98871063376205 , 1.97536197540359 , 0.00984591680371981 , 0.00470461411389157 ]. 133s NOON of irrep B2g = [ 0.0697523331900447 ]. 133s NOON of irrep B3g = [ 0.0697523331901238 ]. 133s NOON of irrep B1u = [ 1.97776169528038 , 0.0233211325646743 , 0.00720716785658195 , 0.00159956995927784 ]. 133s NOON of irrep B2u = [ 1.93599131393787 ]. 133s NOON of irrep B3u = [ 1.9359913139378 ]. 133s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463483420677 , 1.33874731073591 , 1.37978707538252 , 1.20421726308676 , 0.251356903648429 , 0.251356903648574 , 1.04222964871469 , 1.36623614182897 , 1.27404307113152 , 0.225830101769694 , 0.240067155790136 , 0.2400671557903 ]. 133s Idistance(0) = 8.93660219855074 133s Idistance(1) = 11.6738937167246 133s Idistance(2) = 19.8477394623526 133s *************************************************** 133s *** Timing information 2-RDM and Correlations *** 133s *************************************************** 133s *** Elapsed wall time = 0.255354 seconds 133s *** |--> MPS gauge change = 0.001814 seconds 133s *** |--> Diagram calc = 0.059267 seconds 133s *** |--> Tensor update = 0.193433 seconds 133s *** |--> create = 0.031719 seconds 133s *** |--> destroy = 0.00279 seconds 133s *** |--> disk write = 0.022347 seconds 133s *** |--> disk read = 0.01417 seconds 133s *** |--> calc = 0.122332 seconds 133s *** Disk write bandwidth = 1697.63126783831 MB/s 133s *** Disk read bandwidth = 2677.27353157253 MB/s 133s *************************************************** 133s Info on DMRG::operators rm call to system: 0 133s DMRGSCF::construct_gradient : Norm of the gradient = 4.46176856069909e-08 133s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 133s DMRGSCF::augmentedHessianNR : Norm of the update = 7.16708365159819e-08 133s No file /tmp/CheMPS2_eri_temp.h5 found. 133s 133s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 133s Copyright (C) 2013-2021 Sebastian Wouters 133s 133s This program is free software; you can redistribute it and/or modify 133s it under the terms of the GNU General Public License as published by 133s the Free Software Foundation; either version 2 of the License, or 133s (at your option) any later version. 133s 133s This program is distributed in the hope that it will be useful, 133s but WITHOUT ANY WARRANTY; without even the implied warranty of 133s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 133s GNU General Public License for more details. 133s 133s You should have received a copy of the GNU General Public License along 133s with this program; if not, write to the Free Software Foundation, Inc., 133s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 133s 133s Stats: nIt(DAVIDSON) = 8 133s Energy at sites (10, 11) is -101.265864337667 133s Stats: nIt(DAVIDSON) = 18 133s Energy at sites (9, 10) is -102.072471872948 133s Stats: nIt(DAVIDSON) = 27 133s Energy at sites (8, 9) is -103.555632714818 133s Stats: nIt(DAVIDSON) = 13 133s Energy at sites (7, 8) is -105.704062088278 134s Stats: nIt(DAVIDSON) = 27 134s Energy at sites (6, 7) is -107.505073411644 135s Stats: nIt(DAVIDSON) = 36 135s Energy at sites (5, 6) is -109.151035176503 136s Stats: nIt(DAVIDSON) = 9 136s Energy at sites (4, 5) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (3, 4) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (2, 3) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (1, 2) is -109.151043507985 136s ****************************************************************** 136s *** Information on left sweep 0 of instruction 0: 136s *** Elapsed wall time = 2.517754 seconds 136s *** |--> S.join = 0.001296 seconds 136s *** |--> S.solve = 2.43141 seconds 136s *** |--> S.split = 0.004285 seconds 136s *** |--> Tensor update = 0.080404 seconds 136s *** |--> create = 0.014704 seconds 136s *** |--> destroy = 0.001385 seconds 136s *** |--> disk write = 0.010792 seconds 136s *** |--> disk read = 0.006281 seconds 136s *** |--> calc = 0.047228 seconds 136s *** Disk write bandwidth = 1756.39803626963 MB/s 136s *** Disk read bandwidth = 3018.31285962252 MB/s 136s *** Minimum energy = -109.151043507985 136s *** Maximum discarded weight = 0 136s ****************************************************************** 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (0, 1) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (1, 2) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (2, 3) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (3, 4) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (4, 5) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (5, 6) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (6, 7) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (7, 8) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (8, 9) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (9, 10) is -109.151043507985 136s ****************************************************************** 136s *** Information on right sweep 0 of instruction 0: 136s *** Elapsed wall time = 0.217662 seconds 136s *** |--> S.join = 0.001293 seconds 136s *** |--> S.solve = 0.123999 seconds 136s *** |--> S.split = 0.004185 seconds 136s *** |--> Tensor update = 0.087852 seconds 136s *** |--> create = 0.014685 seconds 136s *** |--> destroy = 0.00131 seconds 136s *** |--> disk write = 0.010465 seconds 136s *** |--> disk read = 0.006335 seconds 136s *** |--> calc = 0.055037 seconds 136s *** Disk write bandwidth = 1811.56455530712 MB/s 136s *** Disk read bandwidth = 2992.11485515736 MB/s 136s *** Minimum energy = -109.151043507985 136s *** Maximum discarded weight = 0 136s *** Energy difference with respect to previous leftright sweep = 109.151043507985 136s ****************************************************************** 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (10, 11) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (9, 10) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (8, 9) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (7, 8) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (6, 7) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (5, 6) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (4, 5) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (3, 4) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (2, 3) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (1, 2) is -109.151043507985 136s ****************************************************************** 136s *** Information on left sweep 1 of instruction 0: 136s *** Elapsed wall time = 0.21391 seconds 136s *** |--> S.join = 0.001403 seconds 136s *** |--> S.solve = 0.12577 seconds 136s *** |--> S.split = 0.004163 seconds 136s *** |--> Tensor update = 0.082188 seconds 136s *** |--> create = 0.015022 seconds 136s *** |--> destroy = 0.001828 seconds 136s *** |--> disk write = 0.010862 seconds 136s *** |--> disk read = 0.006317 seconds 136s *** |--> calc = 0.048142 seconds 136s *** Disk write bandwidth = 1745.07895483538 MB/s 136s *** Disk read bandwidth = 3001.11177319757 MB/s 136s *** Minimum energy = -109.151043507985 136s *** Maximum discarded weight = 0 136s ****************************************************************** 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (0, 1) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (1, 2) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (2, 3) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (3, 4) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (4, 5) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (5, 6) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (6, 7) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (7, 8) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (8, 9) is -109.151043507985 136s Stats: nIt(DAVIDSON) = 1 136s Energy at sites (9, 10) is -109.151043507985 136s ****************************************************************** 136s *** Information on right sweep 1 of instruction 0: 136s *** Elapsed wall time = 0.22265 seconds 136s *** |--> S.join = 0.001299 seconds 136s *** |--> S.solve = 0.125581 seconds 136s *** |--> S.split = 0.004155 seconds 136s *** |--> Tensor update = 0.091246 seconds 136s *** |--> create = 0.01519 seconds 136s *** |--> destroy = 0.001936 seconds 136s *** |--> disk write = 0.010848 seconds 136s *** |--> disk read = 0.006666 seconds 136s *** |--> calc = 0.056583 seconds 136s *** Disk write bandwidth = 1747.60537161588 MB/s 136s *** Disk read bandwidth = 2843.54149526281 MB/s 136s *** Minimum energy = -109.151043507985 136s *** Maximum discarded weight = 0 136s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-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 = -109.151043507985 136s *** Minimum energy encountered during the last sweep = -109.151043507985 136s *** Maximum discarded weight during the last sweep = 0 136s ****************************************************************** 136s Stats: nIt(DAVIDSON) = 6 136s Energy at sites (10, 11) is -109.151043507993 136s Stats: nIt(DAVIDSON) = 9 136s Energy at sites (9, 10) is -109.151043508009 137s Stats: nIt(DAVIDSON) = 8 137s Energy at sites (8, 9) is -109.15104350801 137s Stats: nIt(DAVIDSON) = 12 137s Energy at sites (7, 8) is -109.151043508012 137s Stats: nIt(DAVIDSON) = 16 137s Energy at sites (6, 7) is -109.151043508015 137s Stats: nIt(DAVIDSON) = 15 137s Energy at sites (5, 6) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 9 138s Energy at sites (4, 5) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (3, 4) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (2, 3) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (1, 2) is -109.15104350802 138s ****************************************************************** 138s *** Information on left sweep 0 of instruction 1: 138s *** Elapsed wall time = 1.374079 seconds 138s *** |--> S.join = 0.001331 seconds 138s *** |--> S.solve = 1.284726 seconds 138s *** |--> S.split = 0.004125 seconds 138s *** |--> Tensor update = 0.083486 seconds 138s *** |--> create = 0.015399 seconds 138s *** |--> destroy = 0.001979 seconds 138s *** |--> disk write = 0.011342 seconds 138s *** |--> disk read = 0.006664 seconds 138s *** |--> calc = 0.048082 seconds 138s *** Disk write bandwidth = 1671.22620414582 MB/s 138s *** Disk read bandwidth = 2844.84139725226 MB/s 138s *** Minimum energy = -109.15104350802 138s *** Maximum discarded weight = 0 138s ****************************************************************** 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (0, 1) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (1, 2) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (2, 3) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (3, 4) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (4, 5) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (5, 6) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (6, 7) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (7, 8) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (8, 9) is -109.15104350802 138s Stats: nIt(DAVIDSON) = 1 138s Energy at sites (9, 10) is -109.15104350802 138s ****************************************************************** 138s *** Information on right sweep 0 of instruction 1: 138s *** Elapsed wall time = 0.222477 seconds 138s *** |--> S.join = 0.001364 seconds 138s *** |--> S.solve = 0.125351 seconds 138s *** |--> S.split = 0.004139 seconds 138s *** |--> Tensor update = 0.091263 seconds 138s *** |--> create = 0.015306 seconds 138s *** |--> destroy = 0.002005 seconds 138s *** |--> disk write = 0.010882 seconds 138s *** |--> disk read = 0.006796 seconds 138s *** |--> calc = 0.056257 seconds 138s *** Disk write bandwidth = 1742.14510855441 MB/s 138s *** Disk read bandwidth = 2789.1476761951 MB/s 138s *** Minimum energy = -109.15104350802 138s *** Maximum discarded weight = 0 138s *** Energy difference with respect to previous leftright sweep = 3.53423956767074e-11 138s ****************************************************************** 138s *** Information on completed instruction 1: 138s *** The reduced virtual dimension DSU(2) = 1000 138s *** The total number of reduced MPS variables = 42088 138s *** Minimum energy encountered during all instructions = -109.15104350802 138s *** Minimum energy encountered during the last sweep = -109.15104350802 138s *** Maximum discarded weight during the last sweep = 0 138s ****************************************************************** 138s **************************************************** 138s *** 2-RDM, 3-RDM, and Correlations calculation *** 138s **************************************************** 138s N(N-1) = 90 138s Double trace of DMRG 2-RDM = 90.0000000000002 138s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 138s NOON of irrep Ag = [ 1.98871063376139 , 1.97536197540324 , 0.00984591680364511 , 0.00470461411386643 ]. 138s NOON of irrep B2g = [ 0.0697523331901222 ]. 138s NOON of irrep B3g = [ 0.0697523331902 ]. 138s NOON of irrep B1u = [ 1.97776169528107 , 0.0233211325644952 , 0.00720716785704839 , 0.00159956995928375 ]. 138s NOON of irrep B2u = [ 1.93599131393787 ]. 138s NOON of irrep B3u = [ 1.93599131393779 ]. 139s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463483420502 , 1.33874731073628 , 1.37978707538266 , 1.20421726308434 , 0.251356903649959 , 0.251356903650102 , 1.04222964871902 , 1.36623614182887 , 1.2740430711305 , 0.225830101767791 , 0.240067155791483 , 0.240067155791649 ]. 139s Idistance(0) = 8.9366021985453 139s Idistance(1) = 11.6738937167305 139s Idistance(2) = 19.8477394624585 139s N(N-1)(N-2) = 720 139s Triple trace of DMRG 3-RDM = 720.000000000003 139s *********************************************************** 139s *** Timing information 2-RDM, 3-RDM, and Correlations *** 139s *********************************************************** 139s *** Elapsed wall time = 0.678577 seconds 139s *** |--> MPS gauge change = 0.00183 seconds 139s *** |--> Diagram calc = 0.223827 seconds 139s *** |--> Tensor update = 0.444196 seconds 139s *** |--> create = 0.061672 seconds 139s *** |--> destroy = 0.00915299999999999 seconds 139s *** |--> disk write = 0.023937 seconds 139s *** |--> disk read = 0.017427 seconds 139s *** |--> calc = 0.332498 seconds 139s *** Disk write bandwidth = 1584.86719064138 MB/s 139s *** Disk read bandwidth = 2176.90743916812 MB/s 139s *********************************************************** 140s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 1.180414 seconds. 140s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 141s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 1.154332 seconds. 141s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 142s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 1.156246 seconds. 142s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 143s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 1.155001 seconds. 143s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 145s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 1.154812 seconds. 145s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 146s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 1.157436 seconds. 146s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 147s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 1.156761 seconds. 147s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 148s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 1.156195 seconds. 148s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 149s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 1.157149 seconds. 149s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 150s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 1.157752 seconds. 150s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 152s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 1.156855 seconds. 152s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 153s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 1.157332 seconds. 153s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 153s DMRG::solve_fock : Accuracy = 2.22044604925031e-15 153s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 154s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 1.15761 seconds. 154s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 154s DMRG::solve_fock : Accuracy = 2.99760216648792e-15 155s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 155s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 1.159529 seconds. 155s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 155s DMRG::solve_fock : Accuracy = 1.88737914186277e-15 156s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 156s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 1.1606 seconds. 156s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 156s DMRG::solve_fock : Accuracy = 1.38777878078145e-15 157s DMRG::solve_fock : Accuracy = 1.55431223447522e-15 157s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 1.157608 seconds. 157s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 157s DMRG::solve_fock : Accuracy = 2.83106871279415e-15 158s DMRG::solve_fock : Accuracy = 6.66133814775094e-16 159s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 1.160543 seconds. 159s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 159s DMRG::solve_fock : Accuracy = 4.88498130835069e-15 159s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 160s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 1.158193 seconds. 160s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 160s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 160s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 161s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 1.168169 seconds. 161s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 161s DMRG::solve_fock : Accuracy = 1.38777878078145e-15 162s DMRG::solve_fock : Accuracy = 1.99840144432528e-15 162s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 1.189173 seconds. 162s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 162s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 163s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 163s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 1.213128 seconds. 163s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 163s DMRG::solve_fock : Accuracy = 1.11022302462516e-16 164s DMRG::solve_fock : Accuracy = 2.88657986402541e-15 165s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 1.162359 seconds. 165s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 165s DMRG::solve_fock : Accuracy = 2.88657986402541e-15 165s DMRG::solve_fock : Accuracy = 7.7715611723761e-16 166s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 1.174587 seconds. 166s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 166s DMRG::solve_fock : Accuracy = 3.5527136788005e-15 166s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 167s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 1.159441 seconds. 167s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 167s Info on DMRG::operators rm call to system: 0 167s CASPT2 : Deviation from pseudocanonical = 3.11380852741926 167s No file /tmp/CheMPS2_eri_temp.h5 found. 167s CASPT2 : Deviation from pseudocanonical = 2.57727404012631e-15 167s CASPT2 : Old size V_SD space = 7826 167s CASPT2 : Wall time tensors = 0.240075 seconds 169s CASPT2 : New size V_SD space = 7766 169s CASPT2 : Wall time diag(ovlp) = 1.353683 seconds 169s CASPT2 : Solution algorithm = Davidson 169s CASPT2 : Minimum(diagonal) = 1.2452574007025 169s CASPT2 : Number of iterations = 13 169s CASPT2 : Residual norm = 3.55077145446433e-11 169s CASPT2 : Reference weight = 0.971378386089703 169s CASPT2 : Wall time solution = 0.060476 seconds 169s CASPT2 : E2 [DIAGONAL] = -0.116186995396323 169s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484201663 169s CASPT2 : E2 [VARIATIONAL] = -0.116979484201669 169s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.268022992222 169s Info on system( rm CheMPS2_DIIS.h5 ) = 0 169s 169s autopkgtest [16:42:03]: test bintest: -----------------------] 169s autopkgtest [16:42:03]: test bintest: - - - - - - - - - - results - - - - - - - - - - 169s bintest PASS 170s autopkgtest [16:42:04]: @@@@@@@@@@@@@@@@@@@@ summary 170s libtest PASS 170s pytest PASS 170s bintest PASS