0s autopkgtest [15:17:37]: starting date and time: 2025-10-18 15:17:37+0000 0s autopkgtest [15:17:37]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [15:17:37]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.qh98slc2/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 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-arm64-5.secgroup --name adt-resolute-arm64-chemps2-20251018-151737-juju-7f2275-prod-proposed-migration-environment-15-7ddce49b-a107-42cc-9bb1-47441ad79a41 --image adt/ubuntu-resolute-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 3s Creating nova instance adt-resolute-arm64-chemps2-20251018-151737-juju-7f2275-prod-proposed-migration-environment-15-7ddce49b-a107-42cc-9bb1-47441ad79a41 from image adt/ubuntu-resolute-arm64-server-20251018.img (UUID f7a49384-4e4d-4350-9a26-1f59236f89dd)... 80s autopkgtest [15:18:57]: testbed dpkg architecture: arm64 80s autopkgtest [15:18:57]: testbed apt version: 3.1.6ubuntu2 81s autopkgtest [15:18:58]: @@@@@@@@@@@@@@@@@@@@ test bed setup 81s autopkgtest [15:18:58]: testbed release detected to be: None 82s autopkgtest [15:18:59]: updating testbed package index (apt update) 82s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [83.3 kB] 83s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 83s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 83s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 83s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [345 kB] 83s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [28.4 kB] 83s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5028 B] 83s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [15.4 kB] 83s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 Packages [81.1 kB] 83s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 Packages [43.8 kB] 83s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 Packages [223 kB] 83s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 Packages [5672 B] 83s Fetched 831 kB in 1s (923 kB/s) 85s Reading package lists... 86s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 86s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 86s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 86s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 87s Reading package lists... 87s Reading package lists... 88s Building dependency tree... 88s Reading state information... 88s Calculating upgrade... 89s The following packages will be upgraded: 89s apt flash-kernel gir1.2-girepository-2.0 libapt-pkg7.0 libgirepository-1.0-1 89s libpython3-stdlib lto-disabled-list python3 python3-minimal 89s 9 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 89s Need to get 2671 kB of archives. 89s After this operation, 66.6 kB of additional disk space will be used. 89s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-minimal arm64 3.13.7-2 [27.8 kB] 89s Get:2 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3 arm64 3.13.7-2 [23.9 kB] 89s Get:3 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 libpython3-stdlib arm64 3.13.7-2 [10.6 kB] 89s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 libapt-pkg7.0 arm64 3.1.8ubuntu1 [1055 kB] 89s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 apt arm64 3.1.8ubuntu1 [1373 kB] 89s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 libgirepository-1.0-1 arm64 1.86.0-6 [84.5 kB] 89s Get:7 http://ftpmaster.internal/ubuntu resolute/main arm64 gir1.2-girepository-2.0 arm64 1.86.0-6 [25.3 kB] 89s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 flash-kernel arm64 3.109ubuntu7 [58.8 kB] 90s Get:9 http://ftpmaster.internal/ubuntu resolute/main arm64 lto-disabled-list all 71 [12.5 kB] 90s dpkg-preconfigure: unable to re-open stdin: No such file or directory 90s Fetched 2671 kB in 1s (3066 kB/s) 91s (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 ... 83359 files and directories currently installed.) 91s Preparing to unpack .../python3-minimal_3.13.7-2_arm64.deb ... 91s Unpacking python3-minimal (3.13.7-2) over (3.13.7-1) ... 91s Setting up python3-minimal (3.13.7-2) ... 91s (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 ... 83359 files and directories currently installed.) 91s Preparing to unpack .../0-python3_3.13.7-2_arm64.deb ... 91s running python pre-rtupdate hooks for python3.13... 91s Unpacking python3 (3.13.7-2) over (3.13.7-1) ... 92s Preparing to unpack .../1-libpython3-stdlib_3.13.7-2_arm64.deb ... 92s Unpacking libpython3-stdlib:arm64 (3.13.7-2) over (3.13.7-1) ... 92s Preparing to unpack .../2-libapt-pkg7.0_3.1.8ubuntu1_arm64.deb ... 92s Unpacking libapt-pkg7.0:arm64 (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 92s Preparing to unpack .../3-apt_3.1.8ubuntu1_arm64.deb ... 92s Unpacking apt (3.1.8ubuntu1) over (3.1.6ubuntu2) ... 92s Preparing to unpack .../4-libgirepository-1.0-1_1.86.0-6_arm64.deb ... 92s Unpacking libgirepository-1.0-1:arm64 (1.86.0-6) over (1.84.0-1) ... 92s Preparing to unpack .../5-gir1.2-girepository-2.0_1.86.0-6_arm64.deb ... 92s Unpacking gir1.2-girepository-2.0:arm64 (1.86.0-6) over (1.84.0-1) ... 93s Preparing to unpack .../6-flash-kernel_3.109ubuntu7_arm64.deb ... 93s Unpacking flash-kernel (3.109ubuntu7) over (3.109ubuntu6) ... 93s Preparing to unpack .../7-lto-disabled-list_71_all.deb ... 93s Unpacking lto-disabled-list (71) over (69) ... 93s Setting up lto-disabled-list (71) ... 93s Setting up libgirepository-1.0-1:arm64 (1.86.0-6) ... 93s Setting up libapt-pkg7.0:arm64 (3.1.8ubuntu1) ... 93s Setting up libpython3-stdlib:arm64 (3.13.7-2) ... 93s Setting up apt (3.1.8ubuntu1) ... 95s Setting up python3 (3.13.7-2) ... 95s running python rtupdate hooks for python3.13... 95s running python post-rtupdate hooks for python3.13... 95s Setting up gir1.2-girepository-2.0:arm64 (1.86.0-6) ... 95s Setting up flash-kernel (3.109ubuntu7) ... 96s flash-kernel: deferring update (trigger activated) 96s Processing triggers for libc-bin (2.42-0ubuntu3) ... 96s Processing triggers for man-db (2.13.1-1) ... 100s Processing triggers for initramfs-tools (0.150ubuntu3) ... 100s update-initramfs: Generating /boot/initrd.img-6.17.0-5-generic 134s System running in EFI mode, skipping. 134s Processing triggers for flash-kernel (3.109ubuntu7) ... 135s System running in EFI mode, skipping. 135s autopkgtest [15:19:52]: upgrading testbed (apt dist-upgrade and autopurge) 137s Reading package lists... 137s Building dependency tree... 137s Reading state information... 137s Calculating upgrade... 138s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 138s Reading package lists... 139s Building dependency tree... 139s Reading state information... 139s Solving dependencies... 140s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 140s autopkgtest [15:19:57]: rebooting testbed after setup commands that affected boot 174s autopkgtest [15:20:31]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 09:50:31 UTC 2025 177s autopkgtest [15:20:34]: @@@@@@@@@@@@@@@@@@@@ apt-source chemps2 182s Get:1 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (dsc) [2570 B] 182s Get:2 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (tar) [1250 kB] 182s Get:3 http://ftpmaster.internal/ubuntu resolute/universe chemps2 1.8.12-4 (diff) [15.4 kB] 183s gpgv: Signature made Sun Mar 16 13:28:47 2025 UTC 183s gpgv: using RSA key 9CA877749FAB2E4FA96862ECDC686A27B43481B0 183s gpgv: Can't check signature: No public key 183s dpkg-source: warning: cannot verify inline signature for ./chemps2_1.8.12-4.dsc: no acceptable signature found 183s autopkgtest [15:20:40]: testing package chemps2 version 1.8.12-4 184s autopkgtest [15:20:41]: build not needed 184s autopkgtest [15:20:41]: test libtest: preparing testbed 185s Reading package lists... 185s Building dependency tree... 185s Reading state information... 185s Solving dependencies... 186s The following NEW packages will be installed: 186s chemps2 cmake cmake-data comerr-dev cpp cpp-15 cpp-15-aarch64-linux-gnu 186s cpp-aarch64-linux-gnu g++ g++-15 g++-15-aarch64-linux-gnu 186s g++-aarch64-linux-gnu gcc gcc-15 gcc-15-aarch64-linux-gnu 186s gcc-aarch64-linux-gnu hdf5-helpers krb5-multidev libaec-dev libaec0 libasan8 186s libblas3 libbrotli-dev libcc1-0 libchemps2-3t64 libchemps2-dev 186s libcurl4-openssl-dev libevent-2.1-7t64 libgcc-15-dev libgfortran5 libgmp-dev 186s libgmpxx4ldbl libgnutls-dane0t64 libgnutls-openssl27t64 libgnutls28-dev 186s libgomp1 libgssrpc4t64 libhdf5-310 libhdf5-cpp-310 libhdf5-dev 186s libhdf5-fortran-310 libhdf5-hl-310 libhdf5-hl-cpp-310 libhdf5-hl-fortran-310 186s libhwasan0 libidn2-dev libisl23 libitm1 libjpeg-dev libjpeg-turbo8 186s libjpeg-turbo8-dev libjpeg8 libjpeg8-dev libjsoncpp26 libkadm5clnt-mit12 186s libkadm5srv-mit12 libkdb5-10t64 libkrb5-dev liblapack3 libldap-dev liblsan0 186s libmpc3 libnghttp2-dev libp11-kit-dev libpkgconf3 libpsl-dev 186s libpython3.14-minimal libpython3.14-stdlib librhash1 librtmp-dev 186s libssh2-1-dev libssl-dev libstdc++-15-dev libsz2 libtasn1-6-dev libtsan2 186s libubsan1 libunbound8 libzstd-dev nettle-dev pkgconf pkgconf-bin python3-all 186s python3-chemps2 python3-numpy python3-numpy-dev python3.14 186s python3.14-minimal zlib1g-dev 186s 0 upgraded, 89 newly installed, 0 to remove and 0 not upgraded. 186s Need to get 110 MB of archives. 186s After this operation, 403 MB of additional disk space will be used. 186s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-numpy-dev arm64 1:2.2.4+ds-1ubuntu1 [146 kB] 187s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libblas3 arm64 3.12.1-6build1 [186 kB] 187s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libgfortran5 arm64 15.2.0-5ubuntu1 [450 kB] 187s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 liblapack3 arm64 3.12.1-6build1 [2340 kB] 187s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 python3-numpy arm64 1:2.2.4+ds-1ubuntu1 [3986 kB] 187s Get:6 http://ftpmaster.internal/ubuntu resolute/universe arm64 libpython3.14-minimal arm64 3.14.0-1 [903 kB] 188s Get:7 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3.14-minimal arm64 3.14.0-1 [2473 kB] 188s Get:8 http://ftpmaster.internal/ubuntu resolute/main arm64 libgomp1 arm64 15.2.0-5ubuntu1 [148 kB] 188s Get:9 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec0 arm64 1.1.3-1 [22.0 kB] 188s Get:10 http://ftpmaster.internal/ubuntu resolute/universe arm64 libsz2 arm64 1.1.3-1 [5254 B] 188s Get:11 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-310 arm64 1.14.5+repack-3build1 [1331 kB] 188s Get:12 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-3t64 arm64 1.8.12-4 [531 kB] 188s Get:13 http://ftpmaster.internal/ubuntu resolute/universe arm64 chemps2 arm64 1.8.12-4 [26.5 kB] 188s Get:14 http://ftpmaster.internal/ubuntu resolute/main arm64 cmake-data all 3.31.6-2ubuntu6 [2295 kB] 188s Get:15 http://ftpmaster.internal/ubuntu resolute/main arm64 libjsoncpp26 arm64 1.9.6-3 [78.7 kB] 188s Get:16 http://ftpmaster.internal/ubuntu resolute/main arm64 librhash1 arm64 1.4.6-1 [131 kB] 188s Get:17 http://ftpmaster.internal/ubuntu resolute/main arm64 cmake arm64 3.31.6-2ubuntu6 [11.6 MB] 189s Get:18 http://ftpmaster.internal/ubuntu resolute/main arm64 libisl23 arm64 0.27-1 [676 kB] 189s Get:19 http://ftpmaster.internal/ubuntu resolute/main arm64 libmpc3 arm64 1.3.1-1build3 [58.9 kB] 189s Get:20 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15-aarch64-linux-gnu arm64 15.2.0-5ubuntu1 [11.7 MB] 189s Get:21 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-15 arm64 15.2.0-5ubuntu1 [1028 B] 189s Get:22 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [5736 B] 189s Get:23 http://ftpmaster.internal/ubuntu resolute/main arm64 cpp arm64 4:15.2.0-4ubuntu1 [22.4 kB] 189s Get:24 http://ftpmaster.internal/ubuntu resolute/main arm64 libcc1-0 arm64 15.2.0-5ubuntu1 [49.2 kB] 189s Get:25 http://ftpmaster.internal/ubuntu resolute/main arm64 libitm1 arm64 15.2.0-5ubuntu1 [28.1 kB] 189s Get:26 http://ftpmaster.internal/ubuntu resolute/main arm64 libasan8 arm64 15.2.0-5ubuntu1 [2922 kB] 189s Get:27 http://ftpmaster.internal/ubuntu resolute/main arm64 liblsan0 arm64 15.2.0-5ubuntu1 [1316 kB] 189s Get:28 http://ftpmaster.internal/ubuntu resolute/main arm64 libtsan2 arm64 15.2.0-5ubuntu1 [2689 kB] 189s Get:29 http://ftpmaster.internal/ubuntu resolute/main arm64 libubsan1 arm64 15.2.0-5ubuntu1 [1176 kB] 189s Get:30 http://ftpmaster.internal/ubuntu resolute/main arm64 libhwasan0 arm64 15.2.0-5ubuntu1 [1639 kB] 189s Get:31 http://ftpmaster.internal/ubuntu resolute/main arm64 libgcc-15-dev arm64 15.2.0-5ubuntu1 [2601 kB] 189s Get:32 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15-aarch64-linux-gnu arm64 15.2.0-5ubuntu1 [23.1 MB] 190s Get:33 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-15 arm64 15.2.0-5ubuntu1 [512 kB] 190s Get:34 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [1206 B] 190s Get:35 http://ftpmaster.internal/ubuntu resolute/main arm64 gcc arm64 4:15.2.0-4ubuntu1 [5016 B] 190s Get:36 http://ftpmaster.internal/ubuntu resolute/main arm64 libstdc++-15-dev arm64 15.2.0-5ubuntu1 [2545 kB] 190s Get:37 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15-aarch64-linux-gnu arm64 15.2.0-5ubuntu1 [13.2 MB] 190s Get:38 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-15 arm64 15.2.0-5ubuntu1 [23.7 kB] 190s Get:39 http://ftpmaster.internal/ubuntu resolute/main arm64 g++-aarch64-linux-gnu arm64 4:15.2.0-4ubuntu1 [956 B] 190s Get:40 http://ftpmaster.internal/ubuntu resolute/main arm64 g++ arm64 4:15.2.0-4ubuntu1 [1080 B] 190s Get:41 http://ftpmaster.internal/ubuntu resolute/universe arm64 hdf5-helpers arm64 1.14.5+repack-3build1 [17.1 kB] 190s Get:42 http://ftpmaster.internal/ubuntu resolute/main arm64 comerr-dev arm64 2.1-1.47.2-3ubuntu2 [45.6 kB] 190s Get:43 http://ftpmaster.internal/ubuntu resolute/main arm64 libgssrpc4t64 arm64 1.21.3-5ubuntu2 [57.9 kB] 190s Get:44 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5clnt-mit12 arm64 1.21.3-5ubuntu2 [39.7 kB] 190s Get:45 http://ftpmaster.internal/ubuntu resolute/main arm64 libkdb5-10t64 arm64 1.21.3-5ubuntu2 [40.9 kB] 190s Get:46 http://ftpmaster.internal/ubuntu resolute/main arm64 libkadm5srv-mit12 arm64 1.21.3-5ubuntu2 [54.2 kB] 190s Get:47 http://ftpmaster.internal/ubuntu resolute/main arm64 krb5-multidev arm64 1.21.3-5ubuntu2 [125 kB] 190s Get:48 http://ftpmaster.internal/ubuntu resolute/main arm64 libbrotli-dev arm64 1.1.0-2build5 [360 kB] 190s Get:49 http://ftpmaster.internal/ubuntu resolute/universe arm64 libchemps2-dev arm64 1.8.12-4 [603 kB] 190s Get:50 http://ftpmaster.internal/ubuntu resolute/main arm64 libidn2-dev arm64 2.3.8-4 [123 kB] 190s Get:51 http://ftpmaster.internal/ubuntu resolute/main arm64 libkrb5-dev arm64 1.21.3-5ubuntu2 [11.9 kB] 190s Get:52 http://ftpmaster.internal/ubuntu resolute/main arm64 libldap-dev arm64 2.6.10+dfsg-1ubuntu2 [331 kB] 190s Get:53 http://ftpmaster.internal/ubuntu resolute/main arm64 libpkgconf3 arm64 1.8.1-4build1 [33.7 kB] 190s Get:54 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf-bin arm64 1.8.1-4build1 [21.7 kB] 190s Get:55 http://ftpmaster.internal/ubuntu resolute/main arm64 pkgconf arm64 1.8.1-4build1 [16.8 kB] 191s Get:56 http://ftpmaster.internal/ubuntu resolute/main arm64 libnghttp2-dev arm64 1.64.0-1.1ubuntu1 [119 kB] 191s Get:57 http://ftpmaster.internal/ubuntu resolute/main arm64 libpsl-dev arm64 0.21.2-1.1build1 [77.2 kB] 191s Get:58 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmpxx4ldbl arm64 2:6.3.0+dfsg-5ubuntu1 [9944 B] 191s Get:59 http://ftpmaster.internal/ubuntu resolute/main arm64 libgmp-dev arm64 2:6.3.0+dfsg-5ubuntu1 [348 kB] 191s Get:60 http://ftpmaster.internal/ubuntu resolute/main arm64 libevent-2.1-7t64 arm64 2.1.12-stable-10build1 [152 kB] 191s Get:61 http://ftpmaster.internal/ubuntu resolute/main arm64 libunbound8 arm64 1.22.0-2ubuntu2 [448 kB] 191s Get:62 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-dane0t64 arm64 3.8.9-3ubuntu2 [25.0 kB] 191s Get:63 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls-openssl27t64 arm64 3.8.9-3ubuntu2 [25.1 kB] 191s Get:64 http://ftpmaster.internal/ubuntu resolute/main arm64 libp11-kit-dev arm64 0.25.5-3ubuntu1 [23.5 kB] 191s Get:65 http://ftpmaster.internal/ubuntu resolute/main arm64 libtasn1-6-dev arm64 4.20.0-2build1 [93.6 kB] 191s Get:66 http://ftpmaster.internal/ubuntu resolute/main arm64 nettle-dev arm64 3.10.1-1 [1190 kB] 191s Get:67 http://ftpmaster.internal/ubuntu resolute/main arm64 libgnutls28-dev arm64 3.8.9-3ubuntu2 [1155 kB] 191s Get:68 http://ftpmaster.internal/ubuntu resolute/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu2 [899 kB] 191s Get:69 http://ftpmaster.internal/ubuntu resolute/main arm64 librtmp-dev arm64 2.4+20151223.gitfa8646d.1-2build8 [73.9 kB] 191s Get:70 http://ftpmaster.internal/ubuntu resolute/main arm64 libssl-dev arm64 3.5.3-1ubuntu2 [3448 kB] 191s Get:71 http://ftpmaster.internal/ubuntu resolute/main arm64 libssh2-1-dev arm64 1.11.1-1build1 [292 kB] 191s Get:72 http://ftpmaster.internal/ubuntu resolute/main arm64 libzstd-dev arm64 1.5.7+dfsg-1build2 [363 kB] 191s Get:73 http://ftpmaster.internal/ubuntu resolute/main arm64 libcurl4-openssl-dev arm64 8.14.1-2ubuntu1 [535 kB] 191s Get:74 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-cpp-310 arm64 1.14.5+repack-3build1 [117 kB] 191s Get:75 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-fortran-310 arm64 1.14.5+repack-3build1 [109 kB] 191s Get:76 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-310 arm64 1.14.5+repack-3build1 [59.8 kB] 191s Get:77 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-fortran-310 arm64 1.14.5+repack-3build1 [31.8 kB] 191s Get:78 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-hl-cpp-310 arm64 1.14.5+repack-3build1 [11.6 kB] 191s Get:79 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8 arm64 2.1.5-4ubuntu2 [165 kB] 191s Get:80 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-turbo8-dev arm64 2.1.5-4ubuntu2 [306 kB] 191s Get:81 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8 arm64 8c-2ubuntu11 [2148 B] 191s Get:82 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg8-dev arm64 8c-2ubuntu11 [1484 B] 191s Get:83 http://ftpmaster.internal/ubuntu resolute/main arm64 libjpeg-dev arm64 8c-2ubuntu11 [1482 B] 191s Get:84 http://ftpmaster.internal/ubuntu resolute/universe arm64 libaec-dev arm64 1.1.3-1 [19.3 kB] 191s Get:85 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhdf5-dev arm64 1.14.5+repack-3build1 [3576 kB] 191s Get:86 http://ftpmaster.internal/ubuntu resolute/universe arm64 libpython3.14-stdlib arm64 3.14.0-1 [2350 kB] 191s Get:87 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3.14 arm64 3.14.0-1 [805 kB] 191s Get:88 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 python3-all arm64 3.13.7-2 [890 B] 191s Get:89 http://ftpmaster.internal/ubuntu resolute/universe arm64 python3-chemps2 arm64 1.8.12-4 [111 kB] 192s Fetched 110 MB in 5s (22.3 MB/s) 192s Selecting previously unselected package python3-numpy-dev:arm64. 192s (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 ... 83359 files and directories currently installed.) 192s Preparing to unpack .../00-python3-numpy-dev_1%3a2.2.4+ds-1ubuntu1_arm64.deb ... 192s Unpacking python3-numpy-dev:arm64 (1:2.2.4+ds-1ubuntu1) ... 192s Selecting previously unselected package libblas3:arm64. 192s Preparing to unpack .../01-libblas3_3.12.1-6build1_arm64.deb ... 192s Unpacking libblas3:arm64 (3.12.1-6build1) ... 192s Selecting previously unselected package libgfortran5:arm64. 192s Preparing to unpack .../02-libgfortran5_15.2.0-5ubuntu1_arm64.deb ... 192s Unpacking libgfortran5:arm64 (15.2.0-5ubuntu1) ... 192s Selecting previously unselected package liblapack3:arm64. 192s Preparing to unpack .../03-liblapack3_3.12.1-6build1_arm64.deb ... 192s Unpacking liblapack3:arm64 (3.12.1-6build1) ... 193s Selecting previously unselected package python3-numpy. 193s Preparing to unpack .../04-python3-numpy_1%3a2.2.4+ds-1ubuntu1_arm64.deb ... 193s Unpacking python3-numpy (1:2.2.4+ds-1ubuntu1) ... 193s Selecting previously unselected package libpython3.14-minimal:arm64. 193s Preparing to unpack .../05-libpython3.14-minimal_3.14.0-1_arm64.deb ... 193s Unpacking libpython3.14-minimal:arm64 (3.14.0-1) ... 193s Selecting previously unselected package python3.14-minimal. 193s Preparing to unpack .../06-python3.14-minimal_3.14.0-1_arm64.deb ... 193s Unpacking python3.14-minimal (3.14.0-1) ... 193s Selecting previously unselected package libgomp1:arm64. 193s Preparing to unpack .../07-libgomp1_15.2.0-5ubuntu1_arm64.deb ... 193s Unpacking libgomp1:arm64 (15.2.0-5ubuntu1) ... 193s Selecting previously unselected package libaec0:arm64. 193s Preparing to unpack .../08-libaec0_1.1.3-1_arm64.deb ... 193s Unpacking libaec0:arm64 (1.1.3-1) ... 193s Selecting previously unselected package libsz2:arm64. 193s Preparing to unpack .../09-libsz2_1.1.3-1_arm64.deb ... 193s Unpacking libsz2:arm64 (1.1.3-1) ... 193s Selecting previously unselected package libhdf5-310:arm64. 193s Preparing to unpack .../10-libhdf5-310_1.14.5+repack-3build1_arm64.deb ... 193s Unpacking libhdf5-310:arm64 (1.14.5+repack-3build1) ... 193s Selecting previously unselected package libchemps2-3t64:arm64. 194s Preparing to unpack .../11-libchemps2-3t64_1.8.12-4_arm64.deb ... 194s Unpacking libchemps2-3t64:arm64 (1.8.12-4) ... 194s Selecting previously unselected package chemps2. 194s Preparing to unpack .../12-chemps2_1.8.12-4_arm64.deb ... 194s Unpacking chemps2 (1.8.12-4) ... 194s Selecting previously unselected package cmake-data. 194s Preparing to unpack .../13-cmake-data_3.31.6-2ubuntu6_all.deb ... 194s Unpacking cmake-data (3.31.6-2ubuntu6) ... 194s Selecting previously unselected package libjsoncpp26:arm64. 194s Preparing to unpack .../14-libjsoncpp26_1.9.6-3_arm64.deb ... 194s Unpacking libjsoncpp26:arm64 (1.9.6-3) ... 194s Selecting previously unselected package librhash1:arm64. 194s Preparing to unpack .../15-librhash1_1.4.6-1_arm64.deb ... 194s Unpacking librhash1:arm64 (1.4.6-1) ... 194s Selecting previously unselected package cmake. 194s Preparing to unpack .../16-cmake_3.31.6-2ubuntu6_arm64.deb ... 194s Unpacking cmake (3.31.6-2ubuntu6) ... 195s Selecting previously unselected package libisl23:arm64. 195s Preparing to unpack .../17-libisl23_0.27-1_arm64.deb ... 195s Unpacking libisl23:arm64 (0.27-1) ... 195s Selecting previously unselected package libmpc3:arm64. 195s Preparing to unpack .../18-libmpc3_1.3.1-1build3_arm64.deb ... 195s Unpacking libmpc3:arm64 (1.3.1-1build3) ... 195s Selecting previously unselected package cpp-15-aarch64-linux-gnu. 195s Preparing to unpack .../19-cpp-15-aarch64-linux-gnu_15.2.0-5ubuntu1_arm64.deb ... 195s Unpacking cpp-15-aarch64-linux-gnu (15.2.0-5ubuntu1) ... 195s Selecting previously unselected package cpp-15. 195s Preparing to unpack .../20-cpp-15_15.2.0-5ubuntu1_arm64.deb ... 195s Unpacking cpp-15 (15.2.0-5ubuntu1) ... 195s Selecting previously unselected package cpp-aarch64-linux-gnu. 195s Preparing to unpack .../21-cpp-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 195s Unpacking cpp-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 196s Selecting previously unselected package cpp. 196s Preparing to unpack .../22-cpp_4%3a15.2.0-4ubuntu1_arm64.deb ... 196s Unpacking cpp (4:15.2.0-4ubuntu1) ... 196s Selecting previously unselected package libcc1-0:arm64. 196s Preparing to unpack .../23-libcc1-0_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libcc1-0:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libitm1:arm64. 196s Preparing to unpack .../24-libitm1_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libitm1:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libasan8:arm64. 196s Preparing to unpack .../25-libasan8_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libasan8:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package liblsan0:arm64. 196s Preparing to unpack .../26-liblsan0_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking liblsan0:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libtsan2:arm64. 196s Preparing to unpack .../27-libtsan2_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libtsan2:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libubsan1:arm64. 196s Preparing to unpack .../28-libubsan1_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libubsan1:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libhwasan0:arm64. 196s Preparing to unpack .../29-libhwasan0_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libhwasan0:arm64 (15.2.0-5ubuntu1) ... 196s Selecting previously unselected package libgcc-15-dev:arm64. 196s Preparing to unpack .../30-libgcc-15-dev_15.2.0-5ubuntu1_arm64.deb ... 196s Unpacking libgcc-15-dev:arm64 (15.2.0-5ubuntu1) ... 197s Selecting previously unselected package gcc-15-aarch64-linux-gnu. 197s Preparing to unpack .../31-gcc-15-aarch64-linux-gnu_15.2.0-5ubuntu1_arm64.deb ... 197s Unpacking gcc-15-aarch64-linux-gnu (15.2.0-5ubuntu1) ... 197s Selecting previously unselected package gcc-15. 197s Preparing to unpack .../32-gcc-15_15.2.0-5ubuntu1_arm64.deb ... 197s Unpacking gcc-15 (15.2.0-5ubuntu1) ... 197s Selecting previously unselected package gcc-aarch64-linux-gnu. 197s Preparing to unpack .../33-gcc-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 197s Unpacking gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 197s Selecting previously unselected package gcc. 197s Preparing to unpack .../34-gcc_4%3a15.2.0-4ubuntu1_arm64.deb ... 197s Unpacking gcc (4:15.2.0-4ubuntu1) ... 198s Selecting previously unselected package libstdc++-15-dev:arm64. 198s Preparing to unpack .../35-libstdc++-15-dev_15.2.0-5ubuntu1_arm64.deb ... 198s Unpacking libstdc++-15-dev:arm64 (15.2.0-5ubuntu1) ... 198s Selecting previously unselected package g++-15-aarch64-linux-gnu. 198s Preparing to unpack .../36-g++-15-aarch64-linux-gnu_15.2.0-5ubuntu1_arm64.deb ... 198s Unpacking g++-15-aarch64-linux-gnu (15.2.0-5ubuntu1) ... 198s Selecting previously unselected package g++-15. 198s Preparing to unpack .../37-g++-15_15.2.0-5ubuntu1_arm64.deb ... 198s Unpacking g++-15 (15.2.0-5ubuntu1) ... 198s Selecting previously unselected package g++-aarch64-linux-gnu. 198s Preparing to unpack .../38-g++-aarch64-linux-gnu_4%3a15.2.0-4ubuntu1_arm64.deb ... 198s Unpacking g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 198s Selecting previously unselected package g++. 199s Preparing to unpack .../39-g++_4%3a15.2.0-4ubuntu1_arm64.deb ... 199s Unpacking g++ (4:15.2.0-4ubuntu1) ... 199s Selecting previously unselected package hdf5-helpers. 199s Preparing to unpack .../40-hdf5-helpers_1.14.5+repack-3build1_arm64.deb ... 199s Unpacking hdf5-helpers (1.14.5+repack-3build1) ... 199s Selecting previously unselected package comerr-dev:arm64. 199s Preparing to unpack .../41-comerr-dev_2.1-1.47.2-3ubuntu2_arm64.deb ... 199s Unpacking comerr-dev:arm64 (2.1-1.47.2-3ubuntu2) ... 199s Selecting previously unselected package libgssrpc4t64:arm64. 199s Preparing to unpack .../42-libgssrpc4t64_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking libgssrpc4t64:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package libkadm5clnt-mit12:arm64. 199s Preparing to unpack .../43-libkadm5clnt-mit12_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking libkadm5clnt-mit12:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package libkdb5-10t64:arm64. 199s Preparing to unpack .../44-libkdb5-10t64_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking libkdb5-10t64:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package libkadm5srv-mit12:arm64. 199s Preparing to unpack .../45-libkadm5srv-mit12_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking libkadm5srv-mit12:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package krb5-multidev:arm64. 199s Preparing to unpack .../46-krb5-multidev_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking krb5-multidev:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package libbrotli-dev:arm64. 199s Preparing to unpack .../47-libbrotli-dev_1.1.0-2build5_arm64.deb ... 199s Unpacking libbrotli-dev:arm64 (1.1.0-2build5) ... 199s Selecting previously unselected package libchemps2-dev. 199s Preparing to unpack .../48-libchemps2-dev_1.8.12-4_arm64.deb ... 199s Unpacking libchemps2-dev (1.8.12-4) ... 199s Selecting previously unselected package libidn2-dev:arm64. 199s Preparing to unpack .../49-libidn2-dev_2.3.8-4_arm64.deb ... 199s Unpacking libidn2-dev:arm64 (2.3.8-4) ... 199s Selecting previously unselected package libkrb5-dev:arm64. 199s Preparing to unpack .../50-libkrb5-dev_1.21.3-5ubuntu2_arm64.deb ... 199s Unpacking libkrb5-dev:arm64 (1.21.3-5ubuntu2) ... 199s Selecting previously unselected package libldap-dev:arm64. 199s Preparing to unpack .../51-libldap-dev_2.6.10+dfsg-1ubuntu2_arm64.deb ... 199s Unpacking libldap-dev:arm64 (2.6.10+dfsg-1ubuntu2) ... 199s Selecting previously unselected package libpkgconf3:arm64. 199s Preparing to unpack .../52-libpkgconf3_1.8.1-4build1_arm64.deb ... 199s Unpacking libpkgconf3:arm64 (1.8.1-4build1) ... 199s Selecting previously unselected package pkgconf-bin. 200s Preparing to unpack .../53-pkgconf-bin_1.8.1-4build1_arm64.deb ... 200s Unpacking pkgconf-bin (1.8.1-4build1) ... 200s Selecting previously unselected package pkgconf:arm64. 200s Preparing to unpack .../54-pkgconf_1.8.1-4build1_arm64.deb ... 200s Unpacking pkgconf:arm64 (1.8.1-4build1) ... 200s Selecting previously unselected package libnghttp2-dev:arm64. 200s Preparing to unpack .../55-libnghttp2-dev_1.64.0-1.1ubuntu1_arm64.deb ... 200s Unpacking libnghttp2-dev:arm64 (1.64.0-1.1ubuntu1) ... 200s Selecting previously unselected package libpsl-dev:arm64. 200s Preparing to unpack .../56-libpsl-dev_0.21.2-1.1build1_arm64.deb ... 200s Unpacking libpsl-dev:arm64 (0.21.2-1.1build1) ... 200s Selecting previously unselected package libgmpxx4ldbl:arm64. 200s Preparing to unpack .../57-libgmpxx4ldbl_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 200s Unpacking libgmpxx4ldbl:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 200s Selecting previously unselected package libgmp-dev:arm64. 200s Preparing to unpack .../58-libgmp-dev_2%3a6.3.0+dfsg-5ubuntu1_arm64.deb ... 200s Unpacking libgmp-dev:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 200s Selecting previously unselected package libevent-2.1-7t64:arm64. 200s Preparing to unpack .../59-libevent-2.1-7t64_2.1.12-stable-10build1_arm64.deb ... 200s Unpacking libevent-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 200s Selecting previously unselected package libunbound8:arm64. 200s Preparing to unpack .../60-libunbound8_1.22.0-2ubuntu2_arm64.deb ... 200s Unpacking libunbound8:arm64 (1.22.0-2ubuntu2) ... 200s Selecting previously unselected package libgnutls-dane0t64:arm64. 200s Preparing to unpack .../61-libgnutls-dane0t64_3.8.9-3ubuntu2_arm64.deb ... 200s Unpacking libgnutls-dane0t64:arm64 (3.8.9-3ubuntu2) ... 200s Selecting previously unselected package libgnutls-openssl27t64:arm64. 200s Preparing to unpack .../62-libgnutls-openssl27t64_3.8.9-3ubuntu2_arm64.deb ... 200s Unpacking libgnutls-openssl27t64:arm64 (3.8.9-3ubuntu2) ... 200s Selecting previously unselected package libp11-kit-dev:arm64. 200s Preparing to unpack .../63-libp11-kit-dev_0.25.5-3ubuntu1_arm64.deb ... 200s Unpacking libp11-kit-dev:arm64 (0.25.5-3ubuntu1) ... 200s Selecting previously unselected package libtasn1-6-dev:arm64. 200s Preparing to unpack .../64-libtasn1-6-dev_4.20.0-2build1_arm64.deb ... 200s Unpacking libtasn1-6-dev:arm64 (4.20.0-2build1) ... 200s Selecting previously unselected package nettle-dev:arm64. 200s Preparing to unpack .../65-nettle-dev_3.10.1-1_arm64.deb ... 200s Unpacking nettle-dev:arm64 (3.10.1-1) ... 200s Selecting previously unselected package libgnutls28-dev:arm64. 200s Preparing to unpack .../66-libgnutls28-dev_3.8.9-3ubuntu2_arm64.deb ... 200s Unpacking libgnutls28-dev:arm64 (3.8.9-3ubuntu2) ... 201s Selecting previously unselected package zlib1g-dev:arm64. 201s Preparing to unpack .../67-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_arm64.deb ... 201s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 201s Selecting previously unselected package librtmp-dev:arm64. 201s Preparing to unpack .../68-librtmp-dev_2.4+20151223.gitfa8646d.1-2build8_arm64.deb ... 201s Unpacking librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-2build8) ... 201s Selecting previously unselected package libssl-dev:arm64. 201s Preparing to unpack .../69-libssl-dev_3.5.3-1ubuntu2_arm64.deb ... 201s Unpacking libssl-dev:arm64 (3.5.3-1ubuntu2) ... 201s Selecting previously unselected package libssh2-1-dev:arm64. 201s Preparing to unpack .../70-libssh2-1-dev_1.11.1-1build1_arm64.deb ... 201s Unpacking libssh2-1-dev:arm64 (1.11.1-1build1) ... 201s Selecting previously unselected package libzstd-dev:arm64. 201s Preparing to unpack .../71-libzstd-dev_1.5.7+dfsg-1build2_arm64.deb ... 201s Unpacking libzstd-dev:arm64 (1.5.7+dfsg-1build2) ... 201s Selecting previously unselected package libcurl4-openssl-dev:arm64. 201s Preparing to unpack .../72-libcurl4-openssl-dev_8.14.1-2ubuntu1_arm64.deb ... 201s Unpacking libcurl4-openssl-dev:arm64 (8.14.1-2ubuntu1) ... 201s Selecting previously unselected package libhdf5-cpp-310:arm64. 201s Preparing to unpack .../73-libhdf5-cpp-310_1.14.5+repack-3build1_arm64.deb ... 201s Unpacking libhdf5-cpp-310:arm64 (1.14.5+repack-3build1) ... 201s Selecting previously unselected package libhdf5-fortran-310:arm64. 201s Preparing to unpack .../74-libhdf5-fortran-310_1.14.5+repack-3build1_arm64.deb ... 201s Unpacking libhdf5-fortran-310:arm64 (1.14.5+repack-3build1) ... 201s Selecting previously unselected package libhdf5-hl-310:arm64. 201s Preparing to unpack .../75-libhdf5-hl-310_1.14.5+repack-3build1_arm64.deb ... 201s Unpacking libhdf5-hl-310:arm64 (1.14.5+repack-3build1) ... 201s Selecting previously unselected package libhdf5-hl-fortran-310:arm64. 201s Preparing to unpack .../76-libhdf5-hl-fortran-310_1.14.5+repack-3build1_arm64.deb ... 201s Unpacking libhdf5-hl-fortran-310:arm64 (1.14.5+repack-3build1) ... 201s Selecting previously unselected package libhdf5-hl-cpp-310:arm64. 201s Preparing to unpack .../77-libhdf5-hl-cpp-310_1.14.5+repack-3build1_arm64.deb ... 201s Unpacking libhdf5-hl-cpp-310:arm64 (1.14.5+repack-3build1) ... 201s Selecting previously unselected package libjpeg-turbo8:arm64. 201s Preparing to unpack .../78-libjpeg-turbo8_2.1.5-4ubuntu2_arm64.deb ... 201s Unpacking libjpeg-turbo8:arm64 (2.1.5-4ubuntu2) ... 202s Selecting previously unselected package libjpeg-turbo8-dev:arm64. 202s Preparing to unpack .../79-libjpeg-turbo8-dev_2.1.5-4ubuntu2_arm64.deb ... 202s Unpacking libjpeg-turbo8-dev:arm64 (2.1.5-4ubuntu2) ... 202s Selecting previously unselected package libjpeg8:arm64. 202s Preparing to unpack .../80-libjpeg8_8c-2ubuntu11_arm64.deb ... 202s Unpacking libjpeg8:arm64 (8c-2ubuntu11) ... 202s Selecting previously unselected package libjpeg8-dev:arm64. 202s Preparing to unpack .../81-libjpeg8-dev_8c-2ubuntu11_arm64.deb ... 202s Unpacking libjpeg8-dev:arm64 (8c-2ubuntu11) ... 202s Selecting previously unselected package libjpeg-dev:arm64. 202s Preparing to unpack .../82-libjpeg-dev_8c-2ubuntu11_arm64.deb ... 202s Unpacking libjpeg-dev:arm64 (8c-2ubuntu11) ... 202s Selecting previously unselected package libaec-dev:arm64. 202s Preparing to unpack .../83-libaec-dev_1.1.3-1_arm64.deb ... 202s Unpacking libaec-dev:arm64 (1.1.3-1) ... 202s Selecting previously unselected package libhdf5-dev. 202s Preparing to unpack .../84-libhdf5-dev_1.14.5+repack-3build1_arm64.deb ... 202s Unpacking libhdf5-dev (1.14.5+repack-3build1) ... 202s Selecting previously unselected package libpython3.14-stdlib:arm64. 202s Preparing to unpack .../85-libpython3.14-stdlib_3.14.0-1_arm64.deb ... 202s Unpacking libpython3.14-stdlib:arm64 (3.14.0-1) ... 202s Selecting previously unselected package python3.14. 202s Preparing to unpack .../86-python3.14_3.14.0-1_arm64.deb ... 202s Unpacking python3.14 (3.14.0-1) ... 202s Selecting previously unselected package python3-all. 202s Preparing to unpack .../87-python3-all_3.13.7-2_arm64.deb ... 202s Unpacking python3-all (3.13.7-2) ... 202s Selecting previously unselected package python3-chemps2:arm64. 202s Preparing to unpack .../88-python3-chemps2_1.8.12-4_arm64.deb ... 202s Unpacking python3-chemps2:arm64 (1.8.12-4) ... 203s Setting up libgnutls-openssl27t64:arm64 (3.8.9-3ubuntu2) ... 203s Setting up libzstd-dev:arm64 (1.5.7+dfsg-1build2) ... 203s Setting up hdf5-helpers (1.14.5+repack-3build1) ... 203s Setting up libpython3.14-minimal:arm64 (3.14.0-1) ... 203s Setting up libevent-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 203s Setting up libgomp1:arm64 (15.2.0-5ubuntu1) ... 203s Setting up libaec0:arm64 (1.1.3-1) ... 203s Setting up libpsl-dev:arm64 (0.21.2-1.1build1) ... 203s Setting up libblas3:arm64 (3.12.1-6build1) ... 203s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 203s Setting up libunbound8:arm64 (1.22.0-2ubuntu2) ... 203s Setting up libpkgconf3:arm64 (1.8.1-4build1) ... 203s Setting up libgmpxx4ldbl:arm64 (2:6.3.0+dfsg-5ubuntu1) ... 203s Setting up libgnutls-dane0t64:arm64 (3.8.9-3ubuntu2) ... 203s Setting up libgssrpc4t64:arm64 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(1.21.3-5ubuntu2) ... 214s Setting up libhdf5-cpp-310:arm64 (1.14.5+repack-3build1) ... 214s Setting up libgnutls28-dev:arm64 (3.8.9-3ubuntu2) ... 214s Setting up libnghttp2-dev:arm64 (1.64.0-1.1ubuntu1) ... 214s Setting up libhdf5-hl-310:arm64 (1.14.5+repack-3build1) ... 214s Setting up gcc-15-aarch64-linux-gnu (15.2.0-5ubuntu1) ... 214s Setting up libjpeg-dev:arm64 (8c-2ubuntu11) ... 214s Setting up python3-all (3.13.7-2) ... 214s Setting up libkrb5-dev:arm64 (1.21.3-5ubuntu2) ... 214s Setting up gcc-15 (15.2.0-5ubuntu1) ... 214s Setting up g++-15-aarch64-linux-gnu (15.2.0-5ubuntu1) ... 214s Setting up librtmp-dev:arm64 (2.4+20151223.gitfa8646d.1-2build8) ... 214s Setting up libchemps2-3t64:arm64 (1.8.12-4) ... 214s Setting up chemps2 (1.8.12-4) ... 214s Setting up g++-15 (15.2.0-5ubuntu1) ... 214s Setting up python3-chemps2:arm64 (1.8.12-4) ... 214s Setting up libhdf5-hl-cpp-310:arm64 (1.14.5+repack-3build1) ... 214s Setting up gcc-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 214s Setting up libhdf5-hl-fortran-310:arm64 (1.14.5+repack-3build1) ... 214s Setting up libchemps2-dev (1.8.12-4) ... 214s Setting up gcc (4:15.2.0-4ubuntu1) ... 214s Setting up libcurl4-openssl-dev:arm64 (8.14.1-2ubuntu1) ... 214s Setting up libhdf5-dev (1.14.5+repack-3build1) ... 214s update-alternatives: using /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/aarch64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode 214s Setting up g++-aarch64-linux-gnu (4:15.2.0-4ubuntu1) ... 214s Setting up g++ (4:15.2.0-4ubuntu1) ... 214s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 214s Processing triggers for libc-bin (2.42-0ubuntu3) ... 214s Processing triggers for systemd (257.9-0ubuntu2) ... 214s Processing triggers for man-db (2.13.1-1) ... 217s Processing triggers for install-info (7.1.1-1ubuntu1) ... 219s autopkgtest [15:21:16]: test libtest: [----------------------- 219s 219s SRCDIR="$(pwd)" 219s cd $AUTOPKGTEST_TMP 219s cat $SRCDIR/tests/test1.cpp.in | sed -e "s/\${CMAKE\_SOURCE\_DIR}\/tests\/matrixelements\///" > upstream.cpp 219s cp $SRCDIR/tests/matrixelements/N2.STO3G.FCIDUMP . 219s cp $SRCDIR/debian/tests/CMakeLists.txt . 219s 219s cmake . 219s CMake Deprecation Warning at CMakeLists.txt:1 (CMAKE_MINIMUM_REQUIRED): 219s Compatibility with CMake < 3.10 will be removed from a future version of 219s CMake. 219s 219s Update the VERSION argument value. Or, use the ... syntax 219s to tell CMake that the project requires at least but has been updated 219s to work with policies introduced by or earlier. 219s 219s 219s -- The C compiler identification is GNU 15.2.0 220s -- The CXX compiler identification is GNU 15.2.0 220s -- Detecting C compiler ABI info 220s -- Detecting C compiler ABI info - done 220s -- Check for working C compiler: /usr/bin/cc - skipped 220s -- Detecting C compile features 220s -- Detecting C compile features - done 220s -- Detecting CXX compiler ABI info 220s -- Detecting CXX compiler ABI info - done 220s -- Check for working CXX compiler: /usr/bin/c++ - skipped 220s -- Detecting CXX compile features 220s -- Detecting CXX compile features - done 220s -- Configuring done (1.2s) 220s -- Generating done (0.0s) 220s -- Build files have been written to: /tmp/autopkgtest.1i2jBP/autopkgtest_tmp 220s make 220s [ 50%] Building CXX object CMakeFiles/upstream.dir/upstream.cpp.o 221s [100%] Linking CXX executable upstream 222s [100%] Built target upstream 222s make test 222s Running tests... 222s Test project /tmp/autopkgtest.1i2jBP/autopkgtest_tmp 222s Start 1: upstream 239s 1/1 Test #1: upstream ......................... Passed 16.93 sec 239s 239s 100% tests passed, 0 tests failed out of 1 239s 239s Total Test time (real) = 16.94 sec 239s 239s 239s autopkgtest [15:21:36]: test libtest: -----------------------] 240s libtest PASS 240s autopkgtest [15:21:37]: test libtest: - - - - - - - - - - results - - - - - - - - - - 240s autopkgtest [15:21:37]: test pytest: preparing testbed 240s Reading package lists... 241s Building dependency tree... 241s Reading state information... 241s Solving dependencies... 242s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 243s autopkgtest [15:21:40]: test pytest: [----------------------- 243s 243s SRCDIR="$(pwd)" 243s cd $AUTOPKGTEST_TMP 243s cat $SRCDIR/PyCheMPS2/tests/test3.py | sed -e "s/..\/..\/tests\/matrixelements\///" > pytest.py 243s cp $SRCDIR/tests/matrixelements/CH4.STO3G.FCIDUMP . 243s 243s python3 pytest.py 243s CheMPS2::Hamiltonian : Reading FCIDUMP file CH4.STO3G.FCIDUMP 243s CheMPS2::Hamiltonian : Finished reading FCIDUMP file CH4.STO3G.FCIDUMP 243s 243s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 243s Copyright (C) 2013-2021 Sebastian Wouters 243s 243s This program is free software; you can redistribute it and/or modify 243s it under the terms of the GNU General Public License as published by 243s the Free Software Foundation; either version 2 of the License, or 243s (at your option) any later version. 243s 243s This program is distributed in the hope that it will be useful, 243s but WITHOUT ANY WARRANTY; without even the implied warranty of 243s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 243s GNU General Public License for more details. 243s 243s You should have received a copy of the GNU General Public License along 243s with this program; if not, write to the Free Software Foundation, Inc., 243s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 243s 244s Stats: nIt(DAVIDSON) = 12 244s Energy at sites (7, 8) is -32.613117970312 244s Stats: nIt(DAVIDSON) = 9 244s Energy at sites (6, 7) is -34.8920573255956 244s Stats: nIt(DAVIDSON) = 24 244s Energy at sites (5, 6) is -36.8542626760792 244s Stats: nIt(DAVIDSON) = 23 244s Energy at sites (4, 5) is -38.08057437308 244s Stats: nIt(DAVIDSON) = 31 244s Energy at sites (3, 4) is -39.8034001632144 244s Stats: nIt(DAVIDSON) = 13 244s Energy at sites (2, 3) is -39.803459261863 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (1, 2) is -39.803459257061 244s ****************************************************************** 244s *** Information on left sweep 0 of instruction 0: 244s *** Elapsed wall time = 0.434572 seconds 244s *** |--> S.join = 0.000787 seconds 244s *** |--> S.solve = 0.395237 seconds 244s *** |--> S.split = 0.002045 seconds 244s *** |--> Tensor update = 0.036308 seconds 244s *** |--> create = 0.009088 seconds 244s *** |--> destroy = 0.001011 seconds 244s *** |--> disk write = 0.011187 seconds 244s *** |--> disk read = 0.00836500000000004 seconds 244s *** |--> calc = 0.006618 seconds 244s *** Disk write bandwidth = 29.3445595683047 MB/s 244s *** Disk read bandwidth = 39.380991879296 MB/s 244s *** Minimum energy = -39.803459261863 244s *** Maximum discarded weight = 0 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (0, 1) is -39.803459257061 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (1, 2) is -39.803459257061 244s Stats: nIt(DAVIDSON) = 3 244s Energy at sites (2, 3) is -39.8034592618654 244s Stats: nIt(DAVIDSON) = 7 244s Energy at sites (3, 4) is -39.8035181821379 244s Stats: nIt(DAVIDSON) = 7 244s Energy at sites (4, 5) is -39.8067881243155 244s Stats: nIt(DAVIDSON) = 3 244s Energy at sites (5, 6) is -39.8067863164533 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (6, 7) is -39.8067863164534 244s ****************************************************************** 244s *** Information on right sweep 0 of instruction 0: 244s *** Elapsed wall time = 0.128577 seconds 244s *** |--> S.join = 0.000837 seconds 244s *** |--> S.solve = 0.090437 seconds 244s *** |--> S.split = 0.001861 seconds 244s *** |--> Tensor update = 0.035185 seconds 244s *** |--> create = 0.008974 seconds 244s *** |--> destroy = 0.001458 seconds 244s *** |--> disk write = 0.010855 seconds 244s *** |--> disk read = 0.008804 seconds 244s *** |--> calc = 0.005059 seconds 244s *** Disk write bandwidth = 25.7389274186003 MB/s 244s *** Disk read bandwidth = 37.2873225682218 MB/s 244s *** Minimum energy = -39.8067881243155 244s *** Maximum discarded weight = 3.39359831209357e-06 244s *** Energy difference with respect to previous leftright sweep = 39.8067863164534 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (7, 8) is -39.8067863164534 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (6, 7) is -39.8067863164529 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (5, 6) is -39.8067863164509 244s Stats: nIt(DAVIDSON) = 4 244s Energy at sites (4, 5) is -39.8067881243173 244s Stats: nIt(DAVIDSON) = 6 244s Energy at sites (3, 4) is -39.8068101989247 244s Stats: nIt(DAVIDSON) = 4 244s Energy at sites (2, 3) is -39.8067854940261 244s Stats: nIt(DAVIDSON) = 2 244s Energy at sites (1, 2) is -39.8067854929682 244s ****************************************************************** 244s *** Information on left sweep 1 of instruction 0: 244s *** Elapsed wall time = 0.11504 seconds 244s *** |--> S.join = 0.000831 seconds 244s *** |--> S.solve = 0.074557 seconds 244s *** |--> S.split = 0.001845 seconds 244s *** |--> Tensor update = 0.037588 seconds 244s *** |--> create = 0.009372 seconds 244s *** |--> destroy = 0.001165 seconds 244s *** |--> disk write = 0.011576 seconds 244s *** |--> disk read = 0.008885 seconds 244s *** |--> calc = 0.006551 seconds 244s *** Disk write bandwidth = 24.0369426355579 MB/s 244s *** Disk read bandwidth = 31.4458139706141 MB/s 244s *** Minimum energy = -39.8068101989247 244s *** Maximum discarded weight = 3.71989288820663e-06 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (0, 1) is -39.8067854929339 244s Stats: nIt(DAVIDSON) = 2 244s Energy at sites (1, 2) is -39.8067854929682 244s Stats: nIt(DAVIDSON) = 3 244s Energy at sites (2, 3) is -39.8067854940286 244s Stats: nIt(DAVIDSON) = 6 244s Energy at sites (3, 4) is -39.8068100915304 244s Stats: nIt(DAVIDSON) = 5 244s Energy at sites (4, 5) is -39.8067888434248 244s Stats: nIt(DAVIDSON) = 3 244s Energy at sites (5, 6) is -39.8067870283734 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (6, 7) is -39.8067870283627 244s ****************************************************************** 244s *** Information on right sweep 1 of instruction 0: 244s *** Elapsed wall time = 0.108402 seconds 244s *** |--> S.join = 0.000803 seconds 244s *** |--> S.solve = 0.071045 seconds 244s *** |--> S.split = 0.001903 seconds 244s *** |--> Tensor update = 0.034347 seconds 244s *** |--> create = 0.009094 seconds 244s *** |--> destroy = 0.001252 seconds 244s *** |--> disk write = 0.010849 seconds 244s *** |--> disk read = 0.008285 seconds 244s *** |--> calc = 0.004828 seconds 244s *** Disk write bandwidth = 25.7257360809464 MB/s 244s *** Disk read bandwidth = 33.5849906999661 MB/s 244s *** Minimum energy = -39.8068100915304 244s *** Maximum discarded weight = 3.71292152592059e-06 244s *** Energy difference with respect to previous leftright sweep = 7.11909393658061e-07 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (7, 8) is -39.8067870283593 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (6, 7) is -39.8067870283587 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (5, 6) is -39.8067870283565 244s Stats: nIt(DAVIDSON) = 4 244s Energy at sites (4, 5) is -39.8067888434045 244s Stats: nIt(DAVIDSON) = 6 244s Energy at sites (3, 4) is -39.8068100947743 244s Stats: nIt(DAVIDSON) = 4 244s Energy at sites (2, 3) is -39.8067854951574 244s Stats: nIt(DAVIDSON) = 2 244s Energy at sites (1, 2) is -39.8067854940953 244s ****************************************************************** 244s *** Information on left sweep 2 of instruction 0: 244s *** Elapsed wall time = 0.115156 seconds 244s *** |--> S.join = 0.000821 seconds 244s *** |--> S.solve = 0.072824 seconds 244s *** |--> S.split = 0.001913 seconds 244s *** |--> Tensor update = 0.039302 seconds 244s *** |--> create = 0.009211 seconds 244s *** |--> destroy = 0.001089 seconds 244s *** |--> disk write = 0.011193 seconds 244s *** |--> disk read = 0.01184 seconds 244s *** |--> calc = 0.005938 seconds 244s *** Disk write bandwidth = 24.8594342847511 MB/s 244s *** Disk read bandwidth = 23.5725093532253 MB/s 244s *** Minimum energy = -39.8068100947743 244s *** Maximum discarded weight = 3.71400602115254e-06 244s ****************************************************************** 244s Stats: nIt(DAVIDSON) = 1 244s Energy at sites (0, 1) is -39.8067854940555 244s Stats: nIt(DAVIDSON) = 2 244s Energy at sites (1, 2) is -39.8067854940953 244s Stats: nIt(DAVIDSON) = 3 244s Energy at sites (2, 3) is -39.8067854951597 244s Stats: nIt(DAVIDSON) = 6 244s Energy at sites (3, 4) is -39.8068100933643 245s Stats: nIt(DAVIDSON) = 5 245s Energy at sites (4, 5) is -39.8067888436016 245s Stats: nIt(DAVIDSON) = 3 245s Energy at sites (5, 6) is -39.8067870285356 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -39.8067870285252 245s ****************************************************************** 245s *** Information on right sweep 2 of instruction 0: 245s *** Elapsed wall time = 0.11141 seconds 245s *** |--> S.join = 0.000794 seconds 245s *** |--> S.solve = 0.07356 seconds 245s *** |--> S.split = 0.002183 seconds 245s *** |--> Tensor update = 0.034694 seconds 245s *** |--> create = 0.009334 seconds 245s *** |--> destroy = 0.001015 seconds 245s *** |--> disk write = 0.010849 seconds 245s *** |--> disk read = 0.008314 seconds 245s *** |--> calc = 0.00515 seconds 245s *** Disk write bandwidth = 25.7257360809464 MB/s 245s *** Disk read bandwidth = 33.4678431500143 MB/s 245s *** Minimum energy = -39.8068100933643 245s *** Maximum discarded weight = 3.71408701595753e-06 245s *** Energy difference with respect to previous leftright sweep = 1.62401647685328e-10 245s ****************************************************************** 245s *** Information on completed instruction 0: 245s *** The reduced virtual dimension DSU(2) = 30 245s *** The total number of reduced MPS variables = 1169 245s *** Minimum energy encountered during all instructions = -39.8068101989247 245s *** Minimum energy encountered during the last sweep = -39.8068100933643 245s *** Maximum discarded weight during the last sweep = 3.71408701595753e-06 245s ****************************************************************** 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (7, 8) is -39.8067870285221 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -39.8067870285221 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -39.8067870285221 245s Stats: nIt(DAVIDSON) = 4 245s Energy at sites (4, 5) is -39.8067888435812 245s Stats: nIt(DAVIDSON) = 6 245s Energy at sites (3, 4) is -39.8068129813125 245s Stats: nIt(DAVIDSON) = 4 245s Energy at sites (2, 3) is -39.806813114263 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (1, 2) is -39.806813114263 245s ****************************************************************** 245s *** Information on left sweep 0 of instruction 1: 245s *** Elapsed wall time = 0.139332 seconds 245s *** |--> S.join = 0.000933 seconds 245s *** |--> S.solve = 0.091498 seconds 245s *** |--> S.split = 0.001799 seconds 245s *** |--> Tensor update = 0.044189 seconds 245s *** |--> create = 0.009979 seconds 245s *** |--> destroy = 0.001731 seconds 245s *** |--> disk write = 0.012851 seconds 245s *** |--> disk read = 0.008401 seconds 245s *** |--> calc = 0.01119 seconds 245s *** Disk write bandwidth = 67.1583820842006 MB/s 245s *** Disk read bandwidth = 33.222058176668 MB/s 245s *** Minimum energy = -39.806813114263 245s *** Maximum discarded weight = 0 245s ****************************************************************** 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (0, 1) is -39.8068131142629 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (1, 2) is -39.806813114263 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (2, 3) is -39.806813114263 245s Stats: nIt(DAVIDSON) = 3 245s Energy at sites (3, 4) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (4, 5) is -39.8068131148455 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -39.8068131148456 245s ****************************************************************** 245s *** Information on right sweep 0 of instruction 1: 245s *** Elapsed wall time = 0.086925 seconds 245s *** |--> S.join = 0.000996 seconds 245s *** |--> S.solve = 0.040295 seconds 245s *** |--> S.split = 0.002959 seconds 245s *** |--> Tensor update = 0.042377 seconds 245s *** |--> create = 0.010352 seconds 245s *** |--> destroy = 0.00124 seconds 245s *** |--> disk write = 0.012411 seconds 245s *** |--> disk read = 0.009443 seconds 245s *** |--> calc = 0.008901 seconds 245s *** Disk write bandwidth = 70.0599843148845 MB/s 245s *** Disk read bandwidth = 91.395993663461 MB/s 245s *** Minimum energy = -39.8068131148456 245s *** Maximum discarded weight = 0 245s *** Energy difference with respect to previous leftright sweep = 2.60863204673001e-05 245s ****************************************************************** 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (7, 8) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -39.8068131148455 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (4, 5) is -39.8068131148455 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (3, 4) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (2, 3) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (1, 2) is -39.8068131148456 245s ****************************************************************** 245s *** Information on left sweep 1 of instruction 1: 245s *** Elapsed wall time = 0.074411 seconds 245s *** |--> S.join = 0.001036 seconds 245s *** |--> S.solve = 0.028846 seconds 245s *** |--> S.split = 0.002095 seconds 245s *** |--> Tensor update = 0.042262 seconds 245s *** |--> create = 0.009496 seconds 245s *** |--> destroy = 0.001192 seconds 245s *** |--> disk write = 0.011709 seconds 245s *** |--> disk read = 0.008822 seconds 245s *** |--> calc = 0.011006 seconds 245s *** Disk write bandwidth = 74.1626147538085 MB/s 245s *** Disk read bandwidth = 98.5620568274803 MB/s 245s *** Minimum energy = -39.8068131148456 245s *** Maximum discarded weight = 0 245s ****************************************************************** 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (0, 1) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (1, 2) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (2, 3) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (3, 4) is -39.8068131148456 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (4, 5) is -39.8068131148455 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (5, 6) is -39.8068131148455 245s Stats: nIt(DAVIDSON) = 1 245s Energy at sites (6, 7) is -39.8068131148456 245s ****************************************************************** 245s *** Information on right sweep 1 of instruction 1: 245s *** Elapsed wall time = 0.076749 seconds 245s *** |--> S.join = 0.000819 seconds 245s *** |--> S.solve = 0.033217 seconds 245s *** |--> S.split = 0.001999 seconds 245s *** |--> Tensor update = 0.040494 seconds 245s *** |--> create = 0.009423 seconds 245s *** |--> destroy = 0.001151 seconds 245s *** |--> disk write = 0.012405 seconds 245s *** |--> disk read = 0.008499 seconds 245s *** |--> calc = 0.00898 seconds 245s *** Disk write bandwidth = 70.0938706434527 MB/s 245s *** Disk read bandwidth = 102.173203453623 MB/s 245s *** Minimum energy = -39.8068131148456 245s *** Maximum discarded weight = 0 245s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 245s ****************************************************************** 245s *** Information on completed instruction 1: 245s *** The reduced virtual dimension DSU(2) = 1000 245s *** The total number of reduced MPS variables = 3039 245s *** Minimum energy encountered during all instructions = -39.8068131148456 245s *** Minimum energy encountered during the last sweep = -39.8068131148456 245s *** Maximum discarded weight during the last sweep = 0 245s ****************************************************************** 245s ******************************************** 245s *** 2-RDM and Correlations calculation *** 245s ******************************************** 245s N(N-1) = 90 245s Double trace of DMRG 2-RDM = 90 245s Econst + 0.5 * trace(2DM-A * Ham) = -39.8068131148457 245s NOON of irrep A1 = [ 1.99996665511161 , 1.98461561016031 , 1.97509347181887 , 0.0231250712092128 , 0.0207621036442219 ]. 245s NOON of irrep B1 = [ 1.97509347151055 , 0.0231250725162641 ]. 245s NOON of irrep B2 = [ 1.97509347150973 , 0.0231250725192348 ]. 245s Single-orbital entropies (Hamiltonian index order is used!) = [ 0.000356263920171501 , 0.0847583167347891 , 0.120934368998167 , 0.113929844804761 , 0.107031859661927 , 0.108124279801968 , 0.103689948022048 , 0.10812427979755 , 0.103689948023289 ]. 245s Idistance(0) = 0.834026554172342 245s Idistance(1) = 2.05210424808384 245s Idistance(2) = 7.44398129819911 245s *************************************************** 245s *** Timing information 2-RDM and Correlations *** 245s *************************************************** 245s *** Elapsed wall time = 0.117538 seconds 245s *** |--> MPS gauge change = 0.001603 seconds 245s *** |--> Diagram calc = 0.019299 seconds 245s *** |--> Tensor update = 0.095786 seconds 245s *** |--> create = 0.021047 seconds 245s *** |--> destroy = 0.003124 seconds 245s *** |--> disk write = 0.028158 seconds 245s *** |--> disk read = 0.020166 seconds 245s *** |--> calc = 0.023128 seconds 245s *** Disk write bandwidth = 62.4668531284404 MB/s 245s *** Disk read bandwidth = 87.2231305360818 MB/s 245s *************************************************** 245s FCI::Startup : Number of variables in the FCI vector = 4076 245s FCI::Startup : Without additional loops the FCI matrix-vector product requires a workspace of 0.5126953125 MB memory. 245s FCI::matvec : Wall time = 0.006501 seconds 245s FCI::matvec : Wall time = 0.006677 seconds 245s FCI::matvec : Wall time = 0.006572 seconds 245s FCI::matvec : Wall time = 0.006801 seconds 245s FCI::matvec : Wall time = 0.006826 seconds 245s FCI::matvec : Wall time = 0.006401 seconds 245s FCI::matvec : Wall time = 0.006607 seconds 245s FCI::matvec : Wall time = 0.006436 seconds 245s FCI::matvec : Wall time = 0.006412 seconds 245s FCI::matvec : Wall time = 0.006282 seconds 245s FCI::matvec : Wall time = 0.006245 seconds 245s FCI::matvec : Wall time = 0.006227 seconds 245s FCI::matvec : Wall time = 0.006522 seconds 245s FCI::matvec : Wall time = 0.00627 seconds 245s FCI::matvec : Wall time = 0.006637 seconds 245s FCI::matvec : Wall time = 0.006552 seconds 245s FCI::GSDavidson : Converged ground state energy = -39.8068131148456 245s FCI::CalcSpinSquared : For intended spin 0 the measured S(S+1) = -2.04323363625724e-18 and intended S(S+1) = 0 245s FCI::Fill2RDM : Wall time = 0.026352 seconds 245s FCI::Fill2RDM : Energy (Ham * 2-RDM) = -39.8068131148452 245s Info on DMRG::operators rm call to system: 0 245s Frobenius norm of the difference of the DMRG and FCI 2-RDMs = 1.125854019073502e-07 245s ================> Did test 3 succeed : yes 245s 246s autopkgtest [15:21:43]: test pytest: -----------------------] 246s pytest PASS 246s autopkgtest [15:21:43]: test pytest: - - - - - - - - - - results - - - - - - - - - - 247s autopkgtest [15:21:44]: test bintest: preparing testbed 247s Reading package lists... 247s Building dependency tree... 247s Reading state information... 247s Solving dependencies... 248s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 250s autopkgtest [15:21:47]: test bintest: [----------------------- 250s 250s SRCDIR="$(pwd)" 250s cd $AUTOPKGTEST_TMP 250s cat $SRCDIR/tests/test14.input | sed -e "s/\/path\/to\///" > bintest.input 250s cp $SRCDIR/tests/matrixelements/N2.CCPVDZ.FCIDUMP . 250s 250s chemps2 --file=bintest.input 250s 250s Running chemps2 version 1.8.12 (2022-03-09) with the following options: 250s 250s FCIDUMP = N2.CCPVDZ.FCIDUMP 250s GROUP = d2h 250s MULTIPLICITY = 1 250s NELECTRONS = 14 250s IRREP = Ag 250s EXCITATION = 0 250s SWEEP_STATES = [ 500 ; 1000 ] 250s SWEEP_ENERGY_CONV = [ 1e-10 ; 1e-10 ] 250s SWEEP_MAX_SWEEPS = [ 3 ; 10 ] 250s SWEEP_NOISE_PREFAC = [ 0.1 ; 0 ] 250s SWEEP_DVDSON_RTOL = [ 1e-05 ; 1e-10 ] 250s NOCC = [ 1 ; 0 ; 0 ; 0 ; 0 ; 1 ; 0 ; 0 ] 250s NACT = [ 4 ; 0 ; 1 ; 1 ; 0 ; 4 ; 1 ; 1 ] 250s NVIR = [ 2 ; 1 ; 2 ; 2 ; 1 ; 2 ; 2 ; 2 ] 250s SCF_STATE_AVG = FALSE 250s SCF_DIIS_THR = 0.01 250s SCF_GRAD_THR = 1e-07 250s SCF_MAX_ITER = 50 250s SCF_ACTIVE_SPACE = L : localized and ordered orbitals 250s SCF_MOLDEN = 250s CASPT2_CALC = TRUE 250s CASPT2_ORBS = A : as specified in SCF_ACTIVE_SPACE 250s CASPT2_IPEA = 0 250s CASPT2_IMAG = 0 250s CASPT2_CHECKPT = TRUE 250s CASPT2_CUMUL = FALSE 250s PRINT_CORR = FALSE 250s TMP_FOLDER = /tmp 250s 250s CheMPS2::Hamiltonian : Reading FCIDUMP file N2.CCPVDZ.FCIDUMP 250s CheMPS2::Hamiltonian : Finished reading FCIDUMP file N2.CCPVDZ.FCIDUMP 250s NORB = [ 7 , 1 , 3 , 3 , 1 , 7 , 3 , 3 ] 250s NOCC = [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] 250s NDMRG = [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ] 250s NVIRT = [ 2 , 1 , 2 , 2 , 1 , 2 , 2 , 2 ] 250s DMRGSCF::setupStart : Number of variables in the x-matrix = 36 250s EdmistonRuedenberg::Optimize : Cost function at start = 6.25501192378319 250s Cost function at stop = 6.99966515471459 250s Gradient norm = 2.93992794379331e-14 after 10 iterations. 250s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.449520879662866 250s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.238551958653997 250s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 250s 250s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 250s Copyright (C) 2013-2021 Sebastian Wouters 250s 250s This program is free software; you can redistribute it and/or modify 250s it under the terms of the GNU General Public License as published by 250s the Free Software Foundation; either version 2 of the License, or 250s (at your option) any later version. 250s 250s This program is distributed in the hope that it will be useful, 250s but WITHOUT ANY WARRANTY; without even the implied warranty of 250s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 250s GNU General Public License for more details. 250s 250s You should have received a copy of the GNU General Public License along 250s with this program; if not, write to the Free Software Foundation, Inc., 250s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 250s 250s Stats: nIt(DAVIDSON) = 8 250s Energy at sites (10, 11) is -102.855348211417 250s Stats: nIt(DAVIDSON) = 16 250s Energy at sites (9, 10) is -103.313127498562 250s Stats: nIt(DAVIDSON) = 18 250s Energy at sites (8, 9) is -103.919175267092 250s Stats: nIt(DAVIDSON) = 21 250s Energy at sites (7, 8) is -105.175741849839 252s Stats: nIt(DAVIDSON) = 28 252s Energy at sites (6, 7) is -107.971990159517 259s Stats: nIt(DAVIDSON) = 36 259s Energy at sites (5, 6) is -109.099683782647 261s Stats: nIt(DAVIDSON) = 8 261s Energy at sites (4, 5) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (3, 4) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (2, 3) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (1, 2) is -109.099687575566 261s ****************************************************************** 261s *** Information on left sweep 0 of instruction 0: 261s *** Elapsed wall time = 10.932931 seconds 261s *** |--> S.join = 0.003775 seconds 261s *** |--> S.solve = 10.544694 seconds 261s *** |--> S.split = 0.014765 seconds 261s *** |--> Tensor update = 0.369266 seconds 261s *** |--> create = 0.049904 seconds 261s *** |--> destroy = 0.003679 seconds 261s *** |--> disk write = 0.043263 seconds 261s *** |--> disk read = 0.021899 seconds 261s *** |--> calc = 0.250454 seconds 261s *** Disk write bandwidth = 438.135302855139 MB/s 261s *** Disk read bandwidth = 865.702683743051 MB/s 261s *** Minimum energy = -109.099687575566 261s *** Maximum discarded weight = 0 261s ****************************************************************** 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (0, 1) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (1, 2) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (2, 3) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (3, 4) is -109.099687575566 261s Stats: nIt(DAVIDSON) = 1 261s Energy at sites (4, 5) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (5, 6) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (6, 7) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (7, 8) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (8, 9) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (9, 10) is -109.099687575566 262s ****************************************************************** 262s *** Information on right sweep 0 of instruction 0: 262s *** Elapsed wall time = 0.883926 seconds 262s *** |--> S.join = 0.003558 seconds 262s *** |--> S.solve = 0.519046 seconds 262s *** |--> S.split = 0.014321 seconds 262s *** |--> Tensor update = 0.346455 seconds 262s *** |--> create = 0.049756 seconds 262s *** |--> destroy = 0.003998 seconds 262s *** |--> disk write = 0.043543 seconds 262s *** |--> disk read = 0.022554 seconds 262s *** |--> calc = 0.226536 seconds 262s *** Disk write bandwidth = 435.386240527503 MB/s 262s *** Disk read bandwidth = 840.429529459159 MB/s 262s *** Minimum energy = -109.099687575566 262s *** Maximum discarded weight = 0 262s *** Energy difference with respect to previous leftright sweep = 109.099687575566 262s ****************************************************************** 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (10, 11) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (9, 10) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (8, 9) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (7, 8) is -109.099687575566 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (6, 7) is -109.099687575565 262s Stats: nIt(DAVIDSON) = 1 262s Energy at sites (5, 6) is -109.099687575565 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (4, 5) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (3, 4) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (2, 3) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (1, 2) is -109.099687575566 263s ****************************************************************** 263s *** Information on left sweep 1 of instruction 0: 263s *** Elapsed wall time = 0.913243 seconds 263s *** |--> S.join = 0.003587 seconds 263s *** |--> S.solve = 0.522522 seconds 263s *** |--> S.split = 0.014674 seconds 263s *** |--> Tensor update = 0.371733 seconds 263s *** |--> create = 0.05005 seconds 263s *** |--> destroy = 0.00412 seconds 263s *** |--> disk write = 0.043524 seconds 263s *** |--> disk read = 0.023729 seconds 263s *** |--> calc = 0.250228 seconds 263s *** Disk write bandwidth = 435.507940617174 MB/s 263s *** Disk read bandwidth = 798.93898062662 MB/s 263s *** Minimum energy = -109.099687575566 263s *** Maximum discarded weight = 0 263s ****************************************************************** 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (0, 1) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (1, 2) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (2, 3) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (3, 4) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (4, 5) is -109.099687575566 263s Stats: nIt(DAVIDSON) = 1 263s Energy at sites (5, 6) is -109.099687575565 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (6, 7) is -109.099687575565 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (7, 8) is -109.099687575566 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (8, 9) is -109.099687575566 264s Stats: nIt(DAVIDSON) = 1 264s Energy at sites (9, 10) is -109.099687575566 264s ****************************************************************** 264s *** Information on right sweep 1 of instruction 0: 264s *** Elapsed wall time = 0.886696 seconds 264s *** |--> S.join = 0.003503 seconds 264s *** |--> S.solve = 0.521678 seconds 264s *** |--> S.split = 0.014206 seconds 264s *** |--> Tensor update = 0.346671 seconds 264s *** |--> create = 0.050019 seconds 264s *** |--> destroy = 0.003745 seconds 264s *** |--> disk write = 0.0434 seconds 264s *** |--> disk read = 0.022687 seconds 264s *** |--> calc = 0.226744 seconds 264s *** Disk write bandwidth = 436.820808094218 MB/s 264s *** Disk read bandwidth = 835.502605343231 MB/s 264s *** Minimum energy = -109.099687575566 264s *** Maximum discarded weight = 0 264s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 264s ****************************************************************** 264s *** Information on completed instruction 0: 264s *** The reduced virtual dimension DSU(2) = 500 264s *** The total number of reduced MPS variables = 42088 264s *** Minimum energy encountered during all instructions = -109.099687575566 264s *** Minimum energy encountered during the last sweep = -109.099687575566 264s *** Maximum discarded weight during the last sweep = 0 264s ****************************************************************** 264s Stats: nIt(DAVIDSON) = 5 264s Energy at sites (10, 11) is -109.099687575566 264s Stats: nIt(DAVIDSON) = 8 264s Energy at sites (9, 10) is -109.099687575567 264s Stats: nIt(DAVIDSON) = 9 264s Energy at sites (8, 9) is -109.099687575568 264s Stats: nIt(DAVIDSON) = 11 264s Energy at sites (7, 8) is -109.099687575569 265s Stats: nIt(DAVIDSON) = 14 265s Energy at sites (6, 7) is -109.099687575571 268s Stats: nIt(DAVIDSON) = 14 268s Energy at sites (5, 6) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 8 269s Energy at sites (4, 5) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (3, 4) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (2, 3) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (1, 2) is -109.099687575573 269s ****************************************************************** 269s *** Information on left sweep 0 of instruction 1: 269s *** Elapsed wall time = 5.526815 seconds 269s *** |--> S.join = 0.003616 seconds 269s *** |--> S.solve = 5.137525 seconds 269s *** |--> S.split = 0.013828 seconds 269s *** |--> Tensor update = 0.370943 seconds 269s *** |--> create = 0.050269 seconds 269s *** |--> destroy = 0.003439 seconds 269s *** |--> disk write = 0.043997 seconds 269s *** |--> disk read = 0.022057 seconds 269s *** |--> calc = 0.251112 seconds 269s *** Disk write bandwidth = 430.825911026249 MB/s 269s *** Disk read bandwidth = 859.501431350096 MB/s 269s *** Minimum energy = -109.099687575573 269s *** Maximum discarded weight = 0 269s ****************************************************************** 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (0, 1) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (1, 2) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (2, 3) is -109.099687575573 269s Stats: nIt(DAVIDSON) = 1 269s Energy at sites (3, 4) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (4, 5) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (5, 6) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (6, 7) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (7, 8) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (8, 9) is -109.099687575573 270s Stats: nIt(DAVIDSON) = 1 270s Energy at sites (9, 10) is -109.099687575573 270s ****************************************************************** 270s *** Information on right sweep 0 of instruction 1: 270s *** Elapsed wall time = 0.905731 seconds 270s *** |--> S.join = 0.003554 seconds 270s *** |--> S.solve = 0.536002 seconds 270s *** |--> S.split = 0.014205 seconds 270s *** |--> Tensor update = 0.351005 seconds 270s *** |--> create = 0.050405 seconds 270s *** |--> destroy = 0.004341 seconds 270s *** |--> disk write = 0.045168 seconds 270s *** |--> disk read = 0.023555 seconds 270s *** |--> calc = 0.227464 seconds 270s *** Disk write bandwidth = 419.722437816354 MB/s 270s *** Disk read bandwidth = 804.714396409334 MB/s 270s *** Minimum energy = -109.099687575573 270s *** Maximum discarded weight = 0 270s *** Energy difference with respect to previous leftright sweep = 7.24753590475302e-12 270s ****************************************************************** 270s *** Information on completed instruction 1: 270s *** The reduced virtual dimension DSU(2) = 1000 270s *** The total number of reduced MPS variables = 42088 270s *** Minimum energy encountered during all instructions = -109.099687575573 270s *** Minimum energy encountered during the last sweep = -109.099687575573 270s *** Maximum discarded weight during the last sweep = 0 270s ****************************************************************** 270s ******************************************** 270s *** 2-RDM and Correlations calculation *** 270s ******************************************** 271s N(N-1) = 90 271s Double trace of DMRG 2-RDM = 90.0000000000001 271s Econst + 0.5 * trace(2DM-A * Ham) = -109.099687575573 271s NOON of irrep Ag = [ 1.99138016939333 , 1.97745435178429 , 0.00881882832723102 , 0.00388042269321112 ]. 271s NOON of irrep B2g = [ 0.0590230249078491 ]. 271s NOON of irrep B3g = [ 0.0590230249078483 ]. 271s NOON of irrep B1u = [ 1.97882815432511 , 0.0197796460314329 , 0.00616290734172567 , 0.000472709373580226 ]. 271s NOON of irrep B2u = [ 1.9475883804572 ]. 271s NOON of irrep B3u = [ 1.9475883804572 ]. 271s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21039928046773 , 1.34276475236818 , 0.843681999448967 , 1.11065680509031 , 0.219549550727985 , 0.219549550727983 , 0.651846653704959 , 1.11454423407818 , 1.38528984303566 , 0.840595716062576 , 0.205893588660819 , 0.205893588660825 ]. 271s Idistance(0) = 8.1562198245959 271s Idistance(1) = 11.0509321252593 271s Idistance(2) = 19.671034601442 271s *************************************************** 271s *** Timing information 2-RDM and Correlations *** 271s *************************************************** 271s *** Elapsed wall time = 1.092108 seconds 271s *** |--> MPS gauge change = 0.00722 seconds 271s *** |--> Diagram calc = 0.249756 seconds 271s *** |--> Tensor update = 0.832438 seconds 271s *** |--> create = 0.110912 seconds 271s *** |--> destroy = 0.011036 seconds 271s *** |--> disk write = 0.094683 seconds 271s *** |--> disk read = 0.052893 seconds 271s *** |--> calc = 0.562537 seconds 271s *** Disk write bandwidth = 400.673467701518 MB/s 271s *** Disk read bandwidth = 717.239822705893 MB/s 271s *************************************************** 271s Info on DMRG::operators rm call to system: 0 271s DMRGSCF::construct_gradient : Norm of the gradient = 0.188132633383337 271s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 25 Davidson iterations. 271s DMRGSCF::augmentedHessianNR : Norm of the update = 0.501680996936793 271s EdmistonRuedenberg::Optimize : Cost function at start = 7.01284563880108 271s Cost function at stop = 7.43226221253521 271s Gradient norm = 4.60321536469814e-10 after 9 iterations. 271s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.31855611600094 271s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.240763659845066 271s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 271s 271s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 271s Copyright (C) 2013-2021 Sebastian Wouters 271s 271s This program is free software; you can redistribute it and/or modify 271s it under the terms of the GNU General Public License as published by 271s the Free Software Foundation; either version 2 of the License, or 271s (at your option) any later version. 271s 271s This program is distributed in the hope that it will be useful, 271s but WITHOUT ANY WARRANTY; without even the implied warranty of 271s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 271s GNU General Public License for more details. 271s 271s You should have received a copy of the GNU General Public License along 271s with this program; if not, write to the Free Software Foundation, Inc., 271s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 271s 272s Stats: nIt(DAVIDSON) = 8 272s Energy at sites (10, 11) is -102.756036908313 272s Stats: nIt(DAVIDSON) = 11 272s Energy at sites (9, 10) is -103.224019376961 272s Stats: nIt(DAVIDSON) = 19 272s Energy at sites (8, 9) is -104.229137603237 272s Stats: nIt(DAVIDSON) = 19 272s Energy at sites (7, 8) is -105.581376485523 273s Stats: nIt(DAVIDSON) = 24 273s Energy at sites (6, 7) is -107.940779052164 281s Stats: nIt(DAVIDSON) = 36 281s Energy at sites (5, 6) is -109.143302267313 282s Stats: nIt(DAVIDSON) = 9 282s Energy at sites (4, 5) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (3, 4) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (2, 3) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (1, 2) is -109.143312452715 283s ****************************************************************** 283s *** Information on left sweep 0 of instruction 0: 283s *** Elapsed wall time = 11.146616 seconds 283s *** |--> S.join = 0.003571 seconds 283s *** |--> S.solve = 10.749734 seconds 283s *** |--> S.split = 0.014983 seconds 283s *** |--> Tensor update = 0.377583 seconds 283s *** |--> create = 0.049881 seconds 283s *** |--> destroy = 0.003629 seconds 283s *** |--> disk write = 0.047687 seconds 283s *** |--> disk read = 0.022378 seconds 283s *** |--> calc = 0.253914 seconds 283s *** Disk write bandwidth = 397.488783262144 MB/s 283s *** Disk read bandwidth = 847.172359964656 MB/s 283s *** Minimum energy = -109.143312452715 283s *** Maximum discarded weight = 0 283s ****************************************************************** 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (0, 1) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (1, 2) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (2, 3) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (3, 4) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (4, 5) is -109.143312452715 283s Stats: nIt(DAVIDSON) = 1 283s Energy at sites (5, 6) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (6, 7) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (7, 8) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (8, 9) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (9, 10) is -109.143312452715 284s ****************************************************************** 284s *** Information on right sweep 0 of instruction 0: 284s *** Elapsed wall time = 0.899889 seconds 284s *** |--> S.join = 0.003596 seconds 284s *** |--> S.solve = 0.529373 seconds 284s *** |--> S.split = 0.01432 seconds 284s *** |--> Tensor update = 0.351815 seconds 284s *** |--> create = 0.050563 seconds 284s *** |--> destroy = 0.004038 seconds 284s *** |--> disk write = 0.044595 seconds 284s *** |--> disk read = 0.021911 seconds 284s *** |--> calc = 0.230605 seconds 284s *** Disk write bandwidth = 425.115440549143 MB/s 284s *** Disk read bandwidth = 865.092766529226 MB/s 284s *** Minimum energy = -109.143312452715 284s *** Maximum discarded weight = 0 284s *** Energy difference with respect to previous leftright sweep = 109.143312452715 284s ****************************************************************** 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (10, 11) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (9, 10) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (8, 9) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (7, 8) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (6, 7) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (5, 6) is -109.143312452715 284s Stats: nIt(DAVIDSON) = 1 284s Energy at sites (4, 5) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (3, 4) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (2, 3) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (1, 2) is -109.143312452715 285s ****************************************************************** 285s *** Information on left sweep 1 of instruction 0: 285s *** Elapsed wall time = 0.926263 seconds 285s *** |--> S.join = 0.003571 seconds 285s *** |--> S.solve = 0.534077 seconds 285s *** |--> S.split = 0.014975 seconds 285s *** |--> Tensor update = 0.373023 seconds 285s *** |--> create = 0.051113 seconds 285s *** |--> destroy = 0.003676 seconds 285s *** |--> disk write = 0.043307 seconds 285s *** |--> disk read = 0.022306 seconds 285s *** |--> calc = 0.252545 seconds 285s *** Disk write bandwidth = 437.690156497145 MB/s 285s *** Disk read bandwidth = 849.90688923559 MB/s 285s *** Minimum energy = -109.143312452715 285s *** Maximum discarded weight = 0 285s ****************************************************************** 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (0, 1) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (1, 2) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (2, 3) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (3, 4) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (4, 5) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (5, 6) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (6, 7) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (7, 8) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (8, 9) is -109.143312452715 285s Stats: nIt(DAVIDSON) = 1 285s Energy at sites (9, 10) is -109.143312452715 286s ****************************************************************** 286s *** Information on right sweep 1 of instruction 0: 286s *** Elapsed wall time = 0.89966 seconds 286s *** |--> S.join = 0.003629 seconds 286s *** |--> S.solve = 0.533076 seconds 286s *** |--> S.split = 0.014957 seconds 286s *** |--> Tensor update = 0.34763 seconds 286s *** |--> create = 0.049783 seconds 286s *** |--> destroy = 0.003436 seconds 286s *** |--> disk write = 0.043128 seconds 286s *** |--> disk read = 0.022461 seconds 286s *** |--> calc = 0.228754 seconds 286s *** Disk write bandwidth = 439.575752905052 MB/s 286s *** Disk read bandwidth = 843.909336513151 MB/s 286s *** Minimum energy = -109.143312452715 286s *** Maximum discarded weight = 0 286s *** Energy difference with respect to previous leftright sweep = 0 286s ****************************************************************** 286s *** Information on completed instruction 0: 286s *** The reduced virtual dimension DSU(2) = 500 286s *** The total number of reduced MPS variables = 42088 286s *** Minimum energy encountered during all instructions = -109.143312452715 286s *** Minimum energy encountered during the last sweep = -109.143312452715 286s *** Maximum discarded weight during the last sweep = 0 286s ****************************************************************** 286s Stats: nIt(DAVIDSON) = 6 286s Energy at sites (10, 11) is -109.143312452716 286s Stats: nIt(DAVIDSON) = 8 286s Energy at sites (9, 10) is -109.143312452719 286s Stats: nIt(DAVIDSON) = 9 286s Energy at sites (8, 9) is -109.143312452721 286s Stats: nIt(DAVIDSON) = 12 286s Energy at sites (7, 8) is -109.143312452724 286s Stats: nIt(DAVIDSON) = 14 286s Energy at sites (6, 7) is -109.143312452725 289s Stats: nIt(DAVIDSON) = 14 289s Energy at sites (5, 6) is -109.143312452727 291s Stats: nIt(DAVIDSON) = 8 291s Energy at sites (4, 5) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (3, 4) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (2, 3) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (1, 2) is -109.143312452728 291s ****************************************************************** 291s *** Information on left sweep 0 of instruction 1: 291s *** Elapsed wall time = 5.543814 seconds 291s *** |--> S.join = 0.003839 seconds 291s *** |--> S.solve = 5.149775 seconds 291s *** |--> S.split = 0.014347 seconds 291s *** |--> Tensor update = 0.375081 seconds 291s *** |--> create = 0.050781 seconds 291s *** |--> destroy = 0.003835 seconds 291s *** |--> disk write = 0.045199 seconds 291s *** |--> disk read = 0.021663 seconds 291s *** |--> calc = 0.253537 seconds 291s *** Disk write bandwidth = 419.368738410626 MB/s 291s *** Disk read bandwidth = 875.133779776073 MB/s 291s *** Minimum energy = -109.143312452728 291s *** Maximum discarded weight = 0 291s ****************************************************************** 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (0, 1) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (1, 2) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (2, 3) is -109.143312452727 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (3, 4) is -109.143312452728 291s Stats: nIt(DAVIDSON) = 1 291s Energy at sites (4, 5) is -109.143312452728 292s Stats: nIt(DAVIDSON) = 1 292s Energy at sites (5, 6) is -109.143312452728 292s Stats: nIt(DAVIDSON) = 1 292s Energy at sites (6, 7) is -109.143312452728 292s Stats: nIt(DAVIDSON) = 1 292s Energy at sites (7, 8) is -109.143312452727 292s Stats: nIt(DAVIDSON) = 1 292s Energy at sites (8, 9) is -109.143312452728 292s Stats: nIt(DAVIDSON) = 1 292s Energy at sites (9, 10) is -109.143312452728 292s ****************************************************************** 292s *** Information on right sweep 0 of instruction 1: 292s *** Elapsed wall time = 0.898126 seconds 292s *** |--> S.join = 0.003769 seconds 292s *** |--> S.solve = 0.526954 seconds 292s *** |--> S.split = 0.014865 seconds 292s *** |--> Tensor update = 0.35129 seconds 292s *** |--> create = 0.051302 seconds 292s *** |--> destroy = 0.003945 seconds 292s *** |--> disk write = 0.04398 seconds 292s *** |--> disk read = 0.023325 seconds 292s *** |--> calc = 0.22866 seconds 292s *** Disk write bandwidth = 431.060097118896 MB/s 292s *** Disk read bandwidth = 812.649415109191 MB/s 292s *** Minimum energy = -109.143312452728 292s *** Maximum discarded weight = 0 292s *** Energy difference with respect to previous leftright sweep = 1.25339738588082e-11 292s ****************************************************************** 292s *** Information on completed instruction 1: 292s *** The reduced virtual dimension DSU(2) = 1000 292s *** The total number of reduced MPS variables = 42088 292s *** Minimum energy encountered during all instructions = -109.143312452728 292s *** Minimum energy encountered during the last sweep = -109.143312452728 292s *** Maximum discarded weight during the last sweep = 0 292s ****************************************************************** 292s ******************************************** 292s *** 2-RDM and Correlations calculation *** 292s ******************************************** 293s N(N-1) = 90 293s Double trace of DMRG 2-RDM = 90.0000000000001 293s Econst + 0.5 * trace(2DM-A * Ham) = -109.143312452728 293s NOON of irrep Ag = [ 1.98934081800575 , 1.97543589340267 , 0.0099722413310699 , 0.00429459168749011 ]. 293s NOON of irrep B2g = [ 0.0716418903080293 ]. 293s NOON of irrep B3g = [ 0.0716418903084157 ]. 293s NOON of irrep B1u = [ 1.97776037620516 , 0.0224295801807158 , 0.0074195354989855 , 0.000592114462932552 ]. 293s NOON of irrep B2u = [ 1.93473553430401 ]. 293s NOON of irrep B3u = [ 1.93473553430479 ]. 293s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21603404573332 , 1.35495486999254 , 1.17745864479827 , 0.911363901454935 , 0.255601236521174 , 0.255601236522657 , 0.693543029634092 , 1.13226800412482 , 1.38170397634685 , 0.689762986737666 , 0.243176982773302 , 0.243176982771039 ]. 293s Idistance(0) = 8.76697176564317 293s Idistance(1) = 11.6059903460508 293s Idistance(2) = 19.8581211321023 293s *************************************************** 293s *** Timing information 2-RDM and Correlations *** 293s *************************************************** 293s *** Elapsed wall time = 1.094542 seconds 293s *** |--> MPS gauge change = 0.006966 seconds 293s *** |--> Diagram calc = 0.251878 seconds 293s *** |--> Tensor update = 0.833267 seconds 293s *** |--> create = 0.110564 seconds 293s *** |--> destroy = 0.011578 seconds 293s *** |--> disk write = 0.092551 seconds 293s *** |--> disk read = 0.051275 seconds 293s *** |--> calc = 0.566948 seconds 293s *** Disk write bandwidth = 409.903360767391 MB/s 293s *** Disk read bandwidth = 739.872568354614 MB/s 293s *************************************************** 293s Info on DMRG::operators rm call to system: 0 293s DMRGSCF::construct_gradient : Norm of the gradient = 0.0354928626293805 293s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 30 Davidson iterations. 293s DMRGSCF::augmentedHessianNR : Norm of the update = 0.590986947326131 293s EdmistonRuedenberg::Optimize : Cost function at start = 6.91069509288057 293s Cost function at stop = 7.72294718493001 293s Gradient norm = 2.19137096571738e-11 after 12 iterations. 293s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.53398919780328 293s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.424062558190744 293s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 293s 293s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 293s Copyright (C) 2013-2021 Sebastian Wouters 293s 293s This program is free software; you can redistribute it and/or modify 293s it under the terms of the GNU General Public License as published by 293s the Free Software Foundation; either version 2 of the License, or 293s (at your option) any later version. 293s 293s This program is distributed in the hope that it will be useful, 293s but WITHOUT ANY WARRANTY; without even the implied warranty of 293s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 293s GNU General Public License for more details. 293s 293s You should have received a copy of the GNU General Public License along 293s with this program; if not, write to the Free Software Foundation, Inc., 293s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 293s 293s Stats: nIt(DAVIDSON) = 8 293s Energy at sites (10, 11) is -102.380250180417 293s Stats: nIt(DAVIDSON) = 16 293s Energy at sites (9, 10) is -102.490152323779 293s Stats: nIt(DAVIDSON) = 26 293s Energy at sites (8, 9) is -103.831768108985 294s Stats: nIt(DAVIDSON) = 15 294s Energy at sites (7, 8) is -105.521481025938 295s Stats: nIt(DAVIDSON) = 26 295s Energy at sites (6, 7) is -107.765934031642 302s Stats: nIt(DAVIDSON) = 32 302s Energy at sites (5, 6) is -109.149367486944 304s Stats: nIt(DAVIDSON) = 11 304s Energy at sites (4, 5) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (3, 4) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (2, 3) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (1, 2) is -109.149378607071 304s ****************************************************************** 304s *** Information on left sweep 0 of instruction 0: 304s *** Elapsed wall time = 10.48203 seconds 304s *** |--> S.join = 0.003697 seconds 304s *** |--> S.solve = 10.091314 seconds 304s *** |--> S.split = 0.014564 seconds 304s *** |--> Tensor update = 0.371565 seconds 304s *** |--> create = 0.049545 seconds 304s *** |--> destroy = 0.003846 seconds 304s *** |--> disk write = 0.043579 seconds 304s *** |--> disk read = 0.022557 seconds 304s *** |--> calc = 0.251959 seconds 304s *** Disk write bandwidth = 434.958296597487 MB/s 304s *** Disk read bandwidth = 840.449664019553 MB/s 304s *** Minimum energy = -109.149378607071 304s *** Maximum discarded weight = 0 304s ****************************************************************** 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (0, 1) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (1, 2) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (2, 3) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (3, 4) is -109.149378607071 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (4, 5) is -109.14937860707 304s Stats: nIt(DAVIDSON) = 1 304s Energy at sites (5, 6) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (6, 7) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (7, 8) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (8, 9) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (9, 10) is -109.149378607071 305s ****************************************************************** 305s *** Information on right sweep 0 of instruction 0: 305s *** Elapsed wall time = 0.893262 seconds 305s *** |--> S.join = 0.003748 seconds 305s *** |--> S.solve = 0.526773 seconds 305s *** |--> S.split = 0.014796 seconds 305s *** |--> Tensor update = 0.347071 seconds 305s *** |--> create = 0.049783 seconds 305s *** |--> destroy = 0.003668 seconds 305s *** |--> disk write = 0.043237 seconds 305s *** |--> disk read = 0.022621 seconds 305s *** |--> calc = 0.227641 seconds 305s *** Disk write bandwidth = 438.467587281473 MB/s 305s *** Disk read bandwidth = 837.940303586131 MB/s 305s *** Minimum energy = -109.149378607071 305s *** Maximum discarded weight = 0 305s *** Energy difference with respect to previous leftright sweep = 109.149378607071 305s ****************************************************************** 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (10, 11) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (9, 10) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (8, 9) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (7, 8) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (6, 7) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (5, 6) is -109.149378607071 305s Stats: nIt(DAVIDSON) = 1 305s Energy at sites (4, 5) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (3, 4) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (2, 3) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (1, 2) is -109.149378607071 306s ****************************************************************** 306s *** Information on left sweep 1 of instruction 0: 306s *** Elapsed wall time = 0.92302 seconds 306s *** |--> S.join = 0.003518 seconds 306s *** |--> S.solve = 0.530862 seconds 306s *** |--> S.split = 0.014539 seconds 306s *** |--> Tensor update = 0.373266 seconds 306s *** |--> create = 0.050422 seconds 306s *** |--> destroy = 0.003982 seconds 306s *** |--> disk write = 0.043326 seconds 306s *** |--> disk read = 0.02203 seconds 306s *** |--> calc = 0.253392 seconds 306s *** Disk write bandwidth = 437.498213715134 MB/s 306s *** Disk read bandwidth = 860.55483755284 MB/s 306s *** Minimum energy = -109.149378607071 306s *** Maximum discarded weight = 0 306s ****************************************************************** 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (0, 1) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (1, 2) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (2, 3) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (3, 4) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (4, 5) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (5, 6) is -109.149378607071 306s Stats: nIt(DAVIDSON) = 1 306s Energy at sites (6, 7) is -109.149378607071 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (7, 8) is -109.149378607071 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (8, 9) is -109.149378607071 307s Stats: nIt(DAVIDSON) = 1 307s Energy at sites (9, 10) is -109.149378607071 307s ****************************************************************** 307s *** Information on right sweep 1 of instruction 0: 307s *** Elapsed wall time = 0.904088 seconds 307s *** |--> S.join = 0.003895 seconds 307s *** |--> S.solve = 0.531345 seconds 307s *** |--> S.split = 0.014808 seconds 307s *** |--> Tensor update = 0.353148 seconds 307s *** |--> create = 0.051148 seconds 307s *** |--> destroy = 0.003765 seconds 307s *** |--> disk write = 0.043642 seconds 307s *** |--> disk read = 0.022745 seconds 307s *** |--> calc = 0.231778 seconds 307s *** Disk write bandwidth = 434.398585566405 MB/s 307s *** Disk read bandwidth = 833.37206451624 MB/s 307s *** Minimum energy = -109.149378607071 307s *** Maximum discarded weight = 0 307s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 307s ****************************************************************** 307s *** Information on completed instruction 0: 307s *** The reduced virtual dimension DSU(2) = 500 307s *** The total number of reduced MPS variables = 42088 307s *** Minimum energy encountered during all instructions = -109.149378607071 307s *** Minimum energy encountered during the last sweep = -109.149378607071 307s *** Maximum discarded weight during the last sweep = 0 307s ****************************************************************** 307s Stats: nIt(DAVIDSON) = 6 307s Energy at sites (10, 11) is -109.149378607072 307s Stats: nIt(DAVIDSON) = 8 307s Energy at sites (9, 10) is -109.149378607075 307s Stats: nIt(DAVIDSON) = 8 307s Energy at sites (8, 9) is -109.149378607076 307s Stats: nIt(DAVIDSON) = 10 307s Energy at sites (7, 8) is -109.149378607077 307s Stats: nIt(DAVIDSON) = 15 307s Energy at sites (6, 7) is -109.14937860708 311s Stats: nIt(DAVIDSON) = 15 311s Energy at sites (5, 6) is -109.149378607082 312s Stats: nIt(DAVIDSON) = 9 312s Energy at sites (4, 5) is -109.149378607082 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (3, 4) is -109.149378607082 312s Stats: nIt(DAVIDSON) = 1 312s Energy at sites (2, 3) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (1, 2) is -109.149378607082 313s ****************************************************************** 313s *** Information on left sweep 0 of instruction 1: 313s *** Elapsed wall time = 5.92818 seconds 313s *** |--> S.join = 0.003643 seconds 313s *** |--> S.solve = 5.537066 seconds 313s *** |--> S.split = 0.015128 seconds 313s *** |--> Tensor update = 0.37173 seconds 313s *** |--> create = 0.050853 seconds 313s *** |--> destroy = 0.003781 seconds 313s *** |--> disk write = 0.043242 seconds 313s *** |--> disk read = 0.022124 seconds 313s *** |--> calc = 0.251658 seconds 313s *** Disk write bandwidth = 438.348078428886 MB/s 313s *** Disk read bandwidth = 856.898529709323 MB/s 313s *** Minimum energy = -109.149378607082 313s *** Maximum discarded weight = 0 313s ****************************************************************** 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (0, 1) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (1, 2) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (2, 3) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (3, 4) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (4, 5) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (5, 6) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (6, 7) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (7, 8) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (8, 9) is -109.149378607082 313s Stats: nIt(DAVIDSON) = 1 313s Energy at sites (9, 10) is -109.149378607082 313s ****************************************************************** 313s *** Information on right sweep 0 of instruction 1: 313s *** Elapsed wall time = 0.891237 seconds 313s *** |--> S.join = 0.003518 seconds 313s *** |--> S.solve = 0.524179 seconds 313s *** |--> S.split = 0.014352 seconds 313s *** |--> Tensor update = 0.347938 seconds 313s *** |--> create = 0.050544 seconds 313s *** |--> destroy = 0.003709 seconds 313s *** |--> disk write = 0.043438 seconds 313s *** |--> disk read = 0.022931 seconds 313s *** |--> calc = 0.227239 seconds 313s *** Disk write bandwidth = 436.438672850708 MB/s 313s *** Disk read bandwidth = 826.612341695601 MB/s 313s *** Minimum energy = -109.149378607082 313s *** Maximum discarded weight = 0 313s *** Energy difference with respect to previous leftright sweep = 1.15960574476048e-11 313s ****************************************************************** 313s *** Information on completed instruction 1: 313s *** The reduced virtual dimension DSU(2) = 1000 313s *** The total number of reduced MPS variables = 42088 313s *** Minimum energy encountered during all instructions = -109.149378607082 313s *** Minimum energy encountered during the last sweep = -109.149378607082 313s *** Maximum discarded weight during the last sweep = 0 313s ****************************************************************** 313s ******************************************** 313s *** 2-RDM and Correlations calculation *** 313s ******************************************** 314s N(N-1) = 90 314s Double trace of DMRG 2-RDM = 90 314s Econst + 0.5 * trace(2DM-A * Ham) = -109.149378607082 314s NOON of irrep Ag = [ 1.98861892590056 , 1.97502820964013 , 0.00988280515735917 , 0.00514180126115171 ]. 314s NOON of irrep B2g = [ 0.0701062703849431 ]. 314s NOON of irrep B3g = [ 0.070106270383845 ]. 314s NOON of irrep B1u = [ 1.97758596088569 , 0.0231015581168207 , 0.00746073420892018 , 0.00158782268133895 ]. 314s NOON of irrep B2u = [ 1.93568982069017 ]. 314s NOON of irrep B3u = [ 1.93568982068907 ]. 314s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.21613974547627 , 1.37140388854438 , 1.28223534091127 , 1.01810798404655 , 0.252505064490218 , 0.252505064488163 , 1.18520320733504 , 0.872667193530714 , 1.38495216266836 , 0.427093499405899 , 0.241122234987508 , 0.241122234989642 ]. 314s Idistance(0) = 8.80571697753588 314s Idistance(1) = 12.3226220369321 314s Idistance(2) = 21.9944373187249 314s *************************************************** 314s *** Timing information 2-RDM and Correlations *** 314s *************************************************** 314s *** Elapsed wall time = 1.08805 seconds 314s *** |--> MPS gauge change = 0.007058 seconds 314s *** |--> Diagram calc = 0.249761 seconds 314s *** |--> Tensor update = 0.827945 seconds 314s *** |--> create = 0.111133 seconds 314s *** |--> destroy = 0.011161 seconds 314s *** |--> disk write = 0.092867 seconds 314s *** |--> disk read = 0.051416 seconds 314s *** |--> calc = 0.561025 seconds 314s *** Disk write bandwidth = 408.508576161422 MB/s 314s *** Disk read bandwidth = 737.843588423503 MB/s 314s *************************************************** 315s Info on DMRG::operators rm call to system: 0 315s DMRGSCF::construct_gradient : Norm of the gradient = 0.00796125590949238 315s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 315s DMRGSCF::augmentedHessianNR : Norm of the update = 0.376323831957863 315s EdmistonRuedenberg::Optimize : Cost function at start = 7.41265218171689 315s Cost function at stop = 7.87707191101544 315s Gradient norm = 3.07872709375141e-15 after 8 iterations. 315s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.830956485749492 315s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.56858268280012 315s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 315s 315s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 315s Copyright (C) 2013-2021 Sebastian Wouters 315s 315s This program is free software; you can redistribute it and/or modify 315s it under the terms of the GNU General Public License as published by 315s the Free Software Foundation; either version 2 of the License, or 315s (at your option) any later version. 315s 315s This program is distributed in the hope that it will be useful, 315s but WITHOUT ANY WARRANTY; without even the implied warranty of 315s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 315s GNU General Public License for more details. 315s 315s You should have received a copy of the GNU General Public License along 315s with this program; if not, write to the Free Software Foundation, Inc., 315s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 315s 315s Stats: nIt(DAVIDSON) = 7 315s Energy at sites (10, 11) is -102.265581443009 315s Stats: nIt(DAVIDSON) = 11 315s Energy at sites (9, 10) is -102.521275741742 315s Stats: nIt(DAVIDSON) = 23 315s Energy at sites (8, 9) is -104.239986649352 315s Stats: nIt(DAVIDSON) = 17 315s Energy at sites (7, 8) is -105.134785303862 316s Stats: nIt(DAVIDSON) = 27 316s Energy at sites (6, 7) is -107.613419472389 324s Stats: nIt(DAVIDSON) = 36 324s Energy at sites (5, 6) is -109.150906572555 326s Stats: nIt(DAVIDSON) = 11 326s Energy at sites (4, 5) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.15091417259 326s ****************************************************************** 326s *** Information on left sweep 0 of instruction 0: 326s *** Elapsed wall time = 11.441877 seconds 326s *** |--> S.join = 0.00374 seconds 326s *** |--> S.solve = 11.049661 seconds 326s *** |--> S.split = 0.014889 seconds 326s *** |--> Tensor update = 0.37271 seconds 326s *** |--> create = 0.050307 seconds 326s *** |--> destroy = 0.003591 seconds 326s *** |--> disk write = 0.044561 seconds 326s *** |--> disk read = 0.022017 seconds 326s *** |--> calc = 0.252169 seconds 326s *** Disk write bandwidth = 425.373030394782 MB/s 326s *** Disk read bandwidth = 861.06295459368 MB/s 326s *** Minimum energy = -109.15091417259 326s *** Maximum discarded weight = 0 326s ****************************************************************** 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (0, 1) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (1, 2) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (2, 3) is -109.15091417259 326s Stats: nIt(DAVIDSON) = 1 326s Energy at sites (3, 4) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (4, 5) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (5, 6) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (6, 7) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (7, 8) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (8, 9) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (9, 10) is -109.15091417259 327s ****************************************************************** 327s *** Information on right sweep 0 of instruction 0: 327s *** Elapsed wall time = 0.891562 seconds 327s *** |--> S.join = 0.003589 seconds 327s *** |--> S.solve = 0.526394 seconds 327s *** |--> S.split = 0.014496 seconds 327s *** |--> Tensor update = 0.346275 seconds 327s *** |--> create = 0.050501 seconds 327s *** |--> destroy = 0.003637 seconds 327s *** |--> disk write = 0.041494 seconds 327s *** |--> disk read = 0.022342 seconds 327s *** |--> calc = 0.228223 seconds 327s *** Disk write bandwidth = 456.885888834267 MB/s 327s *** Disk read bandwidth = 848.404243461726 MB/s 327s *** Minimum energy = -109.15091417259 327s *** Maximum discarded weight = 0 327s *** Energy difference with respect to previous leftright sweep = 109.15091417259 327s ****************************************************************** 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (10, 11) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (9, 10) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (8, 9) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (7, 8) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 327s Energy at sites (6, 7) is -109.15091417259 327s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (5, 6) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (4, 5) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (3, 4) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (2, 3) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (1, 2) is -109.15091417259 328s ****************************************************************** 328s *** Information on left sweep 1 of instruction 0: 328s *** Elapsed wall time = 0.9158 seconds 328s *** |--> S.join = 0.003583 seconds 328s *** |--> S.solve = 0.527768 seconds 328s *** |--> S.split = 0.015229 seconds 328s *** |--> Tensor update = 0.368843 seconds 328s *** |--> create = 0.050393 seconds 328s *** |--> destroy = 0.003494 seconds 328s *** |--> disk write = 0.041798 seconds 328s *** |--> disk read = 0.021065 seconds 328s *** |--> calc = 0.252029 seconds 328s *** Disk write bandwidth = 453.491736624285 MB/s 328s *** Disk read bandwidth = 899.977359187708 MB/s 328s *** Minimum energy = -109.15091417259 328s *** Maximum discarded weight = 0 328s ****************************************************************** 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (0, 1) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (1, 2) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (2, 3) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (3, 4) is -109.15091417259 328s Stats: nIt(DAVIDSON) = 1 328s Energy at sites (4, 5) is -109.15091417259 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (5, 6) is -109.15091417259 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (6, 7) is -109.15091417259 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (7, 8) is -109.15091417259 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (8, 9) is -109.15091417259 329s Stats: nIt(DAVIDSON) = 1 329s Energy at sites (9, 10) is -109.15091417259 329s ****************************************************************** 329s *** Information on right sweep 1 of instruction 0: 329s *** Elapsed wall time = 0.876975 seconds 329s *** |--> S.join = 0.003475 seconds 329s *** |--> S.solve = 0.51721 seconds 329s *** |--> S.split = 0.014584 seconds 329s *** |--> Tensor update = 0.34138 seconds 329s *** |--> create = 0.049752 seconds 329s *** |--> destroy = 0.003091 seconds 329s *** |--> disk write = 0.040371 seconds 329s *** |--> disk read = 0.021367 seconds 329s *** |--> calc = 0.226735 seconds 329s *** Disk write bandwidth = 469.595082393031 MB/s 329s *** Disk read bandwidth = 887.117873703462 MB/s 329s *** Minimum energy = -109.15091417259 329s *** Maximum discarded weight = 0 329s *** Energy difference with respect to previous leftright sweep = 7.105427357601e-14 329s ****************************************************************** 329s *** Information on completed instruction 0: 329s *** The reduced virtual dimension DSU(2) = 500 329s *** The total number of reduced MPS variables = 42088 329s *** Minimum energy encountered during all instructions = -109.15091417259 329s *** Minimum energy encountered during the last sweep = -109.15091417259 329s *** Maximum discarded weight during the last sweep = 0 329s ****************************************************************** 329s Stats: nIt(DAVIDSON) = 6 329s Energy at sites (10, 11) is -109.150914172592 329s Stats: nIt(DAVIDSON) = 8 329s Energy at sites (9, 10) is -109.150914172595 329s Stats: nIt(DAVIDSON) = 9 329s Energy at sites (8, 9) is -109.150914172596 329s Stats: nIt(DAVIDSON) = 10 329s Energy at sites (7, 8) is -109.150914172597 330s Stats: nIt(DAVIDSON) = 14 330s Energy at sites (6, 7) is -109.1509141726 333s Stats: nIt(DAVIDSON) = 14 333s Energy at sites (5, 6) is -109.150914172603 334s Stats: nIt(DAVIDSON) = 9 334s Energy at sites (4, 5) is -109.150914172603 334s Stats: nIt(DAVIDSON) = 1 334s Energy at sites (3, 4) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (2, 3) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (1, 2) is -109.150914172603 335s ****************************************************************** 335s *** Information on left sweep 0 of instruction 1: 335s *** Elapsed wall time = 5.651096 seconds 335s *** |--> S.join = 0.003576 seconds 335s *** |--> S.solve = 5.261743 seconds 335s *** |--> S.split = 0.01443 seconds 335s *** |--> Tensor update = 0.370643 seconds 335s *** |--> create = 0.050402 seconds 335s *** |--> destroy = 0.003495 seconds 335s *** |--> disk write = 0.043138 seconds 335s *** |--> disk read = 0.021452 seconds 335s *** |--> calc = 0.252089 seconds 335s *** Disk write bandwidth = 439.40487754235 MB/s 335s *** Disk read bandwidth = 883.741519265759 MB/s 335s *** Minimum energy = -109.150914172603 335s *** Maximum discarded weight = 0 335s ****************************************************************** 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (0, 1) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (1, 2) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (2, 3) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (3, 4) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (4, 5) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (5, 6) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (6, 7) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (7, 8) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (8, 9) is -109.150914172603 335s Stats: nIt(DAVIDSON) = 1 335s Energy at sites (9, 10) is -109.150914172603 335s ****************************************************************** 335s *** Information on right sweep 0 of instruction 1: 335s *** Elapsed wall time = 0.88027 seconds 335s *** |--> S.join = 0.003515 seconds 335s *** |--> S.solve = 0.517627 seconds 335s *** |--> S.split = 0.014197 seconds 335s *** |--> Tensor update = 0.344461 seconds 335s *** |--> create = 0.050314 seconds 335s *** |--> destroy = 0.003473 seconds 335s *** |--> disk write = 0.041051 seconds 335s *** |--> disk read = 0.021523 seconds 335s *** |--> calc = 0.228033 seconds 335s *** Disk write bandwidth = 461.816352130011 MB/s 335s *** Disk read bandwidth = 880.687989937364 MB/s 335s *** Minimum energy = -109.150914172603 335s *** Maximum discarded weight = 0 335s *** Energy difference with respect to previous leftright sweep = 1.33866251417203e-11 335s ****************************************************************** 335s *** Information on completed instruction 1: 335s *** The reduced virtual dimension DSU(2) = 1000 335s *** The total number of reduced MPS variables = 42088 335s *** Minimum energy encountered during all instructions = -109.150914172603 335s *** Minimum energy encountered during the last sweep = -109.150914172603 335s *** Maximum discarded weight during the last sweep = 0 335s ****************************************************************** 335s ******************************************** 335s *** 2-RDM and Correlations calculation *** 335s ******************************************** 336s N(N-1) = 90 336s Double trace of DMRG 2-RDM = 90.0000000000001 336s Econst + 0.5 * trace(2DM-A * Ham) = -109.150914172603 336s NOON of irrep Ag = [ 1.98864246342468 , 1.97519337912829 , 0.00985677964938891 , 0.00495862581958825 ]. 336s NOON of irrep B2g = [ 0.0698373260715073 ]. 336s NOON of irrep B3g = [ 0.0698373260715488 ]. 336s NOON of irrep B1u = [ 1.97763471148055 , 0.0232962910517817 , 0.00728450233039723 , 0.00165114695592423 ]. 336s NOON of irrep B2u = [ 1.93590372400816 ]. 336s NOON of irrep B3u = [ 1.9359037240082 ]. 337s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.05815443539305 , 1.32233847826274 , 1.37743596601425 , 1.20957616734179 , 0.251680292831171 , 0.251680292831225 , 0.997129133871368 , 1.23868729803734 , 1.38041394514322 , 0.274752993047493 , 0.240397040766999 , 0.240397040766956 ]. 337s Idistance(0) = 8.87873562157866 337s Idistance(1) = 11.8185570002655 337s Idistance(2) = 20.4673314652133 337s *************************************************** 337s *** Timing information 2-RDM and Correlations *** 337s *************************************************** 337s *** Elapsed wall time = 1.081014 seconds 337s *** |--> MPS gauge change = 0.00689 seconds 337s *** |--> Diagram calc = 0.250891 seconds 337s *** |--> Tensor update = 0.821175 seconds 337s *** |--> create = 0.110792 seconds 337s *** |--> destroy = 0.009681 seconds 337s *** |--> disk write = 0.090502 seconds 337s *** |--> disk read = 0.049774 seconds 337s *** |--> calc = 0.560098 seconds 337s *** Disk write bandwidth = 419.183730109642 MB/s 337s *** Disk read bandwidth = 762.184392300856 MB/s 337s *************************************************** 337s Info on DMRG::operators rm call to system: 0 337s DMRGSCF::construct_gradient : Norm of the gradient = 0.00316691925741218 337s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 337s DMRGSCF::augmentedHessianNR : Norm of the update = 0.107789149153372 337s EdmistonRuedenberg::Optimize : Cost function at start = 7.3559340696719 337s Cost function at stop = 7.91403326247026 337s Gradient norm = 3.55448848040988e-09 after 8 iterations. 337s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.694502213403652 337s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.557031480585704 337s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 337s 337s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 337s Copyright (C) 2013-2021 Sebastian Wouters 337s 337s This program is free software; you can redistribute it and/or modify 337s it under the terms of the GNU General Public License as published by 337s the Free Software Foundation; either version 2 of the License, or 337s (at your option) any later version. 337s 337s This program is distributed in the hope that it will be useful, 337s but WITHOUT ANY WARRANTY; without even the implied warranty of 337s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 337s GNU General Public License for more details. 337s 337s You should have received a copy of the GNU General Public License along 337s with this program; if not, write to the Free Software Foundation, Inc., 337s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 337s 337s Stats: nIt(DAVIDSON) = 7 337s Energy at sites (10, 11) is -101.175935198721 337s Stats: nIt(DAVIDSON) = 13 337s Energy at sites (9, 10) is -101.673302765029 337s Stats: nIt(DAVIDSON) = 18 337s Energy at sites (8, 9) is -103.102701321779 337s Stats: nIt(DAVIDSON) = 19 337s Energy at sites (7, 8) is -105.850886028592 338s Stats: nIt(DAVIDSON) = 29 338s Energy at sites (6, 7) is -107.638893794076 346s Stats: nIt(DAVIDSON) = 38 346s Energy at sites (5, 6) is -109.151027126327 348s Stats: nIt(DAVIDSON) = 11 348s Energy at sites (4, 5) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (3, 4) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (2, 3) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (1, 2) is -109.151034664751 349s ****************************************************************** 349s *** Information on left sweep 0 of instruction 0: 349s *** Elapsed wall time = 11.797706 seconds 349s *** |--> S.join = 0.003494 seconds 349s *** |--> S.solve = 11.411905 seconds 349s *** |--> S.split = 0.014373 seconds 349s *** |--> Tensor update = 0.366937 seconds 349s *** |--> create = 0.049933 seconds 349s *** |--> destroy = 0.003619 seconds 349s *** |--> disk write = 0.041026 seconds 349s *** |--> disk read = 0.02111 seconds 349s *** |--> calc = 0.251186 seconds 349s *** Disk write bandwidth = 462.025242710034 MB/s 349s *** Disk read bandwidth = 898.058885423452 MB/s 349s *** Minimum energy = -109.151034664751 349s *** Maximum discarded weight = 0 349s ****************************************************************** 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (0, 1) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (1, 2) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (2, 3) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (3, 4) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (4, 5) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (5, 6) is -109.151034664751 349s Stats: nIt(DAVIDSON) = 1 349s Energy at sites (6, 7) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (7, 8) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (8, 9) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (9, 10) is -109.151034664751 350s ****************************************************************** 350s *** Information on right sweep 0 of instruction 0: 350s *** Elapsed wall time = 0.886232 seconds 350s *** |--> S.join = 0.003661 seconds 350s *** |--> S.solve = 0.522885 seconds 350s *** |--> S.split = 0.014479 seconds 350s *** |--> Tensor update = 0.344629 seconds 350s *** |--> create = 0.049952 seconds 350s *** |--> destroy = 0.003298 seconds 350s *** |--> disk write = 0.041545 seconds 350s *** |--> disk read = 0.021588 seconds 350s *** |--> calc = 0.228172 seconds 350s *** Disk write bandwidth = 456.325022777447 MB/s 350s *** Disk read bandwidth = 878.036298287098 MB/s 350s *** Minimum energy = -109.151034664751 350s *** Maximum discarded weight = 0 350s *** Energy difference with respect to previous leftright sweep = 109.151034664751 350s ****************************************************************** 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (10, 11) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (9, 10) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (8, 9) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (7, 8) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (6, 7) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (5, 6) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (4, 5) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (3, 4) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (2, 3) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (1, 2) is -109.151034664751 350s ****************************************************************** 350s *** Information on left sweep 1 of instruction 0: 350s *** Elapsed wall time = 0.914033 seconds 350s *** |--> S.join = 0.00351 seconds 350s *** |--> S.solve = 0.525973 seconds 350s *** |--> S.split = 0.014548 seconds 350s *** |--> Tensor update = 0.369388 seconds 350s *** |--> create = 0.050048 seconds 350s *** |--> destroy = 0.003345 seconds 350s *** |--> disk write = 0.041931 seconds 350s *** |--> disk read = 0.021424 seconds 350s *** |--> calc = 0.252539 seconds 350s *** Disk write bandwidth = 452.053316339269 MB/s 350s *** Disk read bandwidth = 884.896521251356 MB/s 350s *** Minimum energy = -109.151034664751 350s *** Maximum discarded weight = 0 350s ****************************************************************** 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (0, 1) is -109.151034664751 350s Stats: nIt(DAVIDSON) = 1 350s Energy at sites (1, 2) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (2, 3) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (3, 4) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (4, 5) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (5, 6) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (6, 7) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (7, 8) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (8, 9) is -109.151034664751 351s Stats: nIt(DAVIDSON) = 1 351s Energy at sites (9, 10) is -109.151034664751 351s ****************************************************************** 351s *** Information on right sweep 1 of instruction 0: 351s *** Elapsed wall time = 0.896375 seconds 351s *** |--> S.join = 0.003509 seconds 351s *** |--> S.solve = 0.52966 seconds 351s *** |--> S.split = 0.014777 seconds 351s *** |--> Tensor update = 0.3473 seconds 351s *** |--> create = 0.050392 seconds 351s *** |--> destroy = 0.003437 seconds 351s *** |--> disk write = 0.042454 seconds 351s *** |--> disk read = 0.021738 seconds 351s *** |--> calc = 0.229203 seconds 351s *** Disk write bandwidth = 446.554460623005 MB/s 351s *** Disk read bandwidth = 871.977532773109 MB/s 351s *** Minimum energy = -109.151034664751 351s *** Maximum discarded weight = 0 351s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 351s ****************************************************************** 351s *** Information on completed instruction 0: 351s *** The reduced virtual dimension DSU(2) = 500 351s *** The total number of reduced MPS variables = 42088 351s *** Minimum energy encountered during all instructions = -109.151034664751 351s *** Minimum energy encountered during the last sweep = -109.151034664751 351s *** Maximum discarded weight during the last sweep = 0 351s ****************************************************************** 351s Stats: nIt(DAVIDSON) = 6 351s Energy at sites (10, 11) is -109.151034664753 351s Stats: nIt(DAVIDSON) = 8 351s Energy at sites (9, 10) is -109.151034664755 351s Stats: nIt(DAVIDSON) = 9 351s Energy at sites (8, 9) is -109.151034664756 352s Stats: nIt(DAVIDSON) = 11 352s Energy at sites (7, 8) is -109.151034664757 352s Stats: nIt(DAVIDSON) = 15 352s Energy at sites (6, 7) is -109.151034664759 355s Stats: nIt(DAVIDSON) = 15 355s Energy at sites (5, 6) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 8 357s Energy at sites (4, 5) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -109.151034664763 357s ****************************************************************** 357s *** Information on left sweep 0 of instruction 1: 357s *** Elapsed wall time = 5.747023 seconds 357s *** |--> S.join = 0.00364200000000005 seconds 357s *** |--> S.solve = 5.359231 seconds 357s *** |--> S.split = 0.014482 seconds 357s *** |--> Tensor update = 0.368742 seconds 357s *** |--> create = 0.050198 seconds 357s *** |--> destroy = 0.003758 seconds 357s *** |--> disk write = 0.042858 seconds 357s *** |--> disk read = 0.021326 seconds 357s *** |--> calc = 0.250482 seconds 357s *** Disk write bandwidth = 442.275598661204 MB/s 357s *** Disk read bandwidth = 888.962912467836 MB/s 357s *** Minimum energy = -109.151034664763 357s *** Maximum discarded weight = 0 357s ****************************************************************** 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (0, 1) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (1, 2) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (2, 3) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (3, 4) is -109.151034664763 357s Stats: nIt(DAVIDSON) = 1 357s Energy at sites (4, 5) is -109.151034664763 358s Stats: nIt(DAVIDSON) = 1 358s Energy at sites (5, 6) is -109.151034664763 358s Stats: nIt(DAVIDSON) = 1 358s Energy at sites (6, 7) is -109.151034664763 358s Stats: nIt(DAVIDSON) = 1 358s Energy at sites (7, 8) is -109.151034664763 358s Stats: nIt(DAVIDSON) = 1 358s Energy at sites (8, 9) is -109.151034664763 358s Stats: nIt(DAVIDSON) = 1 358s Energy at sites (9, 10) is -109.151034664763 358s ****************************************************************** 358s *** Information on right sweep 0 of instruction 1: 358s *** Elapsed wall time = 0.884522 seconds 358s *** |--> S.join = 0.003431 seconds 358s *** |--> S.solve = 0.521557 seconds 358s *** |--> S.split = 0.014964 seconds 358s *** |--> Tensor update = 0.343833 seconds 358s *** |--> create = 0.049863 seconds 358s *** |--> destroy = 0.003479 seconds 358s *** |--> disk write = 0.040933 seconds 358s *** |--> disk read = 0.021907 seconds 358s *** |--> calc = 0.227587 seconds 358s *** Disk write bandwidth = 463.147657667141 MB/s 358s *** Disk read bandwidth = 865.250723851822 MB/s 358s *** Minimum energy = -109.151034664763 358s *** Maximum discarded weight = 0 358s *** Energy difference with respect to previous leftright sweep = 1.16244791570352e-11 358s ****************************************************************** 358s *** Information on completed instruction 1: 358s *** The reduced virtual dimension DSU(2) = 1000 358s *** The total number of reduced MPS variables = 42088 358s *** Minimum energy encountered during all instructions = -109.151034664763 358s *** Minimum energy encountered during the last sweep = -109.151034664763 358s *** Maximum discarded weight during the last sweep = 0 358s ****************************************************************** 358s ******************************************** 358s *** 2-RDM and Correlations calculation *** 358s ******************************************** 359s N(N-1) = 90 359s Double trace of DMRG 2-RDM = 90 359s Econst + 0.5 * trace(2DM-A * Ham) = -109.151034664763 359s NOON of irrep Ag = [ 1.98869660454194 , 1.97530844266304 , 0.00985101901672463 , 0.00479449839438709 ]. 359s NOON of irrep B2g = [ 0.0697683231357447 ]. 359s NOON of irrep B3g = [ 0.0697683231352818 ]. 359s NOON of irrep B1u = [ 1.97772256216892 , 0.0233101297818916 , 0.00722894183475486 , 0.00160659948503966 ]. 359s NOON of irrep B2u = [ 1.93597227792129 ]. 359s NOON of irrep B3u = [ 1.93597227792097 ]. 359s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07075695776187 , 1.33488141752119 , 1.3792398029821 , 1.20569415822402 , 0.251426440777234 , 0.251426440775615 , 1.03706350967361 , 1.36923057982495 , 1.26780150052545 , 0.232057487176893 , 0.240142752201722 , 0.240142752203075 ]. 359s Idistance(0) = 8.93895094245863 359s Idistance(1) = 11.681513143413 359s Idistance(2) = 19.8834148389251 359s *************************************************** 359s *** Timing information 2-RDM and Correlations *** 359s *************************************************** 359s *** Elapsed wall time = 1.073885 seconds 359s *** |--> MPS gauge change = 0.006728 seconds 359s *** |--> Diagram calc = 0.248402 seconds 359s *** |--> Tensor update = 0.816371 seconds 359s *** |--> create = 0.109818 seconds 359s *** |--> destroy = 0.010792 seconds 359s *** |--> disk write = 0.087565 seconds 359s *** |--> disk read = 0.048689 seconds 359s *** |--> calc = 0.559186 seconds 359s *** Disk write bandwidth = 433.243487036862 MB/s 359s *** Disk read bandwidth = 779.169133528781 MB/s 359s *************************************************** 359s Info on DMRG::operators rm call to system: 0 359s DMRGSCF::construct_gradient : Norm of the gradient = 0.00110388128234689 359s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 359s DMRGSCF::augmentedHessianNR : Norm of the update = 0.0220821246451406 359s EdmistonRuedenberg::Optimize : Cost function at start = 7.33234413723255 359s Cost function at stop = 7.9210545305272 359s Gradient norm = 1.00664101823204e-13 after 7 iterations. 359s EdmistonRuedenberg::FiedlerExchange : Cost function at start = 0.559435844223614 359s EdmistonRuedenberg::FiedlerExchange : Cost function at end = 0.559435844223614 359s DMRGSCF::solve : Rotated the active space to localized orbitals, sorted according to the exchange matrix. 359s 359s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 359s Copyright (C) 2013-2021 Sebastian Wouters 359s 359s This program is free software; you can redistribute it and/or modify 359s it under the terms of the GNU General Public License as published by 359s the Free Software Foundation; either version 2 of the License, or 359s (at your option) any later version. 359s 359s This program is distributed in the hope that it will be useful, 359s but WITHOUT ANY WARRANTY; without even the implied warranty of 359s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 359s GNU General Public License for more details. 359s 359s You should have received a copy of the GNU General Public License along 359s with this program; if not, write to the Free Software Foundation, Inc., 359s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 359s 359s Stats: nIt(DAVIDSON) = 7 359s Energy at sites (10, 11) is -101.412196633744 359s Stats: nIt(DAVIDSON) = 11 359s Energy at sites (9, 10) is -102.515323512983 359s Stats: nIt(DAVIDSON) = 18 359s Energy at sites (8, 9) is -103.249603330325 360s Stats: nIt(DAVIDSON) = 19 360s Energy at sites (7, 8) is -105.205659262253 361s Stats: nIt(DAVIDSON) = 27 361s Energy at sites (6, 7) is -107.59209913427 369s Stats: nIt(DAVIDSON) = 37 369s Energy at sites (5, 6) is -109.151035655362 370s Stats: nIt(DAVIDSON) = 10 370s Energy at sites (4, 5) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (3, 4) is -109.151042624482 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.151042624481 371s ****************************************************************** 371s *** Information on left sweep 0 of instruction 0: 371s *** Elapsed wall time = 11.315291 seconds 371s *** |--> S.join = 0.003557 seconds 371s *** |--> S.solve = 10.929613 seconds 371s *** |--> S.split = 0.014601 seconds 371s *** |--> Tensor update = 0.366197 seconds 371s *** |--> create = 0.049649 seconds 371s *** |--> destroy = 0.00347 seconds 371s *** |--> disk write = 0.041409 seconds 371s *** |--> disk read = 0.020943 seconds 371s *** |--> calc = 0.250662 seconds 371s *** Disk write bandwidth = 457.751880205315 MB/s 371s *** Disk read bandwidth = 905.220029188228 MB/s 371s *** Minimum energy = -109.151042624482 371s *** Maximum discarded weight = 0 371s ****************************************************************** 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (0, 1) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (1, 2) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (2, 3) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (3, 4) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (4, 5) is -109.151042624481 371s Stats: nIt(DAVIDSON) = 1 371s Energy at sites (5, 6) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (6, 7) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (7, 8) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (8, 9) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (9, 10) is -109.151042624481 372s ****************************************************************** 372s *** Information on right sweep 0 of instruction 0: 372s *** Elapsed wall time = 0.880845 seconds 372s *** |--> S.join = 0.003603 seconds 372s *** |--> S.solve = 0.520135 seconds 372s *** |--> S.split = 0.014209 seconds 372s *** |--> Tensor update = 0.342499 seconds 372s *** |--> create = 0.050133 seconds 372s *** |--> destroy = 0.003459 seconds 372s *** |--> disk write = 0.040584 seconds 372s *** |--> disk read = 0.021101 seconds 372s *** |--> calc = 0.227157 seconds 372s *** Disk write bandwidth = 467.130471892595 MB/s 372s *** Disk read bandwidth = 898.300915000326 MB/s 372s *** Minimum energy = -109.151042624481 372s *** Maximum discarded weight = 0 372s *** Energy difference with respect to previous leftright sweep = 109.151042624481 372s ****************************************************************** 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (10, 11) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (9, 10) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (8, 9) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (7, 8) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (6, 7) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (5, 6) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (4, 5) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (3, 4) is -109.151042624481 372s Stats: nIt(DAVIDSON) = 1 372s Energy at sites (2, 3) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (1, 2) is -109.151042624481 373s ****************************************************************** 373s *** Information on left sweep 1 of instruction 0: 373s *** Elapsed wall time = 0.907988 seconds 373s *** |--> S.join = 0.003472 seconds 373s *** |--> S.solve = 0.520646 seconds 373s *** |--> S.split = 0.014006 seconds 373s *** |--> Tensor update = 0.368934 seconds 373s *** |--> create = 0.050418 seconds 373s *** |--> destroy = 0.003473 seconds 373s *** |--> disk write = 0.042388 seconds 373s *** |--> disk read = 0.021131 seconds 373s *** |--> calc = 0.251425 seconds 373s *** Disk write bandwidth = 447.179569864629 MB/s 373s *** Disk read bandwidth = 897.166393984623 MB/s 373s *** Minimum energy = -109.151042624481 373s *** Maximum discarded weight = 0 373s ****************************************************************** 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (0, 1) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (1, 2) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (2, 3) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (3, 4) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (4, 5) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (5, 6) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (6, 7) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (7, 8) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (8, 9) is -109.151042624481 373s Stats: nIt(DAVIDSON) = 1 373s Energy at sites (9, 10) is -109.151042624481 373s ****************************************************************** 373s *** Information on right sweep 1 of instruction 0: 373s *** Elapsed wall time = 0.886826 seconds 373s *** |--> S.join = 0.003424 seconds 373s *** |--> S.solve = 0.521544 seconds 373s *** |--> S.split = 0.014537 seconds 373s *** |--> Tensor update = 0.3466 seconds 373s *** |--> create = 0.050673 seconds 373s *** |--> destroy = 0.003537 seconds 373s *** |--> disk write = 0.042265 seconds 373s *** |--> disk read = 0.022367 seconds 373s *** |--> calc = 0.22768 seconds 373s *** Disk write bandwidth = 448.551356235397 MB/s 373s *** Disk read bandwidth = 847.455966710862 MB/s 373s *** Minimum energy = -109.151042624481 373s *** Maximum discarded weight = 0 373s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 373s ****************************************************************** 373s *** Information on completed instruction 0: 373s *** The reduced virtual dimension DSU(2) = 500 373s *** The total number of reduced MPS variables = 42088 373s *** Minimum energy encountered during all instructions = -109.151042624482 373s *** Minimum energy encountered during the last sweep = -109.151042624481 373s *** Maximum discarded weight during the last sweep = 0 373s ****************************************************************** 373s Stats: nIt(DAVIDSON) = 6 373s Energy at sites (10, 11) is -109.151042624485 373s Stats: nIt(DAVIDSON) = 8 373s Energy at sites (9, 10) is -109.151042624491 373s Stats: nIt(DAVIDSON) = 9 373s Energy at sites (8, 9) is -109.151042624492 374s Stats: nIt(DAVIDSON) = 10 374s Energy at sites (7, 8) is -109.151042624493 374s Stats: nIt(DAVIDSON) = 15 374s Energy at sites (6, 7) is -109.151042624495 377s Stats: nIt(DAVIDSON) = 15 377s Energy at sites (5, 6) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 9 379s Energy at sites (4, 5) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (3, 4) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (2, 3) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (1, 2) is -109.151042624501 379s ****************************************************************** 379s *** Information on left sweep 0 of instruction 1: 379s *** Elapsed wall time = 5.884219 seconds 379s *** |--> S.join = 0.003571 seconds 379s *** |--> S.solve = 5.498621 seconds 379s *** |--> S.split = 0.014228 seconds 379s *** |--> Tensor update = 0.366983 seconds 379s *** |--> create = 0.0500090000000001 seconds 379s *** |--> destroy = 0.003486 seconds 379s *** |--> disk write = 0.04153 seconds 379s *** |--> disk read = 0.021407 seconds 379s *** |--> calc = 0.250483 seconds 379s *** Disk write bandwidth = 456.418194255282 MB/s 379s *** Disk read bandwidth = 885.599246568368 MB/s 379s *** Minimum energy = -109.151042624501 379s *** Maximum discarded weight = 0 379s ****************************************************************** 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (0, 1) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (1, 2) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (2, 3) is -109.151042624501 379s Stats: nIt(DAVIDSON) = 1 379s Energy at sites (3, 4) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (4, 5) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (5, 6) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (6, 7) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (7, 8) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (8, 9) is -109.151042624501 380s Stats: nIt(DAVIDSON) = 1 380s Energy at sites (9, 10) is -109.151042624501 380s ****************************************************************** 380s *** Information on right sweep 0 of instruction 1: 380s *** Elapsed wall time = 0.880446 seconds 380s *** |--> S.join = 0.00345 seconds 380s *** |--> S.solve = 0.519028 seconds 380s *** |--> S.split = 0.014208 seconds 380s *** |--> Tensor update = 0.343115 seconds 380s *** |--> create = 0.04997 seconds 380s *** |--> destroy = 0.003465 seconds 380s *** |--> disk write = 0.041129 seconds 380s *** |--> disk read = 0.021936 seconds 380s *** |--> calc = 0.226521 seconds 380s *** Disk write bandwidth = 460.940530314111 MB/s 380s *** Disk read bandwidth = 864.106838412741 MB/s 380s *** Minimum energy = -109.151042624501 380s *** Maximum discarded weight = 0 380s *** Energy difference with respect to previous leftright sweep = 1.92841298485291e-11 380s ****************************************************************** 380s *** Information on completed instruction 1: 380s *** The reduced virtual dimension DSU(2) = 1000 380s *** The total number of reduced MPS variables = 42088 380s *** Minimum energy encountered during all instructions = -109.151042624501 380s *** Minimum energy encountered during the last sweep = -109.151042624501 380s *** Maximum discarded weight during the last sweep = 0 380s ****************************************************************** 380s ******************************************** 380s *** 2-RDM and Correlations calculation *** 380s ******************************************** 381s N(N-1) = 90 381s Double trace of DMRG 2-RDM = 90.0000000000001 381s Econst + 0.5 * trace(2DM-A * Ham) = -109.151042624501 381s NOON of irrep Ag = [ 1.98870782892877 , 1.97534498486298 , 0.009847819564563 , 0.00473493288692054 ]. 381s NOON of irrep B2g = [ 0.0697543096208183 ]. 381s NOON of irrep B3g = [ 0.0697543096202184 ]. 381s NOON of irrep B1u = [ 1.97775023117628 , 0.0233165020522926 , 0.00721349789179041 , 0.00160000350594221 ]. 381s NOON of irrep B2u = [ 1.93598778994502 ]. 381s NOON of irrep B3u = [ 1.93598778994441 ]. 381s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746862974012 , 1.33875975828464 , 1.37979266035791 , 1.20424666010083 , 0.251370268447829 , 0.251370268446761 , 1.04227641950202 , 1.36623151241607 , 1.27402408072771 , 0.225833725192341 , 0.240083457731812 , 0.240083457732935 ]. 381s Idistance(0) = 8.93656918205553 381s Idistance(1) = 11.6738749220949 381s Idistance(2) = 19.8484496651035 381s *************************************************** 381s *** Timing information 2-RDM and Correlations *** 381s *************************************************** 381s *** Elapsed wall time = 1.071986 seconds 381s *** |--> MPS gauge change = 0.006616 seconds 381s *** |--> Diagram calc = 0.250371 seconds 381s *** |--> Tensor update = 0.81271 seconds 381s *** |--> create = 0.109859 seconds 381s *** |--> destroy = 0.01075 seconds 381s *** |--> disk write = 0.085316 seconds 381s *** |--> disk read = 0.04751 seconds 381s *** |--> calc = 0.558953 seconds 381s *** Disk write bandwidth = 444.664142041151 MB/s 381s *** Disk read bandwidth = 798.504860921549 MB/s 381s *************************************************** 381s Info on DMRG::operators rm call to system: 0 381s DMRGSCF::construct_gradient : Norm of the gradient = 0.000381431796327424 381s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 28 Davidson iterations. 381s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00610331990090639 381s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 381s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.15380623993645e-14 381s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1 381s 381s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 381s Copyright (C) 2013-2021 Sebastian Wouters 381s 381s This program is free software; you can redistribute it and/or modify 381s it under the terms of the GNU General Public License as published by 381s the Free Software Foundation; either version 2 of the License, or 381s (at your option) any later version. 381s 381s This program is distributed in the hope that it will be useful, 381s but WITHOUT ANY WARRANTY; without even the implied warranty of 381s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 381s GNU General Public License for more details. 381s 381s You should have received a copy of the GNU General Public License along 381s with this program; if not, write to the Free Software Foundation, Inc., 381s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 381s 382s Stats: nIt(DAVIDSON) = 8 382s Energy at sites (10, 11) is -101.492880250408 382s Stats: nIt(DAVIDSON) = 11 382s Energy at sites (9, 10) is -101.700344721112 382s Stats: nIt(DAVIDSON) = 16 382s Energy at sites (8, 9) is -103.353201648254 382s Stats: nIt(DAVIDSON) = 19 382s Energy at sites (7, 8) is -105.361129820171 383s Stats: nIt(DAVIDSON) = 31 383s Energy at sites (6, 7) is -107.569383415558 391s Stats: nIt(DAVIDSON) = 37 391s Energy at sites (5, 6) is -109.151031833884 393s Stats: nIt(DAVIDSON) = 10 393s Energy at sites (4, 5) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (3, 4) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (2, 3) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (1, 2) is -109.15104341042 393s ****************************************************************** 393s *** Information on left sweep 0 of instruction 0: 393s *** Elapsed wall time = 11.53735 seconds 393s *** |--> S.join = 0.003424 seconds 393s *** |--> S.solve = 11.148877 seconds 393s *** |--> S.split = 0.014593 seconds 393s *** |--> Tensor update = 0.369246 seconds 393s *** |--> create = 0.050204 seconds 393s *** |--> destroy = 0.003415 seconds 393s *** |--> disk write = 0.041969 seconds 393s *** |--> disk read = 0.020537 seconds 393s *** |--> calc = 0.253055 seconds 393s *** Disk write bandwidth = 451.644013615332 MB/s 393s *** Disk read bandwidth = 923.115502326974 MB/s 393s *** Minimum energy = -109.15104341042 393s *** Maximum discarded weight = 0 393s ****************************************************************** 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (0, 1) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (1, 2) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (2, 3) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (3, 4) is -109.15104341042 393s Stats: nIt(DAVIDSON) = 1 393s Energy at sites (4, 5) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (5, 6) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (6, 7) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (7, 8) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (8, 9) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (9, 10) is -109.15104341042 394s ****************************************************************** 394s *** Information on right sweep 0 of instruction 0: 394s *** Elapsed wall time = 0.887109 seconds 394s *** |--> S.join = 0.003356 seconds 394s *** |--> S.solve = 0.523245 seconds 394s *** |--> S.split = 0.014243 seconds 394s *** |--> Tensor update = 0.345537 seconds 394s *** |--> create = 0.050861 seconds 394s *** |--> destroy = 0.003704 seconds 394s *** |--> disk write = 0.041334 seconds 394s *** |--> disk read = 0.021259 seconds 394s *** |--> calc = 0.228321 seconds 394s *** Disk write bandwidth = 458.654450846496 MB/s 394s *** Disk read bandwidth = 891.62461110221 MB/s 394s *** Minimum energy = -109.15104341042 394s *** Maximum discarded weight = 0 394s *** Energy difference with respect to previous leftright sweep = 109.15104341042 394s ****************************************************************** 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (10, 11) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (9, 10) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (8, 9) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (7, 8) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (6, 7) is -109.15104341042 394s Stats: nIt(DAVIDSON) = 1 394s Energy at sites (5, 6) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (4, 5) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (3, 4) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (2, 3) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (1, 2) is -109.15104341042 395s ****************************************************************** 395s *** Information on left sweep 1 of instruction 0: 395s *** Elapsed wall time = 0.917185 seconds 395s *** |--> S.join = 0.003564 seconds 395s *** |--> S.solve = 0.525629 seconds 395s *** |--> S.split = 0.014357 seconds 395s *** |--> Tensor update = 0.37301 seconds 395s *** |--> create = 0.051056 seconds 395s *** |--> destroy = 0.003357 seconds 395s *** |--> disk write = 0.043297 seconds 395s *** |--> disk read = 0.021749 seconds 395s *** |--> calc = 0.253482 seconds 395s *** Disk write bandwidth = 437.791246678104 MB/s 395s *** Disk read bandwidth = 871.673321591295 MB/s 395s *** Minimum energy = -109.15104341042 395s *** Maximum discarded weight = 0 395s ****************************************************************** 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (0, 1) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (1, 2) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (2, 3) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (3, 4) is -109.15104341042 395s Stats: nIt(DAVIDSON) = 1 395s Energy at sites (4, 5) is -109.15104341042 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (5, 6) is -109.15104341042 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (6, 7) is -109.15104341042 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (7, 8) is -109.15104341042 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (8, 9) is -109.15104341042 396s Stats: nIt(DAVIDSON) = 1 396s Energy at sites (9, 10) is -109.15104341042 396s ****************************************************************** 396s *** Information on right sweep 1 of instruction 0: 396s *** Elapsed wall time = 0.894948 seconds 396s *** |--> S.join = 0.003546 seconds 396s *** |--> S.solve = 0.526341 seconds 396s *** |--> S.split = 0.014471 seconds 396s *** |--> Tensor update = 0.349873 seconds 396s *** |--> create = 0.051358 seconds 396s *** |--> destroy = 0.003552 seconds 396s *** |--> disk write = 0.042542 seconds 396s *** |--> disk read = 0.022989 seconds 396s *** |--> calc = 0.22936 seconds 396s *** Disk write bandwidth = 445.630743060718 MB/s 396s *** Disk read bandwidth = 824.526843595714 MB/s 396s *** Minimum energy = -109.15104341042 396s *** Maximum discarded weight = 0 396s *** Energy difference with respect to previous leftright sweep = 1.4210854715202e-14 396s ****************************************************************** 396s *** Information on completed instruction 0: 396s *** The reduced virtual dimension DSU(2) = 500 396s *** The total number of reduced MPS variables = 42088 396s *** Minimum energy encountered during all instructions = -109.15104341042 396s *** Minimum energy encountered during the last sweep = -109.15104341042 396s *** Maximum discarded weight during the last sweep = 0 396s ****************************************************************** 396s Stats: nIt(DAVIDSON) = 6 396s Energy at sites (10, 11) is -109.151043410425 396s Stats: nIt(DAVIDSON) = 9 396s Energy at sites (9, 10) is -109.151043410435 396s Stats: nIt(DAVIDSON) = 9 396s Energy at sites (8, 9) is -109.151043410436 396s Stats: nIt(DAVIDSON) = 10 396s Energy at sites (7, 8) is -109.151043410437 397s Stats: nIt(DAVIDSON) = 15 397s Energy at sites (6, 7) is -109.15104341044 400s Stats: nIt(DAVIDSON) = 15 400s Energy at sites (5, 6) is -109.151043410446 401s Stats: nIt(DAVIDSON) = 9 402s Energy at sites (4, 5) is -109.151043410446 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (3, 4) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (2, 3) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (1, 2) is -109.151043410446 402s ****************************************************************** 402s *** Information on left sweep 0 of instruction 1: 402s *** Elapsed wall time = 5.894907 seconds 402s *** |--> S.join = 0.003557 seconds 402s *** |--> S.solve = 5.509602 seconds 402s *** |--> S.split = 0.014432 seconds 402s *** |--> Tensor update = 0.366564 seconds 402s *** |--> create = 0.049762 seconds 402s *** |--> destroy = 0.003596 seconds 402s *** |--> disk write = 0.041725 seconds 402s *** |--> disk read = 0.021206 seconds 402s *** |--> calc = 0.250209 seconds 402s *** Disk write bandwidth = 454.285143377397 MB/s 402s *** Disk read bandwidth = 893.993354300154 MB/s 402s *** Minimum energy = -109.151043410447 402s *** Maximum discarded weight = 0 402s ****************************************************************** 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (0, 1) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (1, 2) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (2, 3) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (3, 4) is -109.151043410447 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (4, 5) is -109.151043410446 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (5, 6) is -109.151043410446 402s Stats: nIt(DAVIDSON) = 1 402s Energy at sites (6, 7) is -109.151043410446 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (7, 8) is -109.151043410447 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (8, 9) is -109.151043410446 403s Stats: nIt(DAVIDSON) = 1 403s Energy at sites (9, 10) is -109.151043410446 403s ****************************************************************** 403s *** Information on right sweep 0 of instruction 1: 403s *** Elapsed wall time = 0.87982 seconds 403s *** |--> S.join = 0.003491 seconds 403s *** |--> S.solve = 0.517773 seconds 403s *** |--> S.split = 0.014391 seconds 403s *** |--> Tensor update = 0.343479 seconds 403s *** |--> create = 0.050126 seconds 403s *** |--> destroy = 0.003372 seconds 403s *** |--> disk write = 0.040711 seconds 403s *** |--> disk read = 0.021593 seconds 403s *** |--> calc = 0.227612 seconds 403s *** Disk write bandwidth = 465.673235029575 MB/s 403s *** Disk read bandwidth = 877.832983254845 MB/s 403s *** Minimum energy = -109.151043410447 403s *** Maximum discarded weight = 0 403s *** Energy difference with respect to previous leftright sweep = 2.68158828475862e-11 403s ****************************************************************** 403s *** Information on completed instruction 1: 403s *** The reduced virtual dimension DSU(2) = 1000 403s *** The total number of reduced MPS variables = 42088 403s *** Minimum energy encountered during all instructions = -109.151043410447 403s *** Minimum energy encountered during the last sweep = -109.151043410447 403s *** Maximum discarded weight during the last sweep = 0 403s ****************************************************************** 403s ******************************************** 403s *** 2-RDM and Correlations calculation *** 403s ******************************************** 403s N(N-1) = 90 403s Double trace of DMRG 2-RDM = 90.0000000000001 403s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043410447 403s NOON of irrep Ag = [ 1.98870993934623 , 1.97535639881518 , 0.00984658522998423 , 0.00471479202187121 ]. 403s NOON of irrep B2g = [ 0.0697523373927025 ]. 403s NOON of irrep B3g = [ 0.0697523373898268 ]. 403s NOON of irrep B1u = [ 1.97775815302027 , 0.0233194557796231 , 0.00720915368184178 , 0.00159949148613239 ]. 403s NOON of irrep B2u = [ 1.93599067791948 ]. 403s NOON of irrep B3u = [ 1.93599067791687 ]. 404s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07465252970159 , 1.33875135445566 , 1.37978878235912 , 1.2042272244815 , 0.251359552851445 , 0.251359552845926 , 1.04224606515735 , 1.36623478651525 , 1.27403575332848 , 0.225831231515161 , 0.240070983610255 , 0.240070983615458 ]. 404s Idistance(0) = 8.93659280525595 404s Idistance(1) = 11.6738882242767 404s Idistance(2) = 19.8479652322203 404s *************************************************** 404s *** Timing information 2-RDM and Correlations *** 404s *************************************************** 404s *** Elapsed wall time = 1.074213 seconds 404s *** |--> MPS gauge change = 0.006855 seconds 404s *** |--> Diagram calc = 0.251247 seconds 404s *** |--> Tensor update = 0.813688 seconds 404s *** |--> create = 0.11012 seconds 404s *** |--> destroy = 0.009513 seconds 404s *** |--> disk write = 0.086189 seconds 404s *** |--> disk read = 0.04836 seconds 404s *** |--> calc = 0.55919 seconds 404s *** Disk write bandwidth = 440.160182185462 MB/s 404s *** Disk read bandwidth = 784.469932638189 MB/s 404s *************************************************** 404s Info on DMRG::operators rm call to system: 0 404s DMRGSCF::construct_gradient : Norm of the gradient = 0.000131352550773182 404s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 404s DMRGSCF::augmentedHessianNR : Norm of the update = 0.00197140967523316 404s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 404s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 2.80456429830547e-14 404s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.46227259480197 -0.462272594801966 404s 404s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 404s Copyright (C) 2013-2021 Sebastian Wouters 404s 404s This program is free software; you can redistribute it and/or modify 404s it under the terms of the GNU General Public License as published by 404s the Free Software Foundation; either version 2 of the License, or 404s (at your option) any later version. 404s 404s This program is distributed in the hope that it will be useful, 404s but WITHOUT ANY WARRANTY; without even the implied warranty of 404s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 404s GNU General Public License for more details. 404s 404s You should have received a copy of the GNU General Public License along 404s with this program; if not, write to the Free Software Foundation, Inc., 404s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 404s 404s Stats: nIt(DAVIDSON) = 7 404s Energy at sites (10, 11) is -101.564543158797 404s Stats: nIt(DAVIDSON) = 10 404s Energy at sites (9, 10) is -102.174452029568 404s Stats: nIt(DAVIDSON) = 19 404s Energy at sites (8, 9) is -102.763268497575 404s Stats: nIt(DAVIDSON) = 20 404s Energy at sites (7, 8) is -105.447995288 405s Stats: nIt(DAVIDSON) = 29 405s Energy at sites (6, 7) is -107.509662525481 413s Stats: nIt(DAVIDSON) = 37 413s Energy at sites (5, 6) is -109.151027211787 415s Stats: nIt(DAVIDSON) = 11 415s Energy at sites (4, 5) is -109.151043507917 415s Stats: nIt(DAVIDSON) = 1 415s Energy at sites (3, 4) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (2, 3) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (1, 2) is -109.151043507917 416s ****************************************************************** 416s *** Information on left sweep 0 of instruction 0: 416s *** Elapsed wall time = 11.592172 seconds 416s *** |--> S.join = 0.003503 seconds 416s *** |--> S.solve = 11.206675 seconds 416s *** |--> S.split = 0.014262 seconds 416s *** |--> Tensor update = 0.366987 seconds 416s *** |--> create = 0.049351 seconds 416s *** |--> destroy = 0.003523 seconds 416s *** |--> disk write = 0.041734 seconds 416s *** |--> disk read = 0.020434 seconds 416s *** |--> calc = 0.25189 seconds 416s *** Disk write bandwidth = 454.187176101544 MB/s 416s *** Disk read bandwidth = 927.768575476611 MB/s 416s *** Minimum energy = -109.151043507917 416s *** Maximum discarded weight = 0 416s ****************************************************************** 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (0, 1) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (1, 2) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (2, 3) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (3, 4) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (4, 5) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (5, 6) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (6, 7) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (7, 8) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (8, 9) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (9, 10) is -109.151043507917 416s ****************************************************************** 416s *** Information on right sweep 0 of instruction 0: 416s *** Elapsed wall time = 0.895348 seconds 416s *** |--> S.join = 0.003417 seconds 416s *** |--> S.solve = 0.529397 seconds 416s *** |--> S.split = 0.014947 seconds 416s *** |--> Tensor update = 0.346546 seconds 416s *** |--> create = 0.050429 seconds 416s *** |--> destroy = 0.003588 seconds 416s *** |--> disk write = 0.041775 seconds 416s *** |--> disk read = 0.02233 seconds 416s *** |--> calc = 0.228353 seconds 416s *** Disk write bandwidth = 453.812640844741 MB/s 416s *** Disk read bandwidth = 848.860170507025 MB/s 416s *** Minimum energy = -109.151043507917 416s *** Maximum discarded weight = 0 416s *** Energy difference with respect to previous leftright sweep = 109.151043507917 416s ****************************************************************** 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (10, 11) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (9, 10) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (8, 9) is -109.151043507917 416s Stats: nIt(DAVIDSON) = 1 416s Energy at sites (7, 8) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (6, 7) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (5, 6) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (4, 5) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (3, 4) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (2, 3) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (1, 2) is -109.151043507917 417s ****************************************************************** 417s *** Information on left sweep 1 of instruction 0: 417s *** Elapsed wall time = 0.90556 seconds 417s *** |--> S.join = 0.003792 seconds 417s *** |--> S.solve = 0.521329 seconds 417s *** |--> S.split = 0.014998 seconds 417s *** |--> Tensor update = 0.364749 seconds 417s *** |--> create = 0.049839 seconds 417s *** |--> destroy = 0.00326 seconds 417s *** |--> disk write = 0.040784 seconds 417s *** |--> disk read = 0.020398 seconds 417s *** |--> calc = 0.250386 seconds 417s *** Disk write bandwidth = 464.766761657068 MB/s 417s *** Disk read bandwidth = 929.405974668549 MB/s 417s *** Minimum energy = -109.151043507917 417s *** Maximum discarded weight = 0 417s ****************************************************************** 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (0, 1) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (1, 2) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (2, 3) is -109.151043507917 417s Stats: nIt(DAVIDSON) = 1 417s Energy at sites (3, 4) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (4, 5) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (5, 6) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (6, 7) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (7, 8) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (8, 9) is -109.151043507917 418s Stats: nIt(DAVIDSON) = 1 418s Energy at sites (9, 10) is -109.151043507917 418s ****************************************************************** 418s *** Information on right sweep 1 of instruction 0: 418s *** Elapsed wall time = 0.873557 seconds 418s *** |--> S.join = 0.003609 seconds 418s *** |--> S.solve = 0.514827 seconds 418s *** |--> S.split = 0.014041 seconds 418s *** |--> Tensor update = 0.340042 seconds 418s *** |--> create = 0.050058 seconds 418s *** |--> destroy = 0.003307 seconds 418s *** |--> disk write = 0.040249 seconds 418s *** |--> disk read = 0.020585 seconds 418s *** |--> calc = 0.225782 seconds 418s *** Disk write bandwidth = 471.018486702503 MB/s 418s *** Disk read bandwidth = 920.818440972644 MB/s 418s *** Minimum energy = -109.151043507917 418s *** Maximum discarded weight = 0 418s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 418s ****************************************************************** 418s *** Information on completed instruction 0: 418s *** The reduced virtual dimension DSU(2) = 500 418s *** The total number of reduced MPS variables = 42088 418s *** Minimum energy encountered during all instructions = -109.151043507917 418s *** Minimum energy encountered during the last sweep = -109.151043507917 418s *** Maximum discarded weight during the last sweep = 0 418s ****************************************************************** 418s Stats: nIt(DAVIDSON) = 6 418s Energy at sites (10, 11) is -109.151043507919 418s Stats: nIt(DAVIDSON) = 8 418s Energy at sites (9, 10) is -109.15104350792 418s Stats: nIt(DAVIDSON) = 9 418s Energy at sites (8, 9) is -109.151043507921 418s Stats: nIt(DAVIDSON) = 11 418s Energy at sites (7, 8) is -109.151043507922 419s Stats: nIt(DAVIDSON) = 15 419s Energy at sites (6, 7) is -109.151043507924 422s Stats: nIt(DAVIDSON) = 15 422s Energy at sites (5, 6) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 9 424s Energy at sites (4, 5) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (3, 4) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (2, 3) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (1, 2) is -109.151043507927 424s ****************************************************************** 424s *** Information on left sweep 0 of instruction 1: 424s *** Elapsed wall time = 5.889795 seconds 424s *** |--> S.join = 0.003523 seconds 424s *** |--> S.solve = 5.500464 seconds 424s *** |--> S.split = 0.013995 seconds 424s *** |--> Tensor update = 0.371069 seconds 424s *** |--> create = 0.050328 seconds 424s *** |--> destroy = 0.003513 seconds 424s *** |--> disk write = 0.042626 seconds 424s *** |--> disk read = 0.021259 seconds 424s *** |--> calc = 0.253275 seconds 424s *** Disk write bandwidth = 444.682766560828 MB/s 424s *** Disk read bandwidth = 891.764573652997 MB/s 424s *** Minimum energy = -109.151043507927 424s *** Maximum discarded weight = 0 424s ****************************************************************** 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (0, 1) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (1, 2) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (2, 3) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (3, 4) is -109.151043507927 424s Stats: nIt(DAVIDSON) = 1 424s Energy at sites (4, 5) is -109.151043507927 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (5, 6) is -109.151043507927 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (6, 7) is -109.151043507927 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (7, 8) is -109.151043507927 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (8, 9) is -109.151043507927 425s Stats: nIt(DAVIDSON) = 1 425s Energy at sites (9, 10) is -109.151043507927 425s ****************************************************************** 425s *** Information on right sweep 0 of instruction 1: 425s *** Elapsed wall time = 0.876197 seconds 425s *** |--> S.join = 0.003497 seconds 425s *** |--> S.solve = 0.51457 seconds 425s *** |--> S.split = 0.014291 seconds 425s *** |--> Tensor update = 0.342963 seconds 425s *** |--> create = 0.050067 seconds 425s *** |--> destroy = 0.003369 seconds 425s *** |--> disk write = 0.040777 seconds 425s *** |--> disk read = 0.021 seconds 425s *** |--> calc = 0.227687 seconds 425s *** Disk write bandwidth = 464.919515199477 MB/s 425s *** Disk read bandwidth = 902.621314639137 MB/s 425s *** Minimum energy = -109.151043507927 425s *** Maximum discarded weight = 0 425s *** Energy difference with respect to previous leftright sweep = 9.919176591211e-12 425s ****************************************************************** 425s *** Information on completed instruction 1: 425s *** The reduced virtual dimension DSU(2) = 1000 425s *** The total number of reduced MPS variables = 42088 425s *** Minimum energy encountered during all instructions = -109.151043507927 425s *** Minimum energy encountered during the last sweep = -109.151043507927 425s *** Maximum discarded weight during the last sweep = 0 425s ****************************************************************** 425s ******************************************** 425s *** 2-RDM and Correlations calculation *** 425s ******************************************** 426s N(N-1) = 90 426s Double trace of DMRG 2-RDM = 90.0000000000001 426s Econst + 0.5 * trace(2DM-A * Ham) = -109.151043507927 426s NOON of irrep Ag = [ 1.98871065848039 , 1.97536183906089 , 0.00984594676457255 , 0.0047048886972825 ]. 426s NOON of irrep B2g = [ 0.0697521682399856 ]. 426s NOON of irrep B3g = [ 0.0697521682427807 ]. 426s NOON of irrep B1u = [ 1.97776167329014 , 0.0233210627852396 , 0.00720720336996884 , 0.00159952883275619 ]. 426s NOON of irrep B2u = [ 1.93599143111668 ]. 426s NOON of irrep B3u = [ 1.93599143111933 ]. 426s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463549533407 , 1.33874702764279 , 1.37978703974952 , 1.20421805462541 , 0.251356531454488 , 0.251356531459656 , 1.04223029913238 , 1.36623614889017 , 1.274042665952 , 0.225830075954488 , 0.240066868302127 , 0.240066868297027 ]. 426s Idistance(0) = 8.9366025820307 426s Idistance(1) = 11.6738925476461 426s Idistance(2) = 19.8477382847614 426s *************************************************** 426s *** Timing information 2-RDM and Correlations *** 426s *************************************************** 426s *** Elapsed wall time = 1.072179 seconds 426s *** |--> MPS gauge change = 0.006629 seconds 426s *** |--> Diagram calc = 0.249751 seconds 426s *** |--> Tensor update = 0.813523 seconds 426s *** |--> create = 0.109714 seconds 426s *** |--> destroy = 0.010122 seconds 426s *** |--> disk write = 0.086545 seconds 426s *** |--> disk read = 0.048271 seconds 426s *** |--> calc = 0.558567 seconds 426s *** Disk write bandwidth = 438.349597809034 MB/s 426s *** Disk read bandwidth = 785.916304662899 MB/s 426s *************************************************** 426s Info on DMRG::operators rm call to system: 0 426s DMRGSCF::construct_gradient : Norm of the gradient = 7.35188967305447e-06 426s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 29 Davidson iterations. 426s DMRGSCF::augmentedHessianNR : Norm of the update = 6.73690943637608e-05 426s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 426s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 1.13972117874558e-14 426s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.15385827203793 -0.21539747357118 0.0615392015332488 426s 426s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 426s Copyright (C) 2013-2021 Sebastian Wouters 426s 426s This program is free software; you can redistribute it and/or modify 426s it under the terms of the GNU General Public License as published by 426s the Free Software Foundation; either version 2 of the License, or 426s (at your option) any later version. 426s 426s This program is distributed in the hope that it will be useful, 426s but WITHOUT ANY WARRANTY; without even the implied warranty of 426s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 426s GNU General Public License for more details. 426s 426s You should have received a copy of the GNU General Public License along 426s with this program; if not, write to the Free Software Foundation, Inc., 426s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 426s 426s Stats: nIt(DAVIDSON) = 8 426s Energy at sites (10, 11) is -101.213628283659 426s Stats: nIt(DAVIDSON) = 22 426s Energy at sites (9, 10) is -101.778193125883 426s Stats: nIt(DAVIDSON) = 17 426s Energy at sites (8, 9) is -103.174027837822 427s Stats: nIt(DAVIDSON) = 22 427s Energy at sites (7, 8) is -104.858232039685 428s Stats: nIt(DAVIDSON) = 30 428s Energy at sites (6, 7) is -107.253614335766 436s Stats: nIt(DAVIDSON) = 38 436s Energy at sites (5, 6) is -109.151033190719 438s Stats: nIt(DAVIDSON) = 11 438s Energy at sites (4, 5) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (3, 4) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (2, 3) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (1, 2) is -109.151043508007 438s ****************************************************************** 438s *** Information on left sweep 0 of instruction 0: 438s *** Elapsed wall time = 11.842078 seconds 438s *** |--> S.join = 0.003373 seconds 438s *** |--> S.solve = 11.457772 seconds 438s *** |--> S.split = 0.01443 seconds 438s *** |--> Tensor update = 0.365734 seconds 438s *** |--> create = 0.049665 seconds 438s *** |--> destroy = 0.003156 seconds 438s *** |--> disk write = 0.040703 seconds 438s *** |--> disk read = 0.021815 seconds 438s *** |--> calc = 0.250339 seconds 438s *** Disk write bandwidth = 465.69165927381 MB/s 438s *** Disk read bandwidth = 869.036125202341 MB/s 438s *** Minimum energy = -109.151043508007 438s *** Maximum discarded weight = 0 438s ****************************************************************** 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (0, 1) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (1, 2) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (2, 3) is -109.151043508007 438s Stats: nIt(DAVIDSON) = 1 438s Energy at sites (3, 4) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (4, 5) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (5, 6) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (6, 7) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (7, 8) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (8, 9) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (9, 10) is -109.151043508007 439s ****************************************************************** 439s *** Information on right sweep 0 of instruction 0: 439s *** Elapsed wall time = 0.872511 seconds 439s *** |--> S.join = 0.003552 seconds 439s *** |--> S.solve = 0.513783 seconds 439s *** |--> S.split = 0.014003 seconds 439s *** |--> Tensor update = 0.340509 seconds 439s *** |--> create = 0.050464 seconds 439s *** |--> destroy = 0.00336 seconds 439s *** |--> disk write = 0.039405 seconds 439s *** |--> disk read = 0.021218 seconds 439s *** |--> calc = 0.225999 seconds 439s *** Disk write bandwidth = 481.107044062659 MB/s 439s *** Disk read bandwidth = 893.347516609571 MB/s 439s *** Minimum energy = -109.151043508007 439s *** Maximum discarded weight = 0 439s *** Energy difference with respect to previous leftright sweep = 109.151043508007 439s ****************************************************************** 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (10, 11) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (9, 10) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (8, 9) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (7, 8) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (6, 7) is -109.151043508007 439s Stats: nIt(DAVIDSON) = 1 439s Energy at sites (5, 6) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (4, 5) is -109.151043508008 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (3, 4) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (2, 3) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (1, 2) is -109.151043508007 440s ****************************************************************** 440s *** Information on left sweep 1 of instruction 0: 440s *** Elapsed wall time = 0.900849 seconds 440s *** |--> S.join = 0.003496 seconds 440s *** |--> S.solve = 0.51819 seconds 440s *** |--> S.split = 0.014614 seconds 440s *** |--> Tensor update = 0.364207 seconds 440s *** |--> create = 0.050047 seconds 440s *** |--> destroy = 0.003322 seconds 440s *** |--> disk write = 0.040278 seconds 440s *** |--> disk read = 0.020867 seconds 440s *** |--> calc = 0.249641 seconds 440s *** Disk write bandwidth = 470.605482085056 MB/s 440s *** Disk read bandwidth = 908.516944040306 MB/s 440s *** Minimum energy = -109.151043508008 440s *** Maximum discarded weight = 0 440s ****************************************************************** 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (0, 1) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (1, 2) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (2, 3) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (3, 4) is -109.151043508007 440s Stats: nIt(DAVIDSON) = 1 440s Energy at sites (4, 5) is -109.151043508008 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (5, 6) is -109.151043508007 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (6, 7) is -109.151043508007 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (7, 8) is -109.151043508007 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (8, 9) is -109.151043508007 441s Stats: nIt(DAVIDSON) = 1 441s Energy at sites (9, 10) is -109.151043508007 441s ****************************************************************** 441s *** Information on right sweep 1 of instruction 0: 441s *** Elapsed wall time = 0.879953 seconds 441s *** |--> S.join = 0.003527 seconds 441s *** |--> S.solve = 0.517288 seconds 441s *** |--> S.split = 0.014146 seconds 441s *** |--> Tensor update = 0.3438 seconds 441s *** |--> create = 0.050304 seconds 441s *** |--> destroy = 0.003481 seconds 441s *** |--> disk write = 0.041135 seconds 441s *** |--> disk read = 0.021743 seconds 441s *** |--> calc = 0.227071 seconds 441s *** Disk write bandwidth = 460.873296980408 MB/s 441s *** Disk read bandwidth = 871.77701363298 MB/s 441s *** Minimum energy = -109.151043508008 441s *** Maximum discarded weight = 0 441s *** Energy difference with respect to previous leftright sweep = 4.2632564145606e-14 441s ****************************************************************** 441s *** Information on completed instruction 0: 441s *** The reduced virtual dimension DSU(2) = 500 441s *** The total number of reduced MPS variables = 42088 441s *** Minimum energy encountered during all instructions = -109.151043508008 441s *** Minimum energy encountered during the last sweep = -109.151043508008 441s *** Maximum discarded weight during the last sweep = 0 441s ****************************************************************** 441s Stats: nIt(DAVIDSON) = 6 441s Energy at sites (10, 11) is -109.15104350801 441s Stats: nIt(DAVIDSON) = 8 441s Energy at sites (9, 10) is -109.151043508012 441s Stats: nIt(DAVIDSON) = 9 441s Energy at sites (8, 9) is -109.151043508013 441s Stats: nIt(DAVIDSON) = 10 441s Energy at sites (7, 8) is -109.151043508014 442s Stats: nIt(DAVIDSON) = 15 442s Energy at sites (6, 7) is -109.151043508016 445s Stats: nIt(DAVIDSON) = 15 445s Energy at sites (5, 6) is -109.15104350802 446s Stats: nIt(DAVIDSON) = 9 446s Energy at sites (4, 5) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (3, 4) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (2, 3) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (1, 2) is -109.15104350802 447s ****************************************************************** 447s *** Information on left sweep 0 of instruction 1: 447s *** Elapsed wall time = 5.8693 seconds 447s *** |--> S.join = 0.00369 seconds 447s *** |--> S.solve = 5.482295 seconds 447s *** |--> S.split = 0.014223 seconds 447s *** |--> Tensor update = 0.368646 seconds 447s *** |--> create = 0.049877 seconds 447s *** |--> destroy = 0.003518 seconds 447s *** |--> disk write = 0.04152 seconds 447s *** |--> disk read = 0.021652 seconds 447s *** |--> calc = 0.251973 seconds 447s *** Disk write bandwidth = 456.528121566037 MB/s 447s *** Disk read bandwidth = 875.578379424029 MB/s 447s *** Minimum energy = -109.15104350802 447s *** Maximum discarded weight = 0 447s ****************************************************************** 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (0, 1) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (1, 2) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (2, 3) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (3, 4) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (4, 5) is -109.15104350802 447s Stats: nIt(DAVIDSON) = 1 447s Energy at sites (5, 6) is -109.15104350802 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (6, 7) is -109.15104350802 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (7, 8) is -109.15104350802 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (8, 9) is -109.15104350802 448s Stats: nIt(DAVIDSON) = 1 448s Energy at sites (9, 10) is -109.15104350802 448s ****************************************************************** 448s *** Information on right sweep 0 of instruction 1: 448s *** Elapsed wall time = 0.874275 seconds 448s *** |--> S.join = 0.003419 seconds 448s *** |--> S.solve = 0.51454 seconds 448s *** |--> S.split = 0.014023 seconds 448s *** |--> Tensor update = 0.341428 seconds 448s *** |--> create = 0.050678 seconds 448s *** |--> destroy = 0.003345 seconds 448s *** |--> disk write = 0.040715 seconds 448s *** |--> disk read = 0.020598 seconds 448s *** |--> calc = 0.226025 seconds 448s *** Disk write bandwidth = 465.627485479284 MB/s 448s *** Disk read bandwidth = 920.237285533638 MB/s 448s *** Minimum energy = -109.15104350802 448s *** Maximum discarded weight = 0 448s *** Energy difference with respect to previous leftright sweep = 1.24771304399474e-11 448s ****************************************************************** 448s *** Information on completed instruction 1: 448s *** The reduced virtual dimension DSU(2) = 1000 448s *** The total number of reduced MPS variables = 42088 448s *** Minimum energy encountered during all instructions = -109.15104350802 448s *** Minimum energy encountered during the last sweep = -109.15104350802 448s *** Maximum discarded weight during the last sweep = 0 448s ****************************************************************** 448s ******************************************** 448s *** 2-RDM and Correlations calculation *** 448s ******************************************** 448s N(N-1) = 90 448s Double trace of DMRG 2-RDM = 89.9999999999999 448s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 448s NOON of irrep Ag = [ 1.98871063399081 , 1.97536197366466 , 0.0098459180568432 , 0.00470461515723355 ]. 448s NOON of irrep B2g = [ 0.0697523235278003 ]. 448s NOON of irrep B3g = [ 0.0697523235266363 ]. 448s NOON of irrep B1u = [ 1.9777616985078 , 0.0233211321457878 , 0.00720716889063999 , 0.00159956946854001 ]. 448s NOON of irrep B2u = [ 1.93599132153224 ]. 448s NOON of irrep B3u = [ 1.93599132153099 ]. 449s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463493280429 , 1.33874688550097 , 1.3797870174065 , 1.20421784200747 , 0.251356879519731 , 0.251356879517718 , 1.04222966088023 , 1.36623614265607 , 1.27404306742788 , 0.225830087115215 , 0.240067135236833 , 0.240067135239123 ]. 449s Idistance(0) = 8.93660291929094 449s Idistance(1) = 11.6738928299455 449s Idistance(2) = 19.8477339020242 449s *************************************************** 449s *** Timing information 2-RDM and Correlations *** 449s *************************************************** 449s *** Elapsed wall time = 1.067186 seconds 449s *** |--> MPS gauge change = 0.006546 seconds 449s *** |--> Diagram calc = 0.248183 seconds 449s *** |--> Tensor update = 0.810147 seconds 449s *** |--> create = 0.109676 seconds 449s *** |--> destroy = 0.010314 seconds 449s *** |--> disk write = 0.0845220000000001 seconds 449s *** |--> disk read = 0.046926 seconds 449s *** |--> calc = 0.558323 seconds 449s *** Disk write bandwidth = 448.841318738113 MB/s 449s *** Disk read bandwidth = 808.44235482212 MB/s 449s *************************************************** 449s Info on DMRG::operators rm call to system: 0 449s DMRGSCF::construct_gradient : Norm of the gradient = 6.32439010642507e-07 449s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 27 Davidson iterations. 449s DMRGSCF::augmentedHessianNR : Norm of the update = 7.75519188844622e-07 449s DMRGSCF::solve : DIIS has started. Active space not rotated to localized orbitals anymore! 449s DMRGSCFunitary::getLog : 2-norm of [ U - exp(ln(U)) ] (should be 0.0) = 3.05067963156127e-14 449s DIIS::calculateParam : coefficients (newer vectors --> older vectors) : 1.02417915165511 -0.0263996509277636 0.00303077858316883 -0.000810279310516012 449s 449s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 449s Copyright (C) 2013-2021 Sebastian Wouters 449s 449s This program is free software; you can redistribute it and/or modify 449s it under the terms of the GNU General Public License as published by 449s the Free Software Foundation; either version 2 of the License, or 449s (at your option) any later version. 449s 449s This program is distributed in the hope that it will be useful, 449s but WITHOUT ANY WARRANTY; without even the implied warranty of 449s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 449s GNU General Public License for more details. 449s 449s You should have received a copy of the GNU General Public License along 449s with this program; if not, write to the Free Software Foundation, Inc., 449s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 449s 449s Stats: nIt(DAVIDSON) = 8 449s Energy at sites (10, 11) is -101.231726860511 449s Stats: nIt(DAVIDSON) = 12 449s Energy at sites (9, 10) is -102.32184454595 449s Stats: nIt(DAVIDSON) = 18 449s Energy at sites (8, 9) is -103.674947612654 449s Stats: nIt(DAVIDSON) = 17 449s Energy at sites (7, 8) is -104.729768192023 451s Stats: nIt(DAVIDSON) = 31 451s Energy at sites (6, 7) is -107.181077082332 459s Stats: nIt(DAVIDSON) = 39 459s Energy at sites (5, 6) is -109.15103343935 461s Stats: nIt(DAVIDSON) = 10 461s Energy at sites (4, 5) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (3, 4) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (2, 3) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (1, 2) is -109.151043507993 461s ****************************************************************** 461s *** Information on left sweep 0 of instruction 0: 461s *** Elapsed wall time = 12.035372 seconds 461s *** |--> S.join = 0.003481 seconds 461s *** |--> S.solve = 11.652804 seconds 461s *** |--> S.split = 0.014397 seconds 461s *** |--> Tensor update = 0.363445 seconds 461s *** |--> create = 0.049499 seconds 461s *** |--> destroy = 0.003309 seconds 461s *** |--> disk write = 0.039934 seconds 461s *** |--> disk read = 0.02083 seconds 461s *** |--> calc = 0.2498 seconds 461s *** Disk write bandwidth = 474.65937815951 MB/s 461s *** Disk read bandwidth = 910.130728338409 MB/s 461s *** Minimum energy = -109.151043507993 461s *** Maximum discarded weight = 0 461s ****************************************************************** 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (0, 1) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (1, 2) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (2, 3) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (3, 4) is -109.151043507993 461s Stats: nIt(DAVIDSON) = 1 461s Energy at sites (4, 5) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (5, 6) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (6, 7) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (7, 8) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (8, 9) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (9, 10) is -109.151043507993 462s ****************************************************************** 462s *** Information on right sweep 0 of instruction 0: 462s *** Elapsed wall time = 0.872756 seconds 462s *** |--> S.join = 0.003346 seconds 462s *** |--> S.solve = 0.513366 seconds 462s *** |--> S.split = 0.014299 seconds 462s *** |--> Tensor update = 0.341155 seconds 462s *** |--> create = 0.049644 seconds 462s *** |--> destroy = 0.003214 seconds 462s *** |--> disk write = 0.03979 seconds 462s *** |--> disk read = 0.020724 seconds 462s *** |--> calc = 0.227719 seconds 462s *** Disk write bandwidth = 476.451949517192 MB/s 462s *** Disk read bandwidth = 914.642328094088 MB/s 462s *** Minimum energy = -109.151043507993 462s *** Maximum discarded weight = 0 462s *** Energy difference with respect to previous leftright sweep = 109.151043507993 462s ****************************************************************** 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (10, 11) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (9, 10) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (8, 9) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (7, 8) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (6, 7) is -109.151043507993 462s Stats: nIt(DAVIDSON) = 1 462s Energy at sites (5, 6) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (4, 5) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (3, 4) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (2, 3) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (1, 2) is -109.151043507993 463s ****************************************************************** 463s *** Information on left sweep 1 of instruction 0: 463s *** Elapsed wall time = 0.916792 seconds 463s *** |--> S.join = 0.003579 seconds 463s *** |--> S.solve = 0.529639 seconds 463s *** |--> S.split = 0.014586 seconds 463s *** |--> Tensor update = 0.368245 seconds 463s *** |--> create = 0.050002 seconds 463s *** |--> destroy = 0.003379 seconds 463s *** |--> disk write = 0.040074 seconds 463s *** |--> disk read = 0.020629 seconds 463s *** |--> calc = 0.254097 seconds 463s *** Disk write bandwidth = 473.001138080099 MB/s 463s *** Disk read bandwidth = 918.998646143248 MB/s 463s *** Minimum energy = -109.151043507993 463s *** Maximum discarded weight = 0 463s ****************************************************************** 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (0, 1) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (1, 2) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (2, 3) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (3, 4) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (4, 5) is -109.151043507993 463s Stats: nIt(DAVIDSON) = 1 463s Energy at sites (5, 6) is -109.151043507993 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (6, 7) is -109.151043507993 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (7, 8) is -109.151043507993 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (8, 9) is -109.151043507993 464s Stats: nIt(DAVIDSON) = 1 464s Energy at sites (9, 10) is -109.151043507993 464s ****************************************************************** 464s *** Information on right sweep 1 of instruction 0: 464s *** Elapsed wall time = 0.935792 seconds 464s *** |--> S.join = 0.003993 seconds 464s *** |--> S.solve = 0.553545 seconds 464s *** |--> S.split = 0.015791 seconds 464s *** |--> Tensor update = 0.362127 seconds 464s *** |--> create = 0.049756 seconds 464s *** |--> destroy = 0.003301 seconds 464s *** |--> disk write = 0.041022 seconds 464s *** |--> disk read = 0.0212 seconds 464s *** |--> calc = 0.246769 seconds 464s *** Disk write bandwidth = 462.142827538615 MB/s 464s *** Disk read bandwidth = 894.106019218013 MB/s 464s *** Minimum energy = -109.151043507993 464s *** Maximum discarded weight = 0 464s *** Energy difference with respect to previous leftright sweep = 0 464s ****************************************************************** 464s *** Information on completed instruction 0: 464s *** The reduced virtual dimension DSU(2) = 500 464s *** The total number of reduced MPS variables = 42088 464s *** Minimum energy encountered during all instructions = -109.151043507993 464s *** Minimum energy encountered during the last sweep = -109.151043507993 464s *** Maximum discarded weight during the last sweep = 0 464s ****************************************************************** 464s Stats: nIt(DAVIDSON) = 6 464s Energy at sites (10, 11) is -109.151043507999 464s Stats: nIt(DAVIDSON) = 9 464s Energy at sites (9, 10) is -109.151043508009 464s Stats: nIt(DAVIDSON) = 9 464s Energy at sites (8, 9) is -109.15104350801 464s Stats: nIt(DAVIDSON) = 11 464s Energy at sites (7, 8) is -109.151043508011 465s Stats: nIt(DAVIDSON) = 16 465s Energy at sites (6, 7) is -109.151043508014 468s Stats: nIt(DAVIDSON) = 14 468s Energy at sites (5, 6) is -109.15104350802 469s Stats: nIt(DAVIDSON) = 9 469s Energy at sites (4, 5) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.15104350802 470s ****************************************************************** 470s *** Information on left sweep 0 of instruction 1: 470s *** Elapsed wall time = 5.85943 seconds 470s *** |--> S.join = 0.003591 seconds 470s *** |--> S.solve = 5.472997 seconds 470s *** |--> S.split = 0.013964 seconds 470s *** |--> Tensor update = 0.368198 seconds 470s *** |--> create = 0.049719 seconds 470s *** |--> destroy = 0.003439 seconds 470s *** |--> disk write = 0.042764 seconds 470s *** |--> disk read = 0.021288 seconds 470s *** |--> calc = 0.250926 seconds 470s *** Disk write bandwidth = 443.247769325177 MB/s 470s *** Disk read bandwidth = 890.549749684755 MB/s 470s *** Minimum energy = -109.15104350802 470s *** Maximum discarded weight = 0 470s ****************************************************************** 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (0, 1) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (1, 2) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (2, 3) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (3, 4) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (4, 5) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (5, 6) is -109.15104350802 470s Stats: nIt(DAVIDSON) = 1 470s Energy at sites (6, 7) is -109.15104350802 471s Stats: nIt(DAVIDSON) = 1 471s Energy at sites (7, 8) is -109.15104350802 471s Stats: nIt(DAVIDSON) = 1 471s Energy at sites (8, 9) is -109.15104350802 471s Stats: nIt(DAVIDSON) = 1 471s Energy at sites (9, 10) is -109.15104350802 471s ****************************************************************** 471s *** Information on right sweep 0 of instruction 1: 471s *** Elapsed wall time = 0.886192 seconds 471s *** |--> S.join = 0.004307 seconds 471s *** |--> S.solve = 0.52288 seconds 471s *** |--> S.split = 0.014066 seconds 471s *** |--> Tensor update = 0.343852 seconds 471s *** |--> create = 0.050149 seconds 471s *** |--> destroy = 0.003371 seconds 471s *** |--> disk write = 0.041141 seconds 471s *** |--> disk read = 0.022467 seconds 471s *** |--> calc = 0.226623 seconds 471s *** Disk write bandwidth = 460.806083257312 MB/s 471s *** Disk read bandwidth = 843.683963476293 MB/s 471s *** Minimum energy = -109.15104350802 471s *** Maximum discarded weight = 0 471s *** Energy difference with respect to previous leftright sweep = 2.7299051907903e-11 471s ****************************************************************** 471s *** Information on completed instruction 1: 471s *** The reduced virtual dimension DSU(2) = 1000 471s *** The total number of reduced MPS variables = 42088 471s *** Minimum energy encountered during all instructions = -109.15104350802 471s *** Minimum energy encountered during the last sweep = -109.15104350802 471s *** Maximum discarded weight during the last sweep = 0 471s ****************************************************************** 471s ******************************************** 471s *** 2-RDM and Correlations calculation *** 471s ******************************************** 471s N(N-1) = 90 471s Double trace of DMRG 2-RDM = 90.0000000000002 471s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 471s NOON of irrep Ag = [ 1.98871063379381 , 1.97536197526105 , 0.00984591691980967 , 0.00470461412345426 ]. 471s NOON of irrep B2g = [ 0.0697523320128638 ]. 471s NOON of irrep B3g = [ 0.069752332013145 ]. 471s NOON of irrep B1u = [ 1.97776169567124 , 0.0233211325731787 , 0.00720716793108042 , 0.00159956992482803 ]. 471s NOON of irrep B2u = [ 1.93599131488767 ]. 471s NOON of irrep B3u = [ 1.9359913148879 ]. 472s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.0746349229424 , 1.33874688760983 , 1.37978701882023 , 1.20421783550123 , 0.251356900701591 , 0.251356900702091 , 1.04222964414918 , 1.36623614075807 , 1.2740430784175 , 0.225830091423501 , 0.240067153229843 , 0.240067153229426 ]. 472s Idistance(0) = 8.93660295366641 472s Idistance(1) = 11.6738929002129 472s Idistance(2) = 19.8477340926197 472s *************************************************** 472s *** Timing information 2-RDM and Correlations *** 472s *************************************************** 472s *** Elapsed wall time = 1.073435 seconds 472s *** |--> MPS gauge change = 0.006938 seconds 472s *** |--> Diagram calc = 0.2492 seconds 472s *** |--> Tensor update = 0.813917 seconds 472s *** |--> create = 0.109997 seconds 472s *** |--> destroy = 0.009147 seconds 472s *** |--> disk write = 0.086255 seconds 472s *** |--> disk read = 0.048148 seconds 472s *** |--> calc = 0.560022 seconds 472s *** Disk write bandwidth = 439.823383483657 MB/s 472s *** Disk read bandwidth = 787.924024723411 MB/s 472s *************************************************** 472s Info on DMRG::operators rm call to system: 0 472s DMRGSCF::construct_gradient : Norm of the gradient = 3.77069544528069e-08 472s DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 21 Davidson iterations. 472s DMRGSCF::augmentedHessianNR : Norm of the update = 1.05874249378006e-07 472s No file /tmp/CheMPS2_eri_temp.h5 found. 472s 472s CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry 472s Copyright (C) 2013-2021 Sebastian Wouters 472s 472s This program is free software; you can redistribute it and/or modify 472s it under the terms of the GNU General Public License as published by 472s the Free Software Foundation; either version 2 of the License, or 472s (at your option) any later version. 472s 472s This program is distributed in the hope that it will be useful, 472s but WITHOUT ANY WARRANTY; without even the implied warranty of 472s MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 472s GNU General Public License for more details. 472s 472s You should have received a copy of the GNU General Public License along 472s with this program; if not, write to the Free Software Foundation, Inc., 472s 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 472s 472s Stats: nIt(DAVIDSON) = 8 472s Energy at sites (10, 11) is -101.463362878291 472s Stats: nIt(DAVIDSON) = 14 472s Energy at sites (9, 10) is -102.049494911455 472s Stats: nIt(DAVIDSON) = 26 472s Energy at sites (8, 9) is -102.83738511255 472s Stats: nIt(DAVIDSON) = 23 472s Energy at sites (7, 8) is -105.01476359743 473s Stats: nIt(DAVIDSON) = 28 473s Energy at sites (6, 7) is -107.584907391255 481s Stats: nIt(DAVIDSON) = 36 481s Energy at sites (5, 6) is -109.151032681819 483s Stats: nIt(DAVIDSON) = 10 483s Energy at sites (4, 5) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (3, 4) is -109.151043507991 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (2, 3) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (1, 2) is -109.15104350799 483s ****************************************************************** 483s *** Information on left sweep 0 of instruction 0: 483s *** Elapsed wall time = 11.190372 seconds 483s *** |--> S.join = 0.003455 seconds 483s *** |--> S.solve = 10.803948 seconds 483s *** |--> S.split = 0.014265 seconds 483s *** |--> Tensor update = 0.367241 seconds 483s *** |--> create = 0.049804 seconds 483s *** |--> destroy = 0.004282 seconds 483s *** |--> disk write = 0.042188 seconds 483s *** |--> disk read = 0.020169 seconds 483s *** |--> calc = 0.250734 seconds 483s *** Disk write bandwidth = 449.29950714473 MB/s 483s *** Disk read bandwidth = 939.95850420393 MB/s 483s *** Minimum energy = -109.151043507991 483s *** Maximum discarded weight = 0 483s ****************************************************************** 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (0, 1) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (1, 2) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (2, 3) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (3, 4) is -109.15104350799 483s Stats: nIt(DAVIDSON) = 1 483s Energy at sites (4, 5) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (5, 6) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (6, 7) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (7, 8) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (8, 9) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (9, 10) is -109.15104350799 484s ****************************************************************** 484s *** Information on right sweep 0 of instruction 0: 484s *** Elapsed wall time = 0.911082 seconds 484s *** |--> S.join = 0.003787 seconds 484s *** |--> S.solve = 0.528844 seconds 484s *** |--> S.split = 0.014951 seconds 484s *** |--> Tensor update = 0.362686 seconds 484s *** |--> create = 0.0553 seconds 484s *** |--> destroy = 0.003666 seconds 484s *** |--> disk write = 0.045034 seconds 484s *** |--> disk read = 0.024182 seconds 484s *** |--> calc = 0.234427 seconds 484s *** Disk write bandwidth = 420.971334353801 MB/s 484s *** Disk read bandwidth = 783.849458581667 MB/s 484s *** Minimum energy = -109.15104350799 484s *** Maximum discarded weight = 0 484s *** Energy difference with respect to previous leftright sweep = 109.15104350799 484s ****************************************************************** 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (10, 11) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (9, 10) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (8, 9) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (7, 8) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (6, 7) is -109.15104350799 484s Stats: nIt(DAVIDSON) = 1 484s Energy at sites (5, 6) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (4, 5) is -109.151043507991 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (3, 4) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (2, 3) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (1, 2) is -109.15104350799 485s ****************************************************************** 485s *** Information on left sweep 1 of instruction 0: 485s *** Elapsed wall time = 0.952908 seconds 485s *** |--> S.join = 0.003969 seconds 485s *** |--> S.solve = 0.545458 seconds 485s *** |--> S.split = 0.014568 seconds 485s *** |--> Tensor update = 0.388025 seconds 485s *** |--> create = 0.052892 seconds 485s *** |--> destroy = 0.005995 seconds 485s *** |--> disk write = 0.04447 seconds 485s *** |--> disk read = 0.023865 seconds 485s *** |--> calc = 0.260725 seconds 485s *** Disk write bandwidth = 426.243481165322 MB/s 485s *** Disk read bandwidth = 794.386049498808 MB/s 485s *** Minimum energy = -109.151043507991 485s *** Maximum discarded weight = 0 485s ****************************************************************** 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (0, 1) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (1, 2) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (2, 3) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (3, 4) is -109.15104350799 485s Stats: nIt(DAVIDSON) = 1 485s Energy at sites (4, 5) is -109.151043507991 486s Stats: nIt(DAVIDSON) = 1 486s Energy at sites (5, 6) is -109.15104350799 486s Stats: nIt(DAVIDSON) = 1 486s Energy at sites (6, 7) is -109.15104350799 486s Stats: nIt(DAVIDSON) = 1 486s Energy at sites (7, 8) is -109.15104350799 486s Stats: nIt(DAVIDSON) = 1 486s Energy at sites (8, 9) is -109.15104350799 486s Stats: nIt(DAVIDSON) = 1 486s Energy at sites (9, 10) is -109.15104350799 486s ****************************************************************** 486s *** Information on right sweep 1 of instruction 0: 486s *** Elapsed wall time = 0.921361 seconds 486s *** |--> S.join = 0.003384 seconds 486s *** |--> S.solve = 0.54335 seconds 486s *** |--> S.split = 0.014576 seconds 486s *** |--> Tensor update = 0.359377 seconds 486s *** |--> create = 0.051891 seconds 486s *** |--> destroy = 0.006246 seconds 486s *** |--> disk write = 0.043529 seconds 486s *** |--> disk read = 0.024059 seconds 486s *** |--> calc = 0.233572 seconds 486s *** Disk write bandwidth = 435.52627148083 MB/s 486s *** Disk read bandwidth = 787.856835588423 MB/s 486s *** Minimum energy = -109.151043507991 486s *** Maximum discarded weight = 0 486s *** Energy difference with respect to previous leftright sweep = 2.8421709430404e-14 486s ****************************************************************** 486s *** Information on completed instruction 0: 486s *** The reduced virtual dimension DSU(2) = 500 486s *** The total number of reduced MPS variables = 42088 486s *** Minimum energy encountered during all instructions = -109.151043507991 486s *** Minimum energy encountered during the last sweep = -109.151043507991 486s *** Maximum discarded weight during the last sweep = 0 486s ****************************************************************** 486s Stats: nIt(DAVIDSON) = 6 486s Energy at sites (10, 11) is -109.151043507997 486s Stats: nIt(DAVIDSON) = 9 486s Energy at sites (9, 10) is -109.151043508009 486s Stats: nIt(DAVIDSON) = 9 486s Energy at sites (8, 9) is -109.15104350801 486s Stats: nIt(DAVIDSON) = 11 486s Energy at sites (7, 8) is -109.151043508012 487s Stats: nIt(DAVIDSON) = 15 487s Energy at sites (6, 7) is -109.151043508014 490s Stats: nIt(DAVIDSON) = 15 490s Energy at sites (5, 6) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 9 492s Energy at sites (4, 5) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (3, 4) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (2, 3) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (1, 2) is -109.15104350802 492s ****************************************************************** 492s *** Information on left sweep 0 of instruction 1: 492s *** Elapsed wall time = 6.126571 seconds 492s *** |--> S.join = 0.003494 seconds 492s *** |--> S.solve = 5.727125 seconds 492s *** |--> S.split = 0.01472 seconds 492s *** |--> Tensor update = 0.380664 seconds 492s *** |--> create = 0.052273 seconds 492s *** |--> destroy = 0.006597 seconds 492s *** |--> disk write = 0.043673 seconds 492s *** |--> disk read = 0.023275 seconds 492s *** |--> calc = 0.254744 seconds 492s *** Disk write bandwidth = 434.022109940281 MB/s 492s *** Disk read bandwidth = 814.5230105817 MB/s 492s *** Minimum energy = -109.15104350802 492s *** Maximum discarded weight = 0 492s ****************************************************************** 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (0, 1) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (1, 2) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (2, 3) is -109.15104350802 492s Stats: nIt(DAVIDSON) = 1 492s Energy at sites (3, 4) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (4, 5) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (5, 6) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (6, 7) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (7, 8) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (8, 9) is -109.15104350802 493s Stats: nIt(DAVIDSON) = 1 493s Energy at sites (9, 10) is -109.15104350802 493s ****************************************************************** 493s *** Information on right sweep 0 of instruction 1: 493s *** Elapsed wall time = 0.92358 seconds 493s *** |--> S.join = 0.003531 seconds 493s *** |--> S.solve = 0.540972 seconds 493s *** |--> S.split = 0.014623 seconds 493s *** |--> Tensor update = 0.363968 seconds 493s *** |--> create = 0.053161 seconds 493s *** |--> destroy = 0.007346 seconds 493s *** |--> disk write = 0.044779 seconds 493s *** |--> disk read = 0.025835 seconds 493s *** |--> calc = 0.23276 seconds 493s *** Disk write bandwidth = 423.368611878092 MB/s 493s *** Disk read bandwidth = 733.696443097421 MB/s 493s *** Minimum energy = -109.15104350802 493s *** Maximum discarded weight = 0 493s *** Energy difference with respect to previous leftright sweep = 2.9686475500057e-11 493s ****************************************************************** 493s *** Information on completed instruction 1: 493s *** The reduced virtual dimension DSU(2) = 1000 493s *** The total number of reduced MPS variables = 42088 493s *** Minimum energy encountered during all instructions = -109.15104350802 493s *** Minimum energy encountered during the last sweep = -109.15104350802 493s *** Maximum discarded weight during the last sweep = 0 493s ****************************************************************** 493s **************************************************** 493s *** 2-RDM, 3-RDM, and Correlations calculation *** 493s **************************************************** 494s N(N-1) = 90 494s Double trace of DMRG 2-RDM = 90.0000000000001 494s Econst + 0.5 * trace(2DM-A * Ham) = -109.15104350802 494s NOON of irrep Ag = [ 1.98871063379449 , 1.97536197526192 , 0.00984591691999896 , 0.0047046141234079 ]. 494s NOON of irrep B2g = [ 0.0697523320110174 ]. 494s NOON of irrep B3g = [ 0.0697523320112978 ]. 494s NOON of irrep B1u = [ 1.97776169567075 , 0.0233211325733282 , 0.00720716793103371 , 0.00159956992485943 ]. 494s NOON of irrep B2u = [ 1.93599131488884 ]. 494s NOON of irrep B3u = [ 1.93599131488906 ]. 496s Single-orbital entropies (Hamiltonian index order is used!) = [ 1.07463492294478 , 1.33874688760925 , 1.37978701881907 , 1.20421783550007 , 0.251356900696488 , 0.251356900696987 , 1.04222964414786 , 1.36623614075816 , 1.27404307841767 , 0.225830091423431 , 0.240067153226 , 0.240067153225589 ]. 496s Idistance(0) = 8.93660295365273 496s Idistance(1) = 11.6738929001549 496s Idistance(2) = 19.8477340922732 496s N(N-1)(N-2) = 720 496s Triple trace of DMRG 3-RDM = 720.000000000004 496s *********************************************************** 496s *** Timing information 2-RDM, 3-RDM, and Correlations *** 496s *********************************************************** 496s *** Elapsed wall time = 2.776525 seconds 496s *** |--> MPS gauge change = 0.006604 seconds 496s *** |--> Diagram calc = 0.88148 seconds 496s *** |--> Tensor update = 1.869267 seconds 496s *** |--> create = 0.219268 seconds 496s *** |--> destroy = 0.03276 seconds 496s *** |--> disk write = 0.099378 seconds 496s *** |--> disk read = 0.063555 seconds 496s *** |--> calc = 1.455674 seconds 496s *** Disk write bandwidth = 381.744107774184 MB/s 496s *** Disk read bandwidth = 596.915521082257 MB/s 496s *********************************************************** 501s CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 4.779095 seconds. 501s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). 505s CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 4.6746 seconds. 505s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). 510s CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 4.649376 seconds. 510s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). 515s CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 4.651238 seconds. 515s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). 519s CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 4.680232 seconds. 520s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 5 , 5 ). 524s CheMPS2::DMRG::Symm4RDM( 5 , 5 ) : Elapsed wall time = 4.66348 seconds. 524s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 6 ). 529s CheMPS2::DMRG::Symm4RDM( 6 , 6 ) : Elapsed wall time = 4.667184 seconds. 529s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 7 ). 534s CheMPS2::DMRG::Symm4RDM( 7 , 7 ) : Elapsed wall time = 4.668334 seconds. 534s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 8 ). 538s CheMPS2::DMRG::Symm4RDM( 8 , 8 ) : Elapsed wall time = 4.662007 seconds. 538s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 9 ). 543s CheMPS2::DMRG::Symm4RDM( 9 , 9 ) : Elapsed wall time = 4.671962 seconds. 543s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 10 , 10 ). 548s CheMPS2::DMRG::Symm4RDM( 10 , 10 ) : Elapsed wall time = 4.654603 seconds. 548s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 11 , 11 ). 552s CheMPS2::DMRG::Symm4RDM( 11 , 11 ) : Elapsed wall time = 4.682026 seconds. 552s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). 553s DMRG::solve_fock : Accuracy = 2.77555756156289e-16 555s DMRG::solve_fock : Accuracy = 3.77475828372553e-15 557s CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 4.69547 seconds. 557s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). 557s DMRG::solve_fock : Accuracy = 2.77555756156289e-15 560s DMRG::solve_fock : Accuracy = 1.22124532708767e-15 562s CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 4.720044 seconds. 562s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). 562s DMRG::solve_fock : Accuracy = 4.44089209850063e-15 564s DMRG::solve_fock : Accuracy = 1.66533453693773e-15 566s CheMPS2::DMRG::Symm4RDM( 0 , 3 ) : Elapsed wall time = 4.714822 seconds. 567s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 4 ). 567s DMRG::solve_fock : Accuracy = 4.44089209850063e-16 569s DMRG::solve_fock : Accuracy = 3.10862446895044e-15 571s CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 4.693394 seconds. 571s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). 572s DMRG::solve_fock : Accuracy = 5.32907051820075e-15 574s DMRG::solve_fock : Accuracy = 1.22124532708767e-15 576s CheMPS2::DMRG::Symm4RDM( 1 , 3 ) : Elapsed wall time = 4.692443 seconds. 576s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 4 ). 576s DMRG::solve_fock : Accuracy = 3.33066907387547e-16 579s DMRG::solve_fock : Accuracy = 3.77475828372553e-15 581s CheMPS2::DMRG::Symm4RDM( 2 , 3 ) : Elapsed wall time = 4.676236 seconds. 581s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 4 ). 581s DMRG::solve_fock : Accuracy = 6.21724893790088e-15 583s DMRG::solve_fock : Accuracy = 2.44249065417534e-15 585s CheMPS2::DMRG::Symm4RDM( 6 , 7 ) : Elapsed wall time = 4.664887 seconds. 585s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 8 ). 585s DMRG::solve_fock : Accuracy = 5.77315972805081e-15 588s DMRG::solve_fock : Accuracy = 1.77635683940025e-15 590s CheMPS2::DMRG::Symm4RDM( 6 , 8 ) : Elapsed wall time = 4.753949 seconds. 590s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 9 ). 590s DMRG::solve_fock : Accuracy = 2.44249065417534e-15 593s DMRG::solve_fock : Accuracy = 6.38378239159465e-16 595s CheMPS2::DMRG::Symm4RDM( 6 , 9 ) : Elapsed wall time = 4.851515 seconds. 595s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 6 , 10 ). 595s DMRG::solve_fock : Accuracy = 6.21724893790088e-15 597s DMRG::solve_fock : Accuracy = 4.66293670342566e-15 600s CheMPS2::DMRG::Symm4RDM( 7 , 8 ) : Elapsed wall time = 4.687621 seconds. 600s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 9 ). 600s DMRG::solve_fock : Accuracy = 2.44249065417534e-15 602s DMRG::solve_fock : Accuracy = 7.7715611723761e-16 604s CheMPS2::DMRG::Symm4RDM( 7 , 9 ) : Elapsed wall time = 4.720941 seconds. 604s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 7 , 10 ). 604s DMRG::solve_fock : Accuracy = 2.55351295663786e-15 607s DMRG::solve_fock : Accuracy = 6.10622663543836e-16 609s CheMPS2::DMRG::Symm4RDM( 8 , 9 ) : Elapsed wall time = 4.69152 seconds. 609s Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 8 , 10 ). 609s Info on DMRG::operators rm call to system: 0 609s CASPT2 : Deviation from pseudocanonical = 3.11380853675785 609s No file /tmp/CheMPS2_eri_temp.h5 found. 609s CASPT2 : Deviation from pseudocanonical = 2.53741874989593e-15 609s CASPT2 : Old size V_SD space = 7826 610s CASPT2 : Wall time tensors = 0.396545 seconds 614s CASPT2 : New size V_SD space = 7766 614s CASPT2 : Wall time diag(ovlp) = 4.088762 seconds 614s CASPT2 : Solution algorithm = Davidson 614s CASPT2 : Minimum(diagonal) = 1.24525740108895 614s CASPT2 : Number of iterations = 13 614s CASPT2 : Residual norm = 3.55077058725587e-11 614s CASPT2 : Reference weight = 0.971378386012735 614s CASPT2 : Wall time solution = 0.162792 seconds 614s CASPT2 : E2 [DIAGONAL] = -0.11618699512458 614s CASPT2 : E2 [NON-VARIATIONAL] = -0.116979484090058 614s CASPT2 : E2 [VARIATIONAL] = -0.116979484090065 614s E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -109.26802299211 614s Info on system( rm CheMPS2_DIIS.h5 ) = 0 614s 614s autopkgtest [15:27:51]: test bintest: -----------------------] 615s autopkgtest [15:27:52]: test bintest: - - - - - - - - - - results - - - - - - - - - - 615s bintest PASS 616s autopkgtest [15:27:53]: @@@@@@@@@@@@@@@@@@@@ summary 616s libtest PASS 616s pytest PASS 616s bintest PASS