From ef91a83259844488194ff2a8eab323d8178adb4d Mon Sep 17 00:00:00 2001 From: Serguei Patchkovskii Date: Tue, 24 Sep 2024 18:30:20 +0200 Subject: [PATCH] Added evaluation of spin-resolved 1-RDM --- MANIFEST | 75 +- README.txt | 8 +- constants.f90 | 2 +- math.f90 | 2 +- os_integral_operators.f90 | 2 +- sd_core.f90 | 2 +- sd_v2.f90 | 4 +- superdyson.f90 | 6 +- test/ar2p-slater_srdm_nosym.chk | 1 + test/ar2p-slater_srdm_nosym.inp | 17 + test/ar2p-slater_srdm_nosym.out_ref | 743 ++++ test/h2p-slater_srdm.chk | 1 + test/h2p-slater_srdm.inp | 17 + test/h2p-slater_srdm.out_ref | 561 +++ test/qc/ar2p-a.dets | 1 + test/qc/ar2p-b.dets | 1 + test/qc/ar2p.mos | 5619 +++++++++++++++++++++++++++ test/run-all.sh | 4 +- test/scripts/check_general.sh | 6 +- tr_1rdm.f90 | 253 +- tr_1rdm_driver.f90 | 2 +- 21 files changed, 7191 insertions(+), 136 deletions(-) create mode 120000 test/ar2p-slater_srdm_nosym.chk create mode 100644 test/ar2p-slater_srdm_nosym.inp create mode 100644 test/ar2p-slater_srdm_nosym.out_ref create mode 120000 test/h2p-slater_srdm.chk create mode 100644 test/h2p-slater_srdm.inp create mode 100644 test/h2p-slater_srdm.out_ref create mode 100644 test/qc/ar2p-a.dets create mode 100644 test/qc/ar2p-b.dets create mode 100644 test/qc/ar2p.mos diff --git a/MANIFEST b/MANIFEST index ce1603c..5eda60e 100644 --- a/MANIFEST +++ b/MANIFEST @@ -1,4 +1,4 @@ -2eba28e50fba01b1502202deaacc417f174d7d0506d5903fa269c7bd773a6f00 README.txt +862c4d9c6438fcdd3725a0bbcbdf1cd1938d40b9202420ba81a59f2d85ec6810 README.txt 207c171de150c5d88c83c8f3f811b47290c205049c29d4bf181983458e065e8f Makefile 99dae86d12f4db8b1d505ad05a325282719efef12b764adaea6817e8fc42ee93 accuracy.f90 20cf956ac9d0281aa1a1033005cdf2a05945cd72187882a6f6f23c3cf70b1ec8 block_determinant.f90 @@ -31,45 +31,45 @@ f58252c37377df3fd39581fc66a5a8c447c55de03dbe084f3796891cfe48ec4d import_gamess_ 246d53ac5f977bf2b6ec9e118af923c7cfaa070263eb3d908f2dce27c3a14c65 os_integral_operators.f90 defcef4bb6b7c6e49ea4b36c97c2e1d360a58db995d521cfb4f010ca022729de printing.f90 51c1b99dd606ede2201e05f248a40b610d59b18326627de4692e14176658cd82 sd_core.f90 -a85a6ac8dd0d730bf4ad6eb8e4b86c660b37a3fc8782e62174bb162f81d0f344 sd_v2.f90 +e994af3a87fc3a0320e4fb71cf86e9d853571349ada46880abc3d827e49d581f sd_v2.f90 b5c64f99f8579e077101f3a53cf4de442f32a4d16de35410ff7edddfe33c2cd5 sort_tools.f90 5019f85ab3b9d3ef4618840ba7d89a5ae2c3ef83b45f5ec5f8f28f1d7266b7c6 superdyson_driver.f90 -b4168f822219b68912acb96f3dbaf8c929dec8c974ee24f651f87ba2413ae5fa superdyson.f90 +eed7516a6a01d95a5ee4086486828659d492e1e02d071f26a0e39c506cdbcd15 superdyson.f90 80b8a12f371d90a5d19bada8699b3b3c2145d5e6d8ba54ab1bd321304968c2c0 timer.f90 -b5f8bd54a276b14ffc9287603a8a713fecfa2780233828ab61f5f7804be9daa3 tr_1rdm_driver.f90 -71d00e445850c52c5489e21ceb89233c34d933916a4f26f9333de63b4d1e8cc9 tr_1rdm.f90 +1736a678425382c090d7160d00864b8d0d853b1f757ec85e70d72690a01250af tr_1rdm_driver.f90 +5900ee01dd7ca1024e692a040e7f6760a82f196547d9811afab74064dbf769f9 tr_1rdm.f90 a862084715d74552f7ebdb6278991b224d793bd9e9ec15839791d659eaaca707 versions.f90 9df68599c6c105bf3a250b8b301fc9416a7b9b89fa2ac2f7de719347b6d5db13 dgedi.f da7633318ff237070968e090fe97dd19b97b55c1a9bdbfc9b1b729cdde2d0730 dgefa.f eda31a04f8c057568463db1ef2100512cbd4e682c3c300f937495cf1e1454f2c ps_savemos.src f34bd1b1efbb209d523478066a06dfb6eec259e81f628215e12fca743f7721bd det_conv.awk 5beb39341ed6a40f49a6739f4c851ad6dd0ab8a7472373a0a3b3c8c525b3d7b4 extract_dat.awk -8814ec28c898f13e692a8ec57174044cb640926235b0452b13fbd764dec89ab7 overlap.sh +476429209bb88b98a47d4ba65d5ef3db864e74cb644e5dc2153228de8cd7f829 overlap.sh ae281286eb776da2d4d6f2063444fdc4e7aedd0611d0a31ccd0f832a3b8ea25a make-depend.sh e3b0c44298fc1c149afbf4c8996fb92427ae41e4649b934ca495991b7852b855 preprocess/.this directory is needed -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/c6h5f-lowdin_rdm_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/c6h5f-lowdin_rdm_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co-rhf_dipole_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co-rhf_en_C_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co-rhf_en_O_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-lowdin_dysonx_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-lowdin_dysonx_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-slater_dyson_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-slater_dyson_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-slater_dysonx_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/co2-slater_dysonx_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/n2-lowdin_prop_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/n2-lowdin_prop_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/n2-lowdin_rdm_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/n2-lowdin_rdm_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/sf6c-slater_rdm_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/sf6c-slater_rdm_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-lowdin_dipole_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-lowdin_dipole_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-slater_dipole_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-slater_dipole_sym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-slater_overlap_nosym.chk -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/so2-slater_overlap_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/c6h5f-lowdin_rdm_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/c6h5f-lowdin_rdm_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co-rhf_dipole_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co-rhf_en_C_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co-rhf_en_O_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-lowdin_dysonx_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-lowdin_dysonx_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-slater_dyson_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-slater_dyson_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-slater_dysonx_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/co2-slater_dysonx_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/n2-lowdin_prop_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/n2-lowdin_prop_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/n2-lowdin_rdm_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/n2-lowdin_rdm_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/sf6c-slater_rdm_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/sf6c-slater_rdm_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-lowdin_dipole_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-lowdin_dipole_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-slater_dipole_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-slater_dipole_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-slater_overlap_nosym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/so2-slater_overlap_sym.chk 02b87298c30608ee693821b601d331056ed497b923b9cd2f5b63c79eb4c14a45 test/qc/c6h5fc-rohf_a2.dets 45fb44736091a8f0a6ada258d110428a2765f7488c99b21485bc9122021085e6 test/qc/c6h5fc-rohf_a2.mos 02b87298c30608ee693821b601d331056ed497b923b9cd2f5b63c79eb4c14a45 test/qc/c6h5fc-rohf_b2.dets @@ -100,7 +100,10 @@ ab7e7944c71666f728d3f9b222dd04383046a533cfd2321107da5fc2054f9497 test/qc/h2+.mo 2ba0c5553347cffb440ef1ddec80b49439bec6a28363d5849e315444b3ed4575 test/qc/h2-2b1u.dets 5d8ef6c1d3e0e3b8a6dcaaee366ee6ae6cebaef72cb467fedb8c26d5853398cf test/qc/h2+gs_a.dets 0cbb1d413da79cd0e4afc8ced3b093d6f8b42484c081b5d094410603b317ef7f test/qc/h2+gs_b.dets -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/scripts/check_general.sh +d53b743d1a17d6ea16c6037b75cddfad9b1c91c9dda4f86e5bd790f6ef44fa65 test/qc/ar2p-a.dets +1eafb19d2fac1816cb9096ff0f5aa05c3537fdcbac027c9d4845e2bd4de69a67 test/qc/ar2p-b.dets +05ddfc9806665596207b42501dfb4f3df6463dd3e71fd6e2efc5e9d33b241460 test/qc/ar2p.mos +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/scripts/check_general.sh e599de43f788c8a8f62cd733ae4936ffd8c14a415f043878d25347cb1e54ca16 test/sf6c-slater_rdm_sym.inp 6f4ceba8b2020d1951f9b1f1b58b7f527dd3bb65eb8d21855930ccf4f62444f2 test/c6h5f-lowdin_rdm_nosym.inp 20da31ea0123889f580703a413b532a930d88a6611703e39167e8b5782f1ba68 test/n2-lowdin_rdm_nosym.out_ref @@ -109,6 +112,7 @@ ff76a1849d0e18ab31a1e181567abcba6d202ae274f331fc97c63b2ed361a339 test/so2-lowdi 975207aff576c76ef0a5c474c2614a3532a848aea99fdc23200c85e44846561f test/c6h5f-lowdin_rdm_sym.inp 7b0f9a1e351ec39b21d32262399a14463706075146f62a13b44d9d88be9a2f04 test/sf6c-slater_rdm_sym.out_ref 8b7f6553a82625acccc635f5557fd2c8aa8457d1ff412d0d2024216ba95d6ad1 test/c6h5f-lowdin_rdm_sym.out_ref +d7bcbe5ba7df05c62074c811b6d608f634fbe880468d086476ea1eb719bc12b9 test/h2p-slater_srdm.inp 1ccb3814c335227a71ed1d967bc4c49a655b211bf7eb5aaa7c8600be61d2d6de test/clean.sh 481f25b47b0c6ab9791c82f996d7dbb582643e11c71eeb1c59f8710326f9da8a test/so2-slater_overlap_nosym.out_ref 0c12b5326adda0cbc47f6cc6d0b92c6b2c6db4544b69c8b38ea31dc8f737f8ae test/co-rhf_dipole_sym.inp @@ -128,13 +132,14 @@ bbe205a144911067f774e93004f120581699822a2e729e4884bfa14212287955 test/h2a-slate 9cc52ddd602a38f672df0814302f8e5274a9b0b40b70ee62c46492b415f65587 test/co2-lowdin_dysonx_sym.inp 7100928a660a3c78df8c3863aaac0377c7fdef503f811d5cd4f07ff0715bf9d2 test/n2-lowdin_rdm_sym.out_ref c8c29f0fa8e9ca529c5bc573978f7537ea6a9d3c6aa1d36def66c648aa12b5dc test/co2-lowdin_dysonx_sym.out_ref -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/h2b-slater_dysonx_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/h2b-slater_dysonx_sym.chk ab78c123d9e124743d07d3b54f4a955b37e130fa57f1457a3b9c23f056340672 test/co2-slater_dyson_nosym.inp -7a3493228463050d4d3c7d836f22e7beae2451eb99d24df95c5611552e1572b6 test/run-all.sh +6aac2899cb1943917200e44e88e90cf29fe85ced457b36fdc5d5905431da727c test/run-all.sh b9c260c13dcdf9923c9d0c94cc550c5a595ced53f92eefb2cb7fdf4c7273808d test/co2-slater_dyson_nosym.out_ref -6df70628d79e98537647a472b2c711b4bb7a359c955e35b4bb9ebf974dc7845c test/h2a-slater_dysonx_sym.chk +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/h2a-slater_dysonx_sym.chk eeac4d83aa1c92f323988db7f34a4b3372ccba7029ea9454b60cab4c1cf6fa8b test/co2-slater_dyson_sym.inp dea11a0d0c7a55b7b63f982f43e7380b63ed8821106040564385800c8638184f test/co2-slater_dyson_sym.out_ref +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/h2p-slater_srdm.chk 666eb7aa2d8e86681ac7ab22bbfc5fa9de7bd8cd370cbfebb20e99faa4780a87 test/co2-slater_dysonx_nosym.inp 1b6168e110df4e1eb9e71a3342475993317536922d93bc73c5357d23aa7fbb93 test/sf6c-slater_rdm_nosym.inp d8343c77e3af57396c7eabcfd64a489ef495e6b3690217e1f12605a1e55489a7 test/co2-slater_dysonx_nosym.out_ref @@ -155,6 +160,10 @@ e5b7e151b0c60b6b4b9289fe1809720b6b674db20f1e01f3379fc83e61559779 test/so2-slate ca0e0d57d982268f9928f7bcd1af4b6f5acb9372dec934a818e0820fb4bbf198 test/so2-slater_overlap_nosym.inp 624c63d30248a342a3fa4aaa010963607cb9bc7b688be63e7fba913ba319d44d test/so2-slater_dipole_nosym.out_ref a216a70fd5ae819de860802b2309a12e1b01a268319f335cd4494b2ffba1135b test/h2b-slater_dysonx_sym.inp +154da18afb73b5599b0df9c005102116413713473dfc7b5f74f1663cd7477ee1 test/h2p-slater_srdm.out_ref +a4625eee4c999cfc5dcece17649d397f599d46fc7737de0809ef50ce01f3857c test/ar2p-slater_srdm_nosym.inp +c30ee5cae6164bf7080800740539ab1872e97989273c24c8461131e0a98dc56e test/ar2p-slater_srdm_nosym.out_ref +834bbf3fd853b0382f8707a37f4cf79e24dcccc43197fc28546796843a3b1e89 test/ar2p-slater_srdm_nosym.chk 95b31c09c969c02c4721e6f41272cfb829980daa5a6ae2382cd8d7570ba71f39 gamess-example/ref_out/co-rhf.dat.bz2 3ee38abe3a4eed83ab7fa47894f1b86ac2c8695a7c859d1d4c27f753d62e5dcc gamess-example/ref_out/co-rhf.out.bz2 3fe2203304173b66609b59149d0c7f0f17982ac9f22d3b36d306edf6867f43f4 gamess-example/ref_out/co_dyson.out.bz2 diff --git a/README.txt b/README.txt index 3a2a849..75f5e04 100644 --- a/README.txt +++ b/README.txt @@ -1,6 +1,6 @@ exit 1 -Last updated: Sept. 29, 2021 +Last updated: Sept. 24, 2024 ============ IMPORTANT: @@ -190,6 +190,12 @@ default value is given after the equals sign. decomposition is identical to the natural orbitals and their occupation numbers. + '1-srdm' - Similar to '1-rdm', but calculates spin-resolved density matrix, + which is represented by four spin blocks (AA, AB, BA, and BB). + The '1-rdm' result is equivalent to the sum of the "AA" and "BB" + blocks of '1-srdm', but keep in mind that the singular vectors + may well be different! + BRAKET_OPERATOR = 'dipole' Definition of the operator for TASK='braket'. Can be one of: diff --git a/constants.f90 b/constants.f90 index cee9404..73f2a4d 100644 --- a/constants.f90 +++ b/constants.f90 @@ -8,7 +8,7 @@ module constants implicit none public ! - character(len=clen), save :: rcsid_constants = "$Id: constants.f90,v 1.2 2021/09/29 13:46:03 ps Exp ps $" + character(len=clen), save :: rcsid_constants = "$Id: constants.f90,v 1.2 2021/09/29 13:46:03 ps Exp $" ! ! Mathematical constants ! diff --git a/math.f90 b/math.f90 index fa3807b..cbb665c 100644 --- a/math.f90 +++ b/math.f90 @@ -22,7 +22,7 @@ module math public MathInterpolate public rcsid_math ! - character(len=clen), save :: rcsid_math = "$Id: math.f90,v 1.4 2021/09/29 13:43:22 ps Exp $" + character(len=clen), save :: rcsid_math = "$Id: math.f90,v 1.5 2022/08/02 08:51:57 ps Exp $" ! ! Fortran does not allow choosing a specific function based on the type ! of the result alone. Therefore, we are forced to use some trickery. diff --git a/os_integral_operators.f90 b/os_integral_operators.f90 index 0bf4994..90b6933 100644 --- a/os_integral_operators.f90 +++ b/os_integral_operators.f90 @@ -7,7 +7,7 @@ module os_integral_operators public ! character(len=clen), save :: rcsid_os_integral_operators = & - "$Id: os_integral_operators.f90,v 1.3 2021/09/29 13:46:03 ps Exp ps $" + "$Id: os_integral_operators.f90,v 1.3 2021/09/29 13:46:03 ps Exp $" ! ! 1/(1+r**2) - needed to implement soft-coulomb integrals and complex ! continuation of the Coulomb interaction diff --git a/sd_core.f90 b/sd_core.f90 index 87a1f40..6025f4e 100644 --- a/sd_core.f90 +++ b/sd_core.f90 @@ -43,7 +43,7 @@ module sd_core ! must be public. private sd_v2 ! - character(len=clen), save :: rcsid_sd_core = "$Id: sd_core.f90,v 1.30 2021/09/29 13:43:22 ps Exp $" + character(len=clen), save :: rcsid_sd_core = "$Id: sd_core.f90,v 1.31 2022/08/02 14:12:59 ps Exp $" ! integer, parameter :: lk = kind(.true.) integer, parameter :: lchar = 1024 diff --git a/sd_v2.f90 b/sd_v2.f90 index 3cb188f..b908884 100644 --- a/sd_v2.f90 +++ b/sd_v2.f90 @@ -28,7 +28,9 @@ program sd_v2 case ('braket','BRAKET') call call_superdyson case ('1-rdm','1-RDM') - call call_tr_1rdm + call call_tr_1rdm(spin_resolved=.false.) + case ('1-srdm','1-SRDM') + call call_tr_1rdm(spin_resolved=.true.) end select call TimerStop('start') call TimerReport diff --git a/superdyson.f90 b/superdyson.f90 index 3df0bf1..4c5de23 100644 --- a/superdyson.f90 +++ b/superdyson.f90 @@ -41,7 +41,7 @@ module superdyson public call_superdyson public rcsid_superdyson ! - character(len=clen), save :: rcsid_superdyson = "$Id: superdyson.f90,v 1.30 2021/09/29 13:43:22 ps Exp $" + character(len=clen), save :: rcsid_superdyson = "$Id: superdyson.f90,v 1.32 2024/09/24 16:08:06 ps Exp ps $" ! ! Local data for dyson ! @@ -479,8 +479,8 @@ subroutine accumulate_dyson(wgt,occbra,wdysondet,wdyson) real(rk), intent(in) :: wdysondet(:,:) ! One determinant's contribution to the Dyson/exchange orbital real(rk), intent(inout) :: wdyson(:,:,:) ! Thread-private copy of wdyson ! - integer(ik) :: moref ! Spatial MO indices - integer(ik) :: spinref ! Spin+space MO indices + integer(ik) :: moref ! Spatial MO indices + integer(ik) :: spinref ! Spin+space MO indices ! call TimerStart('accumulate_dyson') ! diff --git a/test/ar2p-slater_srdm_nosym.chk b/test/ar2p-slater_srdm_nosym.chk new file mode 120000 index 0000000..1337b49 --- /dev/null +++ b/test/ar2p-slater_srdm_nosym.chk @@ -0,0 +1 @@ +scripts/check_general.sh \ No newline at end of file diff --git a/test/ar2p-slater_srdm_nosym.inp b/test/ar2p-slater_srdm_nosym.inp new file mode 100644 index 0000000..3fb1007 --- /dev/null +++ b/test/ar2p-slater_srdm_nosym.inp @@ -0,0 +1,17 @@ + &SD_V2 + verbose = 1, + task = '1-srdm', + comment = 'Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2)' + nmobra = 18, + nmoket = 18, + ndetbra = 1 + ndetket = 1 + eps_cdet = 1e-10, + dont_check_s2 = .false., + file_cbra = 'qc/ar2p.mos', + file_cket = 'qc/ar2p.mos', + file_detbra = 'qc/ar2p-a.dets' + file_detket = 'qc/ar2p-b.dets' + use_symmetry = .false. + detail_timers = .true. + / diff --git a/test/ar2p-slater_srdm_nosym.out_ref b/test/ar2p-slater_srdm_nosym.out_ref new file mode 100644 index 0000000..5f98d70 --- /dev/null +++ b/test/ar2p-slater_srdm_nosym.out_ref @@ -0,0 +1,743 @@ +Version: Debug gfortran, built on balrog.mbi-berlin.de at Tue Sep 24 04:54:42 PM CEST 2024 + + $Id: accuracy.f90,v 1.5 2021/09/29 13:43:11 ps Exp $ + $Id: block_determinant.f90,v 1.5 2021/09/29 13:43:22 ps Exp $ + $Id: block_diag.f90,v 1.8 2021/09/29 13:43:22 ps Exp $ + $Id: block_matrices.f90,v 1.9 2021/09/29 13:43:22 ps Exp $ + $Id: constants.f90,v 1.2 2021/09/29 13:46:03 ps Exp $ + $Id: gamess_internal.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: import_gamess.f90,v 1.15 2022/08/02 08:51:57 ps Exp $ + $Id: lapack.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: math.f90,v 1.5 2022/08/02 08:51:57 ps Exp $ + $Id: os_integral_operators.f90,v 1.3 2021/09/29 13:46:03 ps Exp $ + $Id: printing.f90,v 1.2 2021/09/29 13:43:22 ps Exp $ + $Id: sd_core.f90,v 1.31 2022/08/02 14:12:59 ps Exp $ + $Id: sort_tools.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: superdyson.f90,v 1.31 2022/08/02 14:12:59 ps Exp $ + $Id: timer.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: tr_1rdm.f90,v 1.21 2021/09/29 13:43:22 ps Exp $ + +==== Options ==== +&SD_V2 + VERBOSE= 1, + TASK="1-srdm ", + BRAKET_OPERATOR="dipole ", + OP_CENTRE= 3*0.0000000000000000 , + OP_GAUSS= 1.0000000000000000 , + COMMENT="Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) ", + NMOBRA= 18, + NMOKET= 18, + NDETBRA= 1, + NDETKET= 1, + EPS_CDET= 1.0000000000000000E-010, + DONT_CHECK_S2=F, + FILE_CBRA="qc/ar2p.mos ", + FILE_CKET="qc/ar2p.mos ", + FILE_DETBRA="qc/ar2p-a.dets ", + FILE_DETKET="qc/ar2p-b.dets ", + EPS_INTEGRAL= 1.0000000000000000E-010, + USE_SYMMETRY=F, + DETAIL_TIMERS=T, + SIGN_BRA= 1.0000000000000000 , + SIGN_KET= 1.0000000000000000 , + / + +Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + task = 1-srdm + operator = dipole + naos = -1 + nmobra = 18 + nmoket = 18 + ndetbra = 1 + ndetket = 1 + eps_cdet = 0.100000E-09 + dont_check_s2 = F + own_integrals = T + Bra MO file = qc/ar2p.mos + Ket MO file = qc/ar2p.mos + Bra determinants = qc/ar2p-a.dets + Ket determinants = qc/ar2p-b.dets +import_gamess: Found 2 atoms +import_gamess: Found 178 Cartesian basis functions +import_gamess: Longest contraction has 15 primitives +import_gamess: Found 8 shell batches +import_gamess: Largest batch contains 8 shells +import_gamess: Largest batch contains 30 orbitals +import_gamess: Found 150 vectors in the set +import_gamess: Found 2 atoms +import_gamess: Found 178 Cartesian basis functions +import_gamess: Longest contraction has 15 primitives +import_gamess: Found 8 shell batches +import_gamess: Largest batch contains 8 shells +import_gamess: Largest batch contains 30 orbitals +import_gamess: Found 150 vectors in the set +Number of AOs in the reference: 178 + Number of AOs in the ion: 178 + Reference atoms = 2 + Ion atoms = 2 +Comparing 18 lowest MOs out of 18/ 18 + Max absolute coefficient = 0.744589 +Max coefficient difference = 0.00000 + The two sets match = T +Calculating spin-resolved 1-RDM +Number of electrons in reference and ion: 35 35 +Overlap mode + + parent norm is: 1.00000000 + parent S^2 expectation is: 0.75000000( 0.75000000) + + + ion norm is: 1.00000000 + ion S^2 expectation is: 0.75000000( 0.75000000) + + + Reference - ion MO correlations + Ref. MO Ion MO Overlap + ------- ------ ------- + 1 1 1.00000 + 2 2 1.00000 + 3 3 1.00000 + 4 4 1.00000 + 5 5 1.00000 + 6 6 1.00000 + 7 7 1.00000 + 8 8 1.00000 + 9 9 1.00000 + 10 10 1.00000 + 11 11 1.00000 + 12 12 1.00000 + 13 13 1.00000 + 14 14 1.00000 + 15 15 1.00000 + 16 16 1.00000 + 17 17 1.00000 + 18 18 1.00000 + +Setting MO overlaps to a unit matrix + Doubly occupied reference orbitals: 15 + Doubly occupied ion orbitals: 15 + Frozen core orbitals: 15 + +Done with preliminaries, beginning the calculation + + Determinant pairs processed: 1. + Determinant pairs cut off by weight: 0. +Determinant pairs cut off by distance: 0. +Determinant pairs cut off by symmetry: 0. + + AA 1-RDM in the MO basis + + + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 + 3 0.000000 0.000000 + 4 0.000000 0.000000 + 5 0.000000 0.000000 + 6 0.000000 0.000000 + 7 0.000000 0.000000 + 8 0.000000 0.000000 + 9 0.000000 0.000000 + 10 0.000000 0.000000 + 11 0.000000 0.000000 + 12 0.000000 0.000000 + 13 0.000000 0.000000 + 14 0.000000 0.000000 + 15 0.000000 0.000000 + 16 0.000000 0.000000 + 17 0.000000 0.000000 + 18 0.000000 0.000000 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + +Singular value decomposition accuracy check passed, eps = 0.22204E-12 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + + ----------------------------------------------- + Principal components of the AA 1-RDM (MO basis) + ----------------------------------------------- + + + 18 components of AA 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the AA 1-RDM (AO basis) + ----------------------------------------------- + + + 18 components of AA 1-RDM are in the null-space. + +--- TRANSITION AA 1-RDM SINGULAR VALUES --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $RDMPCEAA + $END +--- TRANSITION AA 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $VECRDMAA + $END + + ----------------------------------------------- + Principal components of the AB 1-RDM (MO basis) + ----------------------------------------------- + +Component 1 singular value 1.000000000 + + MO Left S.V. Right S.V. + -- --------- ---------- + 1 0.000000000000 0.000000000000 + 2 0.000000000000 0.000000000000 + 3 0.000000000000 0.000000000000 + 4 0.000000000000 0.000000000000 + 5 0.000000000000 0.000000000000 + 6 0.000000000000 0.000000000000 + 7 0.000000000000 0.000000000000 + 8 0.000000000000 0.000000000000 + 9 0.000000000000 0.000000000000 + 10 0.000000000000 0.000000000000 + 11 0.000000000000 0.000000000000 + 12 0.000000000000 0.000000000000 + 13 0.000000000000 0.000000000000 + 14 0.000000000000 0.000000000000 + 15 0.000000000000 0.000000000000 + 16 1.000000000000 -1.000000000000 + 17 0.000000000000 0.000000000000 + 18 0.000000000000 0.000000000000 + + + 17 components of AB 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the AB 1-RDM (AO basis) + ----------------------------------------------- + +Component 1 singular value 1.000000000 + + AO Type Left S.V. Right S.V. + -- ---- --------- ---------- + 1 AR 1 S -0.000058602787 0.000058602787 + 2 AR 1 S -0.000021506034 0.000021506034 + 3 AR 1 S -0.001509366630 0.001509366630 + 4 AR 1 S -0.001025116150 0.001025116150 + 5 AR 1 S 0.000971213737 -0.000971213737 + 6 AR 1 S 0.000362896154 -0.000362896154 + 7 AR 1 S 0.004795491060 -0.004795491060 + 8 AR 1 S 0.002097023270 -0.002097023270 + 9 AR 1 X 0.000000000000 0.000000000000 + 10 AR 1 Y 0.000000000000 0.000000000000 + 11 AR 1 Z 0.000257247999 -0.000257247999 + 12 AR 1 X 0.000000000000 0.000000000000 + 13 AR 1 Y 0.000000000000 0.000000000000 + 14 AR 1 Z 0.003320154340 -0.003320154340 + 15 AR 1 X 0.000000000000 0.000000000000 + 16 AR 1 Y 0.000000000000 0.000000000000 + 17 AR 1 Z 0.000029408081 -0.000029408081 + 18 AR 1 X 0.000000000000 0.000000000000 + 19 AR 1 Y 0.000000000000 0.000000000000 + 20 AR 1 Z -0.002224487520 0.002224487520 + 21 AR 1 X 0.000000000000 0.000000000000 + 22 AR 1 Y 0.000000000000 0.000000000000 + 23 AR 1 Z 0.744589418000 -0.744589418000 + 24 AR 1 X 0.000000000000 0.000000000000 + 25 AR 1 Y 0.000000000000 0.000000000000 + 26 AR 1 Z -0.040009754900 0.040009754900 + 27 AR 1 X 0.000000000000 0.000000000000 + 28 AR 1 Y 0.000000000000 0.000000000000 + 29 AR 1 Z -0.003373211150 0.003373211150 + 30 AR 1 XX -0.000004961196 0.000004961196 + 31 AR 1 YY -0.000004961196 0.000004961196 + 32 AR 1 ZZ 0.000009922392 -0.000009922392 + 33 AR 1 XY 0.000000000000 0.000000000000 + 34 AR 1 XZ 0.000000000000 0.000000000000 + 35 AR 1 YZ 0.000000000000 0.000000000000 + 36 AR 1 XX -0.000060283361 0.000060283361 + 37 AR 1 YY -0.000060283362 0.000060283362 + 38 AR 1 ZZ 0.000120566723 -0.000120566723 + 39 AR 1 XY 0.000000000000 0.000000000000 + 40 AR 1 XZ 0.000000000000 0.000000000000 + 41 AR 1 YZ 0.000000000000 0.000000000000 + 42 AR 1 XX -0.000420118796 0.000420118796 + 43 AR 1 YY -0.000420118798 0.000420118798 + 44 AR 1 ZZ 0.000840237594 -0.000840237594 + 45 AR 1 XY 0.000000000000 0.000000000000 + 46 AR 1 XZ 0.000000000000 0.000000000000 + 47 AR 1 YZ 0.000000000000 0.000000000000 + 48 AR 1 XX -0.000169167290 0.000169167290 + 49 AR 1 YY -0.000169167290 0.000169167290 + 50 AR 1 ZZ 0.000338334580 -0.000338334580 + 51 AR 1 XY 0.000000000000 0.000000000000 + 52 AR 1 XZ 0.000000000000 0.000000000000 + 53 AR 1 YZ 0.000000000000 0.000000000000 + 54 AR 1 XX -0.002121901990 0.002121901990 + 55 AR 1 YY -0.002121901990 0.002121901990 + 56 AR 1 ZZ 0.004243803970 -0.004243803970 + 57 AR 1 XY 0.000000000000 0.000000000000 + 58 AR 1 XZ 0.000000000000 0.000000000000 + 59 AR 1 YZ 0.000000000000 0.000000000000 + 60 AR 1 XXX 0.000000000000 0.000000000000 + 61 AR 1 YYY 0.000000000000 0.000000000000 + 62 AR 1 ZZZ 0.000000111999 -0.000000111999 + 63 AR 1 XXY 0.000000000000 0.000000000000 + 64 AR 1 XXZ -0.000000075131 0.000000075131 + 65 AR 1 YYX 0.000000000000 0.000000000000 + 66 AR 1 YYZ -0.000000075131 0.000000075131 + 67 AR 1 ZZX 0.000000000000 0.000000000000 + 68 AR 1 ZZY 0.000000000000 0.000000000000 + 69 AR 1 XYZ 0.000000000000 0.000000000000 + 70 AR 1 XXX 0.000000000000 0.000000000000 + 71 AR 1 YYY 0.000000000000 0.000000000000 + 72 AR 1 ZZZ -0.000216812691 0.000216812691 + 73 AR 1 XXY 0.000000000000 0.000000000000 + 74 AR 1 XXZ 0.000145442374 -0.000145442374 + 75 AR 1 YYX 0.000000000000 0.000000000000 + 76 AR 1 YYZ 0.000145442374 -0.000145442374 + 77 AR 1 ZZX 0.000000000000 0.000000000000 + 78 AR 1 ZZY 0.000000000000 0.000000000000 + 79 AR 1 XYZ 0.000000000000 0.000000000000 + 80 AR 1 XXX 0.000000000000 0.000000000000 + 81 AR 1 YYY 0.000000000000 0.000000000000 + 82 AR 1 ZZZ 0.000746561174 -0.000746561174 + 83 AR 1 XXY 0.000000000000 0.000000000000 + 84 AR 1 XXZ -0.000500808460 0.000500808460 + 85 AR 1 YYX 0.000000000000 0.000000000000 + 86 AR 1 YYZ -0.000500808460 0.000500808460 + 87 AR 1 ZZX 0.000000000000 0.000000000000 + 88 AR 1 ZZY 0.000000000000 0.000000000000 + 89 AR 1 XYZ 0.000000000000 0.000000000000 + 90 AR 2 S 0.000058602787 -0.000058602787 + 91 AR 2 S 0.000021506034 -0.000021506034 + 92 AR 2 S 0.001509366630 -0.001509366630 + 93 AR 2 S 0.001025116150 -0.001025116150 + 94 AR 2 S -0.000971213737 0.000971213737 + 95 AR 2 S -0.000362896154 0.000362896154 + 96 AR 2 S -0.004795491060 0.004795491060 + 97 AR 2 S -0.002097023270 0.002097023270 + 98 AR 2 X 0.000000000000 0.000000000000 + 99 AR 2 Y 0.000000000000 0.000000000000 + 100 AR 2 Z 0.000257247999 -0.000257247999 + 101 AR 2 X 0.000000000000 0.000000000000 + 102 AR 2 Y 0.000000000000 0.000000000000 + 103 AR 2 Z 0.003320154340 -0.003320154340 + 104 AR 2 X 0.000000000000 0.000000000000 + 105 AR 2 Y 0.000000000000 0.000000000000 + 106 AR 2 Z 0.000029408081 -0.000029408081 + 107 AR 2 X 0.000000000000 0.000000000000 + 108 AR 2 Y 0.000000000000 0.000000000000 + 109 AR 2 Z -0.002224487520 0.002224487520 + 110 AR 2 X 0.000000000000 0.000000000000 + 111 AR 2 Y 0.000000000000 0.000000000000 + 112 AR 2 Z 0.744589418000 -0.744589418000 + 113 AR 2 X 0.000000000000 0.000000000000 + 114 AR 2 Y 0.000000000000 0.000000000000 + 115 AR 2 Z -0.040009754900 0.040009754900 + 116 AR 2 X 0.000000000000 0.000000000000 + 117 AR 2 Y 0.000000000000 0.000000000000 + 118 AR 2 Z -0.003373211150 0.003373211150 + 119 AR 2 XX 0.000004961196 -0.000004961196 + 120 AR 2 YY 0.000004961196 -0.000004961196 + 121 AR 2 ZZ -0.000009922392 0.000009922392 + 122 AR 2 XY 0.000000000000 0.000000000000 + 123 AR 2 XZ 0.000000000000 0.000000000000 + 124 AR 2 YZ 0.000000000000 0.000000000000 + 125 AR 2 XX 0.000060283361 -0.000060283361 + 126 AR 2 YY 0.000060283362 -0.000060283362 + 127 AR 2 ZZ -0.000120566723 0.000120566723 + 128 AR 2 XY 0.000000000000 0.000000000000 + 129 AR 2 XZ 0.000000000000 0.000000000000 + 130 AR 2 YZ 0.000000000000 0.000000000000 + 131 AR 2 XX 0.000420118796 -0.000420118796 + 132 AR 2 YY 0.000420118798 -0.000420118798 + 133 AR 2 ZZ -0.000840237594 0.000840237594 + 134 AR 2 XY 0.000000000000 0.000000000000 + 135 AR 2 XZ 0.000000000000 0.000000000000 + 136 AR 2 YZ 0.000000000000 0.000000000000 + 137 AR 2 XX 0.000169167290 -0.000169167290 + 138 AR 2 YY 0.000169167290 -0.000169167290 + 139 AR 2 ZZ -0.000338334580 0.000338334580 + 140 AR 2 XY 0.000000000000 0.000000000000 + 141 AR 2 XZ 0.000000000000 0.000000000000 + 142 AR 2 YZ 0.000000000000 0.000000000000 + 143 AR 2 XX 0.002121901990 -0.002121901990 + 144 AR 2 YY 0.002121901990 -0.002121901990 + 145 AR 2 ZZ -0.004243803970 0.004243803970 + 146 AR 2 XY 0.000000000000 0.000000000000 + 147 AR 2 XZ 0.000000000000 0.000000000000 + 148 AR 2 YZ 0.000000000000 0.000000000000 + 149 AR 2 XXX 0.000000000000 0.000000000000 + 150 AR 2 YYY 0.000000000000 0.000000000000 + 151 AR 2 ZZZ 0.000000111999 -0.000000111999 + 152 AR 2 XXY 0.000000000000 0.000000000000 + 153 AR 2 XXZ -0.000000075131 0.000000075131 + 154 AR 2 YYX 0.000000000000 0.000000000000 + 155 AR 2 YYZ -0.000000075131 0.000000075131 + 156 AR 2 ZZX 0.000000000000 0.000000000000 + 157 AR 2 ZZY 0.000000000000 0.000000000000 + 158 AR 2 XYZ 0.000000000000 0.000000000000 + 159 AR 2 XXX 0.000000000000 0.000000000000 + 160 AR 2 YYY 0.000000000000 0.000000000000 + 161 AR 2 ZZZ -0.000216812691 0.000216812691 + 162 AR 2 XXY 0.000000000000 0.000000000000 + 163 AR 2 XXZ 0.000145442374 -0.000145442374 + 164 AR 2 YYX 0.000000000000 0.000000000000 + 165 AR 2 YYZ 0.000145442374 -0.000145442374 + 166 AR 2 ZZX 0.000000000000 0.000000000000 + 167 AR 2 ZZY 0.000000000000 0.000000000000 + 168 AR 2 XYZ 0.000000000000 0.000000000000 + 169 AR 2 XXX 0.000000000000 0.000000000000 + 170 AR 2 YYY 0.000000000000 0.000000000000 + 171 AR 2 ZZZ 0.000746561174 -0.000746561174 + 172 AR 2 XXY 0.000000000000 0.000000000000 + 173 AR 2 XXZ -0.000500808460 0.000500808460 + 174 AR 2 YYX 0.000000000000 0.000000000000 + 175 AR 2 YYZ -0.000500808460 0.000500808460 + 176 AR 2 ZZX 0.000000000000 0.000000000000 + 177 AR 2 ZZY 0.000000000000 0.000000000000 + 178 AR 2 XYZ 0.000000000000 0.000000000000 + + + 17 components of AB 1-RDM are in the null-space. + +--- TRANSITION AB 1-RDM SINGULAR VALUES --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $RDMPCEAB + 1.000000000000 + $END +--- TRANSITION AB 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $VECRDMAB + 1 1-0.58602787E-04-0.21506034E-04-0.15093666E-02-0.10251162E-02 0.97121374E-03 + 1 2 0.36289615E-03 0.47954911E-02 0.20970233E-02 0.00000000E+00 0.00000000E+00 + 1 3 0.25724800E-03 0.00000000E+00 0.00000000E+00 0.33201543E-02 0.00000000E+00 + 1 4 0.00000000E+00 0.29408081E-04 0.00000000E+00 0.00000000E+00-0.22244875E-02 + 1 5 0.00000000E+00 0.00000000E+00 0.74458942E+00 0.00000000E+00 0.00000000E+00 + 1 6-0.40009755E-01 0.00000000E+00 0.00000000E+00-0.33732111E-02-0.49611958E-05 + 1 7-0.49611960E-05 0.99223918E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 8-0.60283361E-04-0.60283362E-04 0.12056672E-03 0.00000000E+00 0.00000000E+00 + 1 9 0.00000000E+00-0.42011880E-03-0.42011880E-03 0.84023759E-03 0.00000000E+00 + 1 10 0.00000000E+00 0.00000000E+00-0.16916729E-03-0.16916729E-03 0.33833458E-03 + 1 11 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.21219020E-02-0.21219020E-02 + 1 12 0.42438040E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 13 0.00000000E+00 0.11199854E-06 0.00000000E+00-0.75130900E-07 0.00000000E+00 + 1 14-0.75130912E-07 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 15 0.00000000E+00-0.21681269E-03 0.00000000E+00 0.14544237E-03 0.00000000E+00 + 1 16 0.14544237E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 17 0.00000000E+00 0.74656117E-03 0.00000000E+00-0.50080846E-03 0.00000000E+00 + 1 18-0.50080846E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.58602787E-04 + 1 19 0.21506034E-04 0.15093666E-02 0.10251162E-02-0.97121374E-03-0.36289615E-03 + 1 20-0.47954911E-02-0.20970233E-02 0.00000000E+00 0.00000000E+00 0.25724800E-03 + 1 21 0.00000000E+00 0.00000000E+00 0.33201543E-02 0.00000000E+00 0.00000000E+00 + 1 22 0.29408081E-04 0.00000000E+00 0.00000000E+00-0.22244875E-02 0.00000000E+00 + 1 23 0.00000000E+00 0.74458942E+00 0.00000000E+00 0.00000000E+00-0.40009755E-01 + 1 24 0.00000000E+00 0.00000000E+00-0.33732111E-02 0.49611958E-05 0.49611960E-05 + 1 25-0.99223918E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.60283361E-04 + 1 26 0.60283362E-04-0.12056672E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 27 0.42011880E-03 0.42011880E-03-0.84023759E-03 0.00000000E+00 0.00000000E+00 + 1 28 0.00000000E+00 0.16916729E-03 0.16916729E-03-0.33833458E-03 0.00000000E+00 + 1 29 0.00000000E+00 0.00000000E+00 0.21219020E-02 0.21219020E-02-0.42438040E-02 + 1 30 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 31 0.11199854E-06 0.00000000E+00-0.75130900E-07 0.00000000E+00-0.75130912E-07 + 1 32 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 33-0.21681269E-03 0.00000000E+00 0.14544237E-03 0.00000000E+00 0.14544237E-03 + 1 34 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 35 0.74656117E-03 0.00000000E+00-0.50080846E-03 0.00000000E+00-0.50080846E-03 + 1 36 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 1 0.58602787E-04 0.21506034E-04 0.15093666E-02 0.10251162E-02-0.97121374E-03 + 2 2-0.36289615E-03-0.47954911E-02-0.20970233E-02 0.00000000E+00 0.00000000E+00 + 2 3-0.25724800E-03 0.00000000E+00 0.00000000E+00-0.33201543E-02 0.00000000E+00 + 2 4 0.00000000E+00-0.29408081E-04 0.00000000E+00 0.00000000E+00 0.22244875E-02 + 2 5 0.00000000E+00 0.00000000E+00-0.74458942E+00 0.00000000E+00 0.00000000E+00 + 2 6 0.40009755E-01 0.00000000E+00 0.00000000E+00 0.33732111E-02 0.49611958E-05 + 2 7 0.49611960E-05-0.99223918E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 8 0.60283361E-04 0.60283362E-04-0.12056672E-03 0.00000000E+00 0.00000000E+00 + 2 9 0.00000000E+00 0.42011880E-03 0.42011880E-03-0.84023759E-03 0.00000000E+00 + 2 10 0.00000000E+00 0.00000000E+00 0.16916729E-03 0.16916729E-03-0.33833458E-03 + 2 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.21219020E-02 0.21219020E-02 + 2 12-0.42438040E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 13 0.00000000E+00-0.11199854E-06 0.00000000E+00 0.75130900E-07 0.00000000E+00 + 2 14 0.75130912E-07 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 15 0.00000000E+00 0.21681269E-03 0.00000000E+00-0.14544237E-03 0.00000000E+00 + 2 16-0.14544237E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 17 0.00000000E+00-0.74656117E-03 0.00000000E+00 0.50080846E-03 0.00000000E+00 + 2 18 0.50080846E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.58602787E-04 + 2 19-0.21506034E-04-0.15093666E-02-0.10251162E-02 0.97121374E-03 0.36289615E-03 + 2 20 0.47954911E-02 0.20970233E-02 0.00000000E+00 0.00000000E+00-0.25724800E-03 + 2 21 0.00000000E+00 0.00000000E+00-0.33201543E-02 0.00000000E+00 0.00000000E+00 + 2 22-0.29408081E-04 0.00000000E+00 0.00000000E+00 0.22244875E-02 0.00000000E+00 + 2 23 0.00000000E+00-0.74458942E+00 0.00000000E+00 0.00000000E+00 0.40009755E-01 + 2 24 0.00000000E+00 0.00000000E+00 0.33732111E-02-0.49611958E-05-0.49611960E-05 + 2 25 0.99223918E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.60283361E-04 + 2 26-0.60283362E-04 0.12056672E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 27-0.42011880E-03-0.42011880E-03 0.84023759E-03 0.00000000E+00 0.00000000E+00 + 2 28 0.00000000E+00-0.16916729E-03-0.16916729E-03 0.33833458E-03 0.00000000E+00 + 2 29 0.00000000E+00 0.00000000E+00-0.21219020E-02-0.21219020E-02 0.42438040E-02 + 2 30 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 31-0.11199854E-06 0.00000000E+00 0.75130900E-07 0.00000000E+00 0.75130912E-07 + 2 32 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 33 0.21681269E-03 0.00000000E+00-0.14544237E-03 0.00000000E+00-0.14544237E-03 + 2 34 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2 35-0.74656117E-03 0.00000000E+00 0.50080846E-03 0.00000000E+00 0.50080846E-03 + 2 36 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + $END + + ----------------------------------------------- + Principal components of the BA 1-RDM (MO basis) + ----------------------------------------------- + + + 18 components of BA 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the BA 1-RDM (AO basis) + ----------------------------------------------- + + + 18 components of BA 1-RDM are in the null-space. + +--- TRANSITION BA 1-RDM SINGULAR VALUES --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $RDMPCEBA + $END +--- TRANSITION BA 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $VECRDMBA + $END + + ----------------------------------------------- + Principal components of the BB 1-RDM (MO basis) + ----------------------------------------------- + + + 18 components of BB 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the BB 1-RDM (AO basis) + ----------------------------------------------- + + + 18 components of BB 1-RDM are in the null-space. + +--- TRANSITION BB 1-RDM SINGULAR VALUES --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $RDMPCEBB + $END +--- TRANSITION BB 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + Ar2+ X^2\Sigma_u^+ (Sz=-1/2) to X^2\Sigma_u+ (Sz=+1/2) + $VECRDMBB + $END + + Timing data at 2024/09/24 17:12:39 + + Total time (seconds) Self time (seconds) + Timer Calls -------------------- ------------------- + ----- ----- Real CPU Real CPU + + start * 1. 0.1 0.6 0.0 0.0 + initialize_core_data 1. 0.1 0.1 0.0 0.0 + GAMESS import - parse 2. 0.0 0.0 0.0 0.0 + GAMESS AO OVERLAP 3. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE X 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Y 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Z 1. 0.0 0.0 0.0 0.0 + Transition 1RDM 1. 0.0 0.6 0.0 0.0 + Initialization 1. 0.0 0.3 0.0 0.0 + check_input_consistency 1. 0.0 0.0 0.0 0.0 + mat_ao_to_mo 1. 0.0 0.3 0.0 0.3 + Calculation 1. 0.0 0.1 0.0 0.0 + determinant_rdm 1. 0.0 0.1 0.0 0.1 + Output 1. 0.0 0.2 0.0 0.0 + block_gesvd 4. 0.0 0.2 0.0 0.2 + + ( 5 timers contributing less than 1% are not shown) + + + Timing data at 2024/09/24 17:12:39 + + Total time (seconds) Self time (seconds) + Timer Calls -------------------- ------------------- + ----- ----- Real CPU Real CPU + + start 1. 0.1 0.6 0.0 0.0 + initialize_core_data 1. 0.1 0.1 0.0 0.0 + GAMESS import - parse 2. 0.0 0.0 0.0 0.0 + GAMESS AO OVERLAP 3. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE X 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Y 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Z 1. 0.0 0.0 0.0 0.0 + Transition 1RDM 1. 0.0 0.6 0.0 0.0 + Initialization 1. 0.0 0.3 0.0 0.0 + check_input_consistency 1. 0.0 0.0 0.0 0.0 + mat_ao_to_mo 1. 0.0 0.3 0.0 0.3 + Calculation 1. 0.0 0.1 0.0 0.0 + determinant_rdm 1. 0.0 0.1 0.0 0.1 + Output 1. 0.0 0.2 0.0 0.0 + block_gesvd 4. 0.0 0.2 0.0 0.2 + + ( 5 timers contributing less than 1% are not shown) + diff --git a/test/h2p-slater_srdm.chk b/test/h2p-slater_srdm.chk new file mode 120000 index 0000000..1337b49 --- /dev/null +++ b/test/h2p-slater_srdm.chk @@ -0,0 +1 @@ +scripts/check_general.sh \ No newline at end of file diff --git a/test/h2p-slater_srdm.inp b/test/h2p-slater_srdm.inp new file mode 100644 index 0000000..07e13da --- /dev/null +++ b/test/h2p-slater_srdm.inp @@ -0,0 +1,17 @@ + &SD_V2 + verbose = 1, + task = '1-srdm', + comment = 'H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2)' + nmobra = 1, + nmoket = 1, + ndetbra = 1 + ndetket = 1 + eps_cdet = 1e-10, + dont_check_s2 = .false., + file_cbra = 'qc/h2+.mos', + file_cket = 'qc/h2+.mos', + file_detbra = 'qc/h2+gs_b.dets' + file_detket = 'qc/h2+gs_a.dets' + use_symmetry = .true. + detail_timers = .true. + / diff --git a/test/h2p-slater_srdm.out_ref b/test/h2p-slater_srdm.out_ref new file mode 100644 index 0000000..43ac103 --- /dev/null +++ b/test/h2p-slater_srdm.out_ref @@ -0,0 +1,561 @@ +Version: Debug gfortran, built on balrog.mbi-berlin.de at Tue Sep 24 04:54:42 PM CEST 2024 + + $Id: accuracy.f90,v 1.5 2021/09/29 13:43:11 ps Exp $ + $Id: block_determinant.f90,v 1.5 2021/09/29 13:43:22 ps Exp $ + $Id: block_diag.f90,v 1.8 2021/09/29 13:43:22 ps Exp $ + $Id: block_matrices.f90,v 1.9 2021/09/29 13:43:22 ps Exp $ + $Id: constants.f90,v 1.2 2021/09/29 13:46:03 ps Exp $ + $Id: gamess_internal.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: import_gamess.f90,v 1.15 2022/08/02 08:51:57 ps Exp $ + $Id: lapack.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: math.f90,v 1.5 2022/08/02 08:51:57 ps Exp $ + $Id: os_integral_operators.f90,v 1.3 2021/09/29 13:46:03 ps Exp $ + $Id: printing.f90,v 1.2 2021/09/29 13:43:22 ps Exp $ + $Id: sd_core.f90,v 1.31 2022/08/02 14:12:59 ps Exp $ + $Id: sort_tools.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: superdyson.f90,v 1.31 2022/08/02 14:12:59 ps Exp $ + $Id: timer.f90,v 1.4 2021/09/29 13:43:22 ps Exp $ + $Id: tr_1rdm.f90,v 1.21 2021/09/29 13:43:22 ps Exp $ + +==== Options ==== +&SD_V2 + VERBOSE= 1, + TASK="1-srdm ", + BRAKET_OPERATOR="dipole ", + OP_CENTRE= 3*0.0000000000000000 , + OP_GAUSS= 1.0000000000000000 , + COMMENT="H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) ", + NMOBRA= 1, + NMOKET= 1, + NDETBRA= 1, + NDETKET= 1, + EPS_CDET= 1.0000000000000000E-010, + DONT_CHECK_S2=F, + FILE_CBRA="qc/h2+.mos ", + FILE_CKET="qc/h2+.mos ", + FILE_DETBRA="qc/h2+gs_b.dets ", + FILE_DETKET="qc/h2+gs_a.dets ", + EPS_INTEGRAL= 1.0000000000000000E-010, + USE_SYMMETRY=T, + DETAIL_TIMERS=T, + SIGN_BRA= 1.0000000000000000 , + SIGN_KET= 1.0000000000000000 , + / + +H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + task = 1-srdm + operator = dipole + naos = -1 + nmobra = 1 + nmoket = 1 + ndetbra = 1 + ndetket = 1 + eps_cdet = 0.100000E-09 + dont_check_s2 = F + own_integrals = T + Bra MO file = qc/h2+.mos + Ket MO file = qc/h2+.mos + Bra determinants = qc/h2+gs_b.dets + Ket determinants = qc/h2+gs_a.dets +import_gamess: Found 3 atoms +import_gamess: Found 180 Cartesian basis functions +import_gamess: Longest contraction has 6 primitives +import_gamess: Found 12 shell batches +import_gamess: Largest batch contains 11 shells +import_gamess: Largest batch contains 60 orbitals +import_gamess: Found 180 vectors in the set +import_gamess: Found 3 atoms +import_gamess: Found 180 Cartesian basis functions +import_gamess: Longest contraction has 6 primitives +import_gamess: Found 12 shell batches +import_gamess: Largest batch contains 11 shells +import_gamess: Largest batch contains 60 orbitals +import_gamess: Found 180 vectors in the set +Number of AOs in the reference: 180 + Number of AOs in the ion: 180 + Reference atoms = 3 + Ion atoms = 3 +Comparing 1 lowest MOs out of 1/ 1 + Max absolute coefficient = 0.799098 +Max coefficient difference = 0.00000 + The two sets match = T +Calculating spin-resolved 1-RDM +Number of electrons in reference and ion: 1 1 +Overlap mode + + parent norm is: 1.00000000 + parent S^2 expectation is: 0.75000000( 0.75000000) + + + ion norm is: 1.00000000 + ion S^2 expectation is: 0.75000000( 0.75000000) + + + Reference - ion MO correlations + Ref. MO Ion MO Overlap + ------- ------ ------- + 1 1 1.00000 + +Setting MO overlaps to a unit matrix +MO overlap: max. number of rows: 1 +MO overlap: max. number of colums: 1 +MO overlap: found 1 blocks +MO overlap: 1 non-zero rows +MO overlap: 1 non-zero columns +MO overlap: block 1 rows 1 +MO overlap: block 1 columns 1 + + Doubly occupied reference orbitals: 0 + Doubly occupied ion orbitals: 0 + Frozen core orbitals: 0 + +Done with preliminaries, beginning the calculation + + Determinant pairs processed: 1. + Determinant pairs cut off by weight: 0. +Determinant pairs cut off by distance: 0. +Determinant pairs cut off by symmetry: 0. + + AA 1-RDM in the MO basis + + + 1 + 1 0.000000 + + + AB 1-RDM in the MO basis + + + 1 + 1 0.000000 + + + BA 1-RDM in the MO basis + + + 1 + 1 1.000000 + + + BB 1-RDM in the MO basis + + + 1 + 1 0.000000 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + +Singular value decomposition accuracy check passed, eps = 0.22204E-12 + + +Singular value decomposition accuracy check passed, eps = 0.22251-304 + + + ----------------------------------------------- + Principal components of the AA 1-RDM (MO basis) + ----------------------------------------------- + + + 1 components of AA 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the AA 1-RDM (AO basis) + ----------------------------------------------- + + + 1 components of AA 1-RDM are in the null-space. + +--- TRANSITION AA 1-RDM SINGULAR VALUES --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $RDMPCEAA + $END +--- TRANSITION AA 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $VECRDMAA + $END + + ----------------------------------------------- + Principal components of the AB 1-RDM (MO basis) + ----------------------------------------------- + + + 1 components of AB 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the AB 1-RDM (AO basis) + ----------------------------------------------- + + + 1 components of AB 1-RDM are in the null-space. + +--- TRANSITION AB 1-RDM SINGULAR VALUES --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $RDMPCEAB + $END +--- TRANSITION AB 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $VECRDMAB + $END + + ----------------------------------------------- + Principal components of the BA 1-RDM (MO basis) + ----------------------------------------------- + +Component 1 singular value 1.000000000 + + MO Left S.V. Right S.V. + -- --------- ---------- + 1 1.000000000000 1.000000000000 + + + 0 components of BA 1-RDM are in the null-space. + + + ----------------------------------------------- + Principal components of the BA 1-RDM (AO basis) + ----------------------------------------------- + +Component 1 singular value 1.000000000 + + AO Type Left S.V. Right S.V. + -- ---- --------- ---------- + 1 H 1 S 0.030395878800 0.030395878800 + 2 H 1 S 0.039904013000 0.039904013000 + 3 H 1 S 0.799098077000 0.799098077000 + 4 H 1 S -0.198233325000 -0.198233325000 + 5 H 1 X 0.000000000000 0.000000000000 + 6 H 1 Y 0.000000000000 0.000000000000 + 7 H 1 Z 0.004974874600 0.004974874600 + 8 H 1 X 0.000000000000 0.000000000000 + 9 H 1 Y 0.000000000000 0.000000000000 + 10 H 1 Z 0.024266441900 0.024266441900 + 11 H 1 X 0.000000000000 0.000000000000 + 12 H 1 Y 0.000000000000 0.000000000000 + 13 H 1 Z 0.057260232600 0.057260232600 + 14 H 1 XX -0.000793854792 -0.000793854792 + 15 H 1 YY -0.000793854790 -0.000793854790 + 16 H 1 ZZ 0.001587709580 0.001587709580 + 17 H 1 XY 0.000000000000 0.000000000000 + 18 H 1 XZ 0.000000000000 0.000000000000 + 19 H 1 YZ 0.000000000000 0.000000000000 + 20 H 1 XX -0.001911474810 -0.001911474810 + 21 H 1 YY -0.001911474820 -0.001911474820 + 22 H 1 ZZ 0.003822949620 0.003822949620 + 23 H 1 XY 0.000000000000 0.000000000000 + 24 H 1 XZ 0.000000000000 0.000000000000 + 25 H 1 YZ 0.000000000000 0.000000000000 + 26 H 1 XXX 0.000000000000 0.000000000000 + 27 H 1 YYY 0.000000000000 0.000000000000 + 28 H 1 ZZZ 0.000853998300 0.000853998300 + 29 H 1 XXY 0.000000000000 0.000000000000 + 30 H 1 XXZ -0.000572879474 -0.000572879474 + 31 H 1 YYX 0.000000000000 0.000000000000 + 32 H 1 YYZ -0.000572879477 -0.000572879477 + 33 H 1 ZZX 0.000000000000 0.000000000000 + 34 H 1 ZZY 0.000000000000 0.000000000000 + 35 H 1 XYZ 0.000000000000 0.000000000000 + 36 H 2 S 0.030395878800 0.030395878800 + 37 H 2 S 0.039904013000 0.039904013000 + 38 H 2 S 0.799098077000 0.799098077000 + 39 H 2 S -0.198233325000 -0.198233325000 + 40 H 2 X 0.000000000000 0.000000000000 + 41 H 2 Y 0.000000000000 0.000000000000 + 42 H 2 Z -0.004974874600 -0.004974874600 + 43 H 2 X 0.000000000000 0.000000000000 + 44 H 2 Y 0.000000000000 0.000000000000 + 45 H 2 Z -0.024266441900 -0.024266441900 + 46 H 2 X 0.000000000000 0.000000000000 + 47 H 2 Y 0.000000000000 0.000000000000 + 48 H 2 Z -0.057260232600 -0.057260232600 + 49 H 2 XX -0.000793854792 -0.000793854792 + 50 H 2 YY -0.000793854790 -0.000793854790 + 51 H 2 ZZ 0.001587709580 0.001587709580 + 52 H 2 XY 0.000000000000 0.000000000000 + 53 H 2 XZ 0.000000000000 0.000000000000 + 54 H 2 YZ 0.000000000000 0.000000000000 + 55 H 2 XX -0.001911474810 -0.001911474810 + 56 H 2 YY -0.001911474820 -0.001911474820 + 57 H 2 ZZ 0.003822949620 0.003822949620 + 58 H 2 XY 0.000000000000 0.000000000000 + 59 H 2 XZ 0.000000000000 0.000000000000 + 60 H 2 YZ 0.000000000000 0.000000000000 + 61 H 2 XXX 0.000000000000 0.000000000000 + 62 H 2 YYY 0.000000000000 0.000000000000 + 63 H 2 ZZZ -0.000853998300 -0.000853998300 + 64 H 2 XXY 0.000000000000 0.000000000000 + 65 H 2 XXZ 0.000572879474 0.000572879474 + 66 H 2 YYX 0.000000000000 0.000000000000 + 67 H 2 YYZ 0.000572879477 0.000572879477 + 68 H 2 ZZX 0.000000000000 0.000000000000 + 69 H 2 ZZY 0.000000000000 0.000000000000 + 70 H 2 XYZ 0.000000000000 0.000000000000 + 71 BQ 3 S -0.273844753000 -0.273844753000 + 72 BQ 3 S -0.000956106529 -0.000956106529 + 73 BQ 3 S -0.010357094800 -0.010357094800 + 74 BQ 3 S 0.014126880100 0.014126880100 + 75 BQ 3 S -0.021614488000 -0.021614488000 + 76 BQ 3 S 0.032203810800 0.032203810800 + 77 BQ 3 S -0.042314237200 -0.042314237200 + 78 BQ 3 S 0.044889049700 0.044889049700 + 79 BQ 3 S -0.034792402900 -0.034792402900 + 80 BQ 3 S 0.017046592100 0.017046592100 + 81 BQ 3 S -0.003881187650 -0.003881187650 + 82 BQ 3 X 0.000000000000 0.000000000000 + 83 BQ 3 Y 0.000000000000 0.000000000000 + 84 BQ 3 Z 0.000000000000 0.000000000000 + 85 BQ 3 X 0.000000000000 0.000000000000 + 86 BQ 3 Y 0.000000000000 0.000000000000 + 87 BQ 3 Z 0.000000000000 0.000000000000 + 88 BQ 3 X 0.000000000000 0.000000000000 + 89 BQ 3 Y 0.000000000000 0.000000000000 + 90 BQ 3 Z 0.000000000000 0.000000000000 + 91 BQ 3 X 0.000000000000 0.000000000000 + 92 BQ 3 Y 0.000000000000 0.000000000000 + 93 BQ 3 Z 0.000000000000 0.000000000000 + 94 BQ 3 X 0.000000000000 0.000000000000 + 95 BQ 3 Y 0.000000000000 0.000000000000 + 96 BQ 3 Z 0.000000000000 0.000000000000 + 97 BQ 3 X 0.000000000000 0.000000000000 + 98 BQ 3 Y 0.000000000000 0.000000000000 + 99 BQ 3 Z 0.000000000000 0.000000000000 + 100 BQ 3 X 0.000000000000 0.000000000000 + 101 BQ 3 Y 0.000000000000 0.000000000000 + 102 BQ 3 Z 0.000000000000 0.000000000000 + 103 BQ 3 X 0.000000000000 0.000000000000 + 104 BQ 3 Y 0.000000000000 0.000000000000 + 105 BQ 3 Z 0.000000000000 0.000000000000 + 106 BQ 3 X 0.000000000000 0.000000000000 + 107 BQ 3 Y 0.000000000000 0.000000000000 + 108 BQ 3 Z 0.000000000000 0.000000000000 + 109 BQ 3 X 0.000000000000 0.000000000000 + 110 BQ 3 Y 0.000000000000 0.000000000000 + 111 BQ 3 Z 0.000000000000 0.000000000000 + 112 BQ 3 X 0.000000000000 0.000000000000 + 113 BQ 3 Y 0.000000000000 0.000000000000 + 114 BQ 3 Z 0.000000000000 0.000000000000 + 115 BQ 3 XX 0.010027675400 0.010027675400 + 116 BQ 3 YY 0.010027675400 0.010027675400 + 117 BQ 3 ZZ -0.020055350800 -0.020055350800 + 118 BQ 3 XY 0.000000000000 0.000000000000 + 119 BQ 3 XZ 0.000000000000 0.000000000000 + 120 BQ 3 YZ 0.000000000000 0.000000000000 + 121 BQ 3 XX 0.009270201300 0.009270201300 + 122 BQ 3 YY 0.009270201300 0.009270201300 + 123 BQ 3 ZZ -0.018540402600 -0.018540402600 + 124 BQ 3 XY 0.000000000000 0.000000000000 + 125 BQ 3 XZ 0.000000000000 0.000000000000 + 126 BQ 3 YZ 0.000000000000 0.000000000000 + 127 BQ 3 XX -0.001569717360 -0.001569717360 + 128 BQ 3 YY -0.001569717340 -0.001569717340 + 129 BQ 3 ZZ 0.003139434700 0.003139434700 + 130 BQ 3 XY 0.000000000000 0.000000000000 + 131 BQ 3 XZ 0.000000000000 0.000000000000 + 132 BQ 3 YZ 0.000000000000 0.000000000000 + 133 BQ 3 XX 0.002113701550 0.002113701550 + 134 BQ 3 YY 0.002113701520 0.002113701520 + 135 BQ 3 ZZ -0.004227403070 -0.004227403070 + 136 BQ 3 XY 0.000000000000 0.000000000000 + 137 BQ 3 XZ 0.000000000000 0.000000000000 + 138 BQ 3 YZ 0.000000000000 0.000000000000 + 139 BQ 3 XX -0.002889300230 -0.002889300230 + 140 BQ 3 YY -0.002889300170 -0.002889300170 + 141 BQ 3 ZZ 0.005778600400 0.005778600400 + 142 BQ 3 XY 0.000000000000 0.000000000000 + 143 BQ 3 XZ 0.000000000000 0.000000000000 + 144 BQ 3 YZ 0.000000000000 0.000000000000 + 145 BQ 3 XX 0.004042703750 0.004042703750 + 146 BQ 3 YY 0.004042703700 0.004042703700 + 147 BQ 3 ZZ -0.008085407450 -0.008085407450 + 148 BQ 3 XY 0.000000000000 0.000000000000 + 149 BQ 3 XZ 0.000000000000 0.000000000000 + 150 BQ 3 YZ 0.000000000000 0.000000000000 + 151 BQ 3 XX -0.005225291310 -0.005225291310 + 152 BQ 3 YY -0.005225291600 -0.005225291600 + 153 BQ 3 ZZ 0.010450582900 0.010450582900 + 154 BQ 3 XY 0.000000000000 0.000000000000 + 155 BQ 3 XZ 0.000000000000 0.000000000000 + 156 BQ 3 YZ 0.000000000000 0.000000000000 + 157 BQ 3 XX 0.005684314770 0.005684314770 + 158 BQ 3 YY 0.005684315810 0.005684315810 + 159 BQ 3 ZZ -0.011368630600 -0.011368630600 + 160 BQ 3 XY 0.000000000000 0.000000000000 + 161 BQ 3 XZ 0.000000000000 0.000000000000 + 162 BQ 3 YZ 0.000000000000 0.000000000000 + 163 BQ 3 XX -0.004685587910 -0.004685587910 + 164 BQ 3 YY -0.004685589580 -0.004685589580 + 165 BQ 3 ZZ 0.009371177490 0.009371177490 + 166 BQ 3 XY 0.000000000000 0.000000000000 + 167 BQ 3 XZ 0.000000000000 0.000000000000 + 168 BQ 3 YZ 0.000000000000 0.000000000000 + 169 BQ 3 XX 0.002518052620 0.002518052620 + 170 BQ 3 YY 0.002518054000 0.002518054000 + 171 BQ 3 ZZ -0.005036106620 -0.005036106620 + 172 BQ 3 XY 0.000000000000 0.000000000000 + 173 BQ 3 XZ 0.000000000000 0.000000000000 + 174 BQ 3 YZ 0.000000000000 0.000000000000 + 175 BQ 3 XX -0.000644785381 -0.000644785381 + 176 BQ 3 YY -0.000644785849 -0.000644785849 + 177 BQ 3 ZZ 0.001289571230 0.001289571230 + 178 BQ 3 XY 0.000000000000 0.000000000000 + 179 BQ 3 XZ 0.000000000000 0.000000000000 + 180 BQ 3 YZ 0.000000000000 0.000000000000 + + + 0 components of BA 1-RDM are in the null-space. + +--- TRANSITION BA 1-RDM SINGULAR VALUES --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $RDMPCEBA + 1.000000000000 + $END +--- TRANSITION BA 1-RDM LEFT/RIGHT SINGULAR VECTORS --- + H2+ X^2\Sigma_g^+ (Sz=+1/2) to X^2\Sigma_g+ (Sz=-1/2) + $VECRDMBA + 1 1 0.30395879E-01 0.39904013E-01 0.79909808E+00-0.19823332E+00 0.00000000E+00 + 1 2 0.00000000E+00 0.49748746E-02 0.00000000E+00 0.00000000E+00 0.24266442E-01 + 1 3 0.00000000E+00 0.00000000E+00 0.57260233E-01-0.79385479E-03-0.79385479E-03 + 1 4 0.15877096E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.19114748E-02 + 1 5-0.19114748E-02 0.38229496E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 6 0.00000000E+00 0.00000000E+00 0.85399830E-03 0.00000000E+00-0.57287947E-03 + 1 7 0.00000000E+00-0.57287948E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 8 0.30395879E-01 0.39904013E-01 0.79909808E+00-0.19823332E+00 0.00000000E+00 + 1 9 0.00000000E+00-0.49748746E-02 0.00000000E+00 0.00000000E+00-0.24266442E-01 + 1 10 0.00000000E+00 0.00000000E+00-0.57260233E-01-0.79385479E-03-0.79385479E-03 + 1 11 0.15877096E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.19114748E-02 + 1 12-0.19114748E-02 0.38229496E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 13 0.00000000E+00 0.00000000E+00-0.85399830E-03 0.00000000E+00 0.57287947E-03 + 1 14 0.00000000E+00 0.57287948E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 15-0.27384475E+00-0.95610653E-03-0.10357095E-01 0.14126880E-01-0.21614488E-01 + 1 16 0.32203811E-01-0.42314237E-01 0.44889050E-01-0.34792403E-01 0.17046592E-01 + 1 17-0.38811876E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 20 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 21 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 22 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 23 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.10027675E-01 + 1 24 0.10027675E-01-0.20055351E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 25 0.92702013E-02 0.92702013E-02-0.18540403E-01 0.00000000E+00 0.00000000E+00 + 1 26 0.00000000E+00-0.15697174E-02-0.15697173E-02 0.31394347E-02 0.00000000E+00 + 1 27 0.00000000E+00 0.00000000E+00 0.21137015E-02 0.21137015E-02-0.42274031E-02 + 1 28 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.28893002E-02-0.28893002E-02 + 1 29 0.57786004E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.40427038E-02 + 1 30 0.40427037E-02-0.80854075E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1 31-0.52252913E-02-0.52252916E-02 0.10450583E-01 0.00000000E+00 0.00000000E+00 + 1 32 0.00000000E+00 0.56843148E-02 0.56843158E-02-0.11368631E-01 0.00000000E+00 + 1 33 0.00000000E+00 0.00000000E+00-0.46855879E-02-0.46855896E-02 0.93711775E-02 + 1 34 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25180526E-02 0.25180540E-02 + 1 35-0.50361066E-02 0.00000000E+00 0.00000000E+00 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GAMESS import - parse 2. 0.0 0.0 0.0 0.0 + GAMESS AO OVERLAP 3. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE X 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Y 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Z 1. 0.0 0.0 0.0 0.0 + initialize_symmetry 1. 0.0 0.0 0.0 0.0 + Transition 1RDM 1. 0.0 0.1 0.0 0.0 + Initialization 1. 0.0 0.0 0.0 0.0 + Calculation 1. 0.0 0.1 0.0 0.1 + Output 1. 0.0 0.0 0.0 0.0 + + ( 10 timers contributing less than 1% are not shown) + + + Timing data at 2024/09/24 16:54:59 + + Total time (seconds) Self time (seconds) + Timer Calls -------------------- ------------------- + ----- ----- Real CPU Real CPU + + start 1. 0.0 0.1 0.0 0.0 + initialize_core_data 1. 0.0 0.0 0.0 0.0 + GAMESS import - parse 2. 0.0 0.0 0.0 0.0 + GAMESS AO OVERLAP 3. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE X 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Y 1. 0.0 0.0 0.0 0.0 + GAMESS AO DIPOLE Z 1. 0.0 0.0 0.0 0.0 + initialize_symmetry 1. 0.0 0.0 0.0 0.0 + Transition 1RDM 1. 0.0 0.1 0.0 0.0 + Initialization 1. 0.0 0.0 0.0 0.0 + Calculation 1. 0.0 0.1 0.0 0.1 + Output 1. 0.0 0.0 0.0 0.0 + + ( 10 timers contributing less than 1% are not shown) + diff --git a/test/qc/ar2p-a.dets b/test/qc/ar2p-a.dets new file mode 100644 index 0000000..fd9a2c4 --- /dev/null +++ b/test/qc/ar2p-a.dets @@ -0,0 +1 @@ +1.0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 +1 2 2 diff --git a/test/qc/ar2p-b.dets b/test/qc/ar2p-b.dets new file mode 100644 index 0000000..e3cc9e7 --- /dev/null +++ b/test/qc/ar2p-b.dets @@ -0,0 +1 @@ +1.0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 -1 2 2 diff --git a/test/qc/ar2p.mos b/test/qc/ar2p.mos new file mode 100644 index 0000000..2a0889e --- /dev/null +++ b/test/qc/ar2p.mos @@ -0,0 +1,5619 @@ + $DATA +Ar dimer at 2x2.060 Angstrom +C1 +AR 18.0 0.0000000000 0.0000000000 -2.0600000000 + S 15 + 1 545000.0000000000 0.00026760 + 2 81640.0000000000 0.00088510 + 3 18580.0000000000 0.00291150 + 4 5261.0000000000 0.00941070 + 5 1717.0000000000 0.02972520 + 6 619.9000000000 0.08521890 + 7 241.6000000000 0.20354650 + 8 99.7900000000 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0.00000000E+00 +49 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.57197031E-04 0.00000000E+00 +49 36-1.02878807E-03 0.00000000E+00 0.00000000E+00 +50 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.26716494E+00 0.00000000E+00 +50 3 0.00000000E+00 4.53805638E+00 0.00000000E+00 0.00000000E+00-9.80356439E-01 +50 4 0.00000000E+00 0.00000000E+00-1.09616166E+00 0.00000000E+00 0.00000000E+00 +50 5 6.55832875E-01 0.00000000E+00 0.00000000E+00-3.61815974E-01 0.00000000E+00 +50 6 0.00000000E+00 3.93048291E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.59806049E-05 0.00000000E+00 +50 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.54919260E-05 +50 9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 10 4.63267311E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 11 0.00000000E+00 1.09307812E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 12 0.00000000E+00 0.00000000E+00-9.74761660E-04 0.00000000E+00-4.49900942E-06 +50 13 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01449129E-06 +50 14 0.00000000E+00 8.05054582E-06 0.00000000E+00 0.00000000E+00 3.96427319E-05 +50 15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.77290302E-05 +50 16 0.00000000E+00-7.09153362E-05 0.00000000E+00 0.00000000E+00-8.45358906E-06 +50 17 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.78075705E-06 +50 18 0.00000000E+00 1.51224370E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 19 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 20 0.00000000E+00 0.00000000E+00-3.26716494E+00 0.00000000E+00 0.00000000E+00 +50 21 4.53805638E+00 0.00000000E+00 0.00000000E+00-9.80356439E-01 0.00000000E+00 +50 22 0.00000000E+00-1.09616166E+00 0.00000000E+00 0.00000000E+00 6.55832875E-01 +50 23 0.00000000E+00 0.00000000E+00-3.61815974E-01 0.00000000E+00 0.00000000E+00 +50 24 3.93048291E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 25 0.00000000E+00 0.00000000E+00-3.59806049E-05 0.00000000E+00 0.00000000E+00 +50 26 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.54919260E-05 0.00000000E+00 +50 27 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63267311E-05 +50 28 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 29-1.09307812E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +50 30 0.00000000E+00 9.74761660E-04 0.00000000E+00-4.49900942E-06 0.00000000E+00 +50 31 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01449129E-06 0.00000000E+00 +50 32 8.05054582E-06 0.00000000E+00 0.00000000E+00 3.96427319E-05 0.00000000E+00 +50 33 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.77290302E-05 0.00000000E+00 +50 34-7.09153362E-05 0.00000000E+00 0.00000000E+00-8.45358906E-06 0.00000000E+00 +50 35 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.78075705E-06 0.00000000E+00 +50 36 1.51224370E-05 0.00000000E+00 0.00000000E+00 + $END diff --git a/test/run-all.sh b/test/run-all.sh index ff2923f..4e0cb8e 100755 --- a/test/run-all.sh +++ b/test/run-all.sh @@ -43,11 +43,11 @@ function test () { [ -n "$notoklist" ] && status=1 } # -cheap="h2a-slater_dysonx_sym.inp h2b-slater_dysonx_sym.inp \ +cheap="h2a-slater_dysonx_sym.inp h2b-slater_dysonx_sym.inp h2p-slater_srdm.inp \ c6h5f-lowdin_rdm_nosym.inp c6h5f-lowdin_rdm_sym.inp co2-slater_dyson_nosym.inp co2-slater_dyson_sym.inp \ co-rhf_dipole_sym.inp co-rhf_en_C_sym.inp co-rhf_en_O_sym.inp co2-slater_dysonx_sym.inp \ sf6c-slater_rdm_sym.inp so2-slater_dipole_nosym.inp so2-slater_dipole_sym.inp \ - so2-slater_overlap_nosym.inp so2-slater_overlap_sym.inp" + so2-slater_overlap_nosym.inp so2-slater_overlap_sym.inp ar2p-slater_srdm_nosym.inp" medium="co2-lowdin_dysonx_nosym.inp co2-lowdin_dysonx_sym.inp co2-slater_dysonx_nosym.inp n2-lowdin_prop_sym.inp \ n2-lowdin_rdm_sym.inp sf6c-slater_rdm_nosym.inp so2-lowdin_dipole_sym.inp" long="n2-lowdin_prop_nosym.inp n2-lowdin_rdm_nosym.inp so2-lowdin_dipole_nosym.inp" diff --git a/test/scripts/check_general.sh b/test/scripts/check_general.sh index 49c70b7..c148396 100755 --- a/test/scripts/check_general.sh +++ b/test/scripts/check_general.sh @@ -20,8 +20,8 @@ out_dip="$(awk '/^Transition dipole is /{print substr($0,22)}' "$out")" ref_oper="$(awk '/^Matrix element of .* operator is:$/{ do { print getline ; } while (NF>=1&&NF<=3) }' "$ref")" out_oper="$(awk '/^Matrix element of .* operator is:$/{ do { print getline ; } while (NF>=1&&NF<=3) }' "$out")" # -ref_rdm="$(awk '/^ \$RDMPCE/,/^ \$END/' "$ref")" -out_rdm="$(awk '/^ \$RDMPCE/,/^ \$END/' "$out")" +ref_rdm="$(awk '/^ \$RDMPCE/,/^ \$END/' "$ref" | sed -e 's/ *$//')" +out_rdm="$(awk '/^ \$RDMPCE/,/^ \$END/' "$out" | sed -e 's/ *$//')" # ref_dysnrm="$(awk '/^/{print $3;exit;}' "$ref")" out_dysnrm="$(awk '/^/{print $3;exit;}' "$out")" @@ -86,7 +86,7 @@ else echo "operator out: $out_oper" fi if [ "$ref_rdm" != "$out_rdm" ] ; then - echo "1-RDM singulal values ref: $ref_rdm" + echo "1-RDM singular values ref: $ref_rdm" echo "1-RDM singular values out: $out_rdm" fi if [ "$ref_dysnrm" != "$out_dysnrm" ] ; then diff --git a/tr_1rdm.f90 b/tr_1rdm.f90 index f603756..380558c 100644 --- a/tr_1rdm.f90 +++ b/tr_1rdm.f90 @@ -6,10 +6,10 @@ ! between two general CI wavefunctions. Regular 1-RDM can be done as ! a degenerate case. ! -! Note that we calculate total 1-RDM, rather than spin-RDM +! We implement both spin-free 1-RDM and spin-resolved 1-SRDM ! -! The side efect is that UHF wavefunctions are not acceptable on -! input - however, R(O)HF wavefunctions are perfectly OK. +! UHF wavefunctions are not acceptable on input - however, R(O)HF +! wavefunctions are perfectly OK. ! ! The implementation is _amazingly_ inefficient. ! @@ -22,43 +22,63 @@ module tr_1rdm public call_tr_1rdm public rcsid_tr_1rdm ! - character(len=clen), save :: rcsid_tr_1rdm = "$Id: tr_1rdm.f90,v 1.21 2021/09/29 13:43:22 ps Exp $" + character(len=clen), save :: rcsid_tr_1rdm = "$Id: tr_1rdm.f90,v 1.22 2024/09/24 16:08:06 ps Exp ps $" + ! + character(len=2), parameter :: spin_labels(4) = (/ 'AA', 'AB', 'BA', 'BB' /) ! ! Local data for dyson ! - real(rk) :: det_included ! Number of determinant pairs included - real(rk) :: det_cutoff ! Number of determinant pairs cut off - real(rk) :: det_distant ! Number of too distant determinant pairs - real(rk) :: det_earlyzero ! Number of too distant determinant pairs + real(rk) :: det_included ! Number of determinant pairs included + real(rk) :: det_cutoff ! Number of determinant pairs cut off + real(rk) :: det_distant ! Number of too distant determinant pairs + real(rk) :: det_earlyzero ! Number of too distant determinant pairs ! - ! Our results. The last index is spin + ! Our results. The last index is always the spin-pair: + ! 1 = alpha-alpha (or sum of the alpha-alpha and beta-beta if running spin-undresolved) ! - real(rk), allocatable :: rdm_mo(:,:) ! Total 1-RDM, MO basis - integer(ik) :: rdm_sv_size ! Number of singular values of the RDM - ! rdm_sv_size = min(nmobra,nmoket) - real(rk), allocatable :: rdm_sv(:) ! Singular values of the RDM - same for MO & AO - real(rk), allocatable :: rdm_lv_mo(:,:) ! Left singular vectors of the MO RDM - real(rk), allocatable :: rdm_rv_mo(:,:) ! Right singular vectors of the MO RDM - real(rk), allocatable :: rdm_lv_ao(:,:) ! Left singular vectors of the AO RDM - real(rk), allocatable :: rdm_rv_ao(:,:) ! Right singular vectors of the AO RDM + integer(ik) :: rdm_sv_size ! Number of singular values of the RDM + ! rdm_sv_size = min(nmobra,nmoket) + integer(ik) :: rdm_ns ! Number of spin blocks: 1 for the spin-reduced case; + ! 4 for the spin-resolved case. + character(len=2) :: rdm_labels(4) ! Either " " (if spin-free) or a copy of spin_labels() + real(rk), allocatable :: rdm_mo (:,:,:) ! Total 1-RDM, MO basis, (rdm_sv_size,rdm_sv_size) + real(rk), allocatable :: rdm_sv (:,:) ! Singular values of the RDM - same for MO & AO + real(rk), allocatable :: rdm_lv_mo(:,:,:) ! Left singular vectors of the MO RDM + real(rk), allocatable :: rdm_rv_mo(:,:,:) ! Right singular vectors of the MO RDM + real(rk), allocatable :: rdm_lv_ao(:,:,:) ! Left singular vectors of the AO RDM + real(rk), allocatable :: rdm_rv_ao(:,:,:) ! Right singular vectors of the AO RDM ! contains ! - subroutine call_tr_1rdm + ! 1-RDM. We can handle either spin-resolved 1-RDM or the spin-free 1-RDM (the sum of the + ! diagonal spin blocks of the spin-resolved object). + ! + subroutine call_tr_1rdm(spin_resolved) + logical, intent(in) :: spin_resolved ! .True. if the spin-resolved quantity is needed integer(ik) :: detref, detion real(rk), allocatable :: sdet (:,:) ! 1-particle overlaps of spin-orbitals real(rk), allocatable :: detrdm(:,:) ! Partial spin- 1-RDM for one determinant - real(rk), allocatable :: rdm_mo_thread(:,:) ! Thread-private buffer for 1-RDM accumulation + real(rk), allocatable :: rdm_mo_thread(:,:,:) ! Thread-private buffer for 1-RDM accumulation integer(ik), allocatable :: indref(:), indion(:) ! Mapping between determinant MOs and ! the active MO space integer(ik) :: distance ! Distance between the determinants type(bm_structure) :: sdet_ms ! Block-descriptor of sdet + integer(ik) :: iss ! call TimerStart('Transition 1RDM') call TimerStart('Initialization') ! ! Done reading input, begin calculations ! + if (spin_resolved) then + write (out,"('Calculating spin-resolved 1-RDM')") + rdm_ns = 4 + rdm_labels = spin_labels + else + write (out,"('Calculating spin-integrated 1-RDM')") + rdm_ns = 1 + rdm_labels = " " + end if call check_input_consistency call flush(out) ! @@ -68,10 +88,10 @@ subroutine call_tr_1rdm end if ! rdm_sv_size = min(nmobra,nmoket) - allocate (rdm_mo(nmobra,nmoket)) - allocate (rdm_sv(rdm_sv_size)) - allocate (rdm_lv_mo(nmobra,rdm_sv_size),rdm_rv_mo(nmoket,rdm_sv_size)) - allocate (rdm_lv_ao(naos_bra,rdm_sv_size),rdm_rv_ao(naos_ket,rdm_sv_size)) + allocate (rdm_mo(nmobra,nmoket,rdm_ns)) + allocate (rdm_sv(rdm_sv_size,rdm_ns)) + allocate (rdm_lv_mo(nmobra,rdm_sv_size,rdm_ns),rdm_rv_mo(nmoket,rdm_sv_size,rdm_ns)) + allocate (rdm_lv_ao(naos_bra,rdm_sv_size,rdm_ns),rdm_rv_ao(naos_ket,rdm_sv_size,rdm_ns)) ! ! Transform integrals to the MO basis ! @@ -107,14 +127,14 @@ subroutine call_tr_1rdm !$omp& private(sdet_ms) & !$omp& shared(nelbra,nelket,ndetket,cdetref,cdetion,eps_cdet) & !$omp& shared(occbra,occket,sx,sx_ms,same_mos,nmobra,nmoket,rdm_mo) & - !$omp& shared(ndetbra,verbose,use_symmetry) & + !$omp& shared(ndetbra,verbose,use_symmetry,rdm_ns,spin_resolved) & !$omp& reduction(+:det_cutoff,det_included,det_distant,det_earlyzero) ! ! Allocate thread-private storage now ! allocate (sdet(nelbra,nelket),indref(nelbra),indion(nelket)) - allocate (detrdm(nelbra,nelket),rdm_mo_thread(nmobra,nmoket)) - rdm_mo_thread = 0 + allocate (detrdm(nelbra,nelket),rdm_mo_thread(nmobra,nmoket,rdm_ns)) + rdm_mo_thread = 0 ! This is our explicit per-thread accumulator sdet_ms%n_blocks = -1 ! This should not be necessary, but gfortran OpenMP is weird ... !$omp do schedule(dynamic) det_ref: do detref=1,ndetbra @@ -167,7 +187,11 @@ subroutine call_tr_1rdm call print_matrix(detrdm) end if ! - call accumulate_rdm(cdetion(detion)*cdetref(detref),indref,indion,detrdm,rdm_mo_thread) + if (spin_resolved) then + call accumulate_srdm(cdetion(detion)*cdetref(detref),indref,indion,detrdm,rdm_mo_thread) + else + call accumulate_rdm (cdetion(detion)*cdetref(detref),indref,indion,detrdm,rdm_mo_thread(:,:,1)) + end if end do det_ion end do det_ref !$omp end do @@ -188,17 +212,20 @@ subroutine call_tr_1rdm write (out,"('Determinant pairs cut off by distance: ',f23.0)") det_distant write (out,"('Determinant pairs cut off by symmetry: ',f23.0)") det_earlyzero ! - write (out,"(/t5,'1-RDM in the MO basis'/)") - call print_matrix(rdm_mo) + ! Report and analyze principal components of the 1-RDM ! - ! Analyze principal components of the 1-RDM - ! - call analyze_rdm + print_mo_srdm: do iss=1,rdm_ns + write (out,"(/t5,a,' 1-RDM in the MO basis'/)") rdm_labels(iss) + call print_matrix(rdm_mo(:,:,iss)) + call analyze_rdm_component(iss) + end do print_mo_srdm ! ! Transform 1-RDM principal components into the AO basis ! - rdm_lv_ao = matmul(cbra,rdm_lv_mo) - rdm_rv_ao = matmul(cket,rdm_rv_mo) + ao_transform_rdm: do iss=1,rdm_ns + rdm_lv_ao(:,:,iss) = matmul(cbra,rdm_lv_mo(:,:,iss)) + rdm_rv_ao(:,:,iss) = matmul(cket,rdm_rv_mo(:,:,iss)) + end do ao_transform_rdm ! ! Print our results. We'll do it two ways: ! a) Expansion over the MOs, which is good for understanding @@ -206,9 +233,11 @@ subroutine call_tr_1rdm ! a compact expression for numerical use (and a different ! way of looking at the data, too) ! - call print_mo_results - call print_ao_results - call punch_ao_results + repord_rdm: do iss=1,rdm_ns + call print_mo_results(iss) + call print_ao_results(iss) + call punch_ao_results(iss) + end do repord_rdm ! call TimerStop('Output') call TimerStop('Transition 1RDM') @@ -271,7 +300,7 @@ subroutine determinant_rdm(sdet,sdet_ms,detrdm) ! end subroutine determinant_rdm ! - ! Add determinant's contribution to the total 1-RDM + ! Add determinant's contribution to the total, spin-reduced 1-RDM ! subroutine accumulate_rdm(wgt,indref,indion,detrdm,rdm_mo) real(rk), intent(in) :: wgt ! Weight of this contribution @@ -307,32 +336,75 @@ subroutine accumulate_rdm(wgt,indref,indion,detrdm,rdm_mo) call TimerStop('accumulate_rdm') end subroutine accumulate_rdm ! + ! Add determinant's contribution to the total, spin-resolved 1-RDM + ! Also see accumulate_rdm above + ! + subroutine accumulate_srdm(wgt,indref,indion,detrdm,rdm_mo) + real(rk), intent(in) :: wgt ! Weight of this contribution + integer(ik), intent(in) :: indref(:) ! Index table for the left-hand side + integer(ik), intent(in) :: indion(:) ! Index table for the right-hand side + real(rk), intent(in) :: detrdm(:,:) ! Spin-RDM for the current determinant + real(rk), intent(inout) :: rdm_mo(:,:,:) ! 1-RDM accumulation buffer; can be thread-private + ! The last index is spin: 1=AA, 2=AB, 3=BA, 4=BB + ! + integer(ik) :: mo_det_ref, mo_det_ion, mo_ref, mo_ion + integer(ik) :: aion, aref, iss + ! + call TimerStart('accumulate_srdm') + ! + ! Negative MO indices are spin-beta; positive are spin-alpha + ! + det_ion: do mo_det_ion=1,size(detrdm,dim=2) + mo_ion = indion(mo_det_ion) + aion = abs(mo_ion) + det_ref: do mo_det_ref=1,size(detrdm,dim=1) + mo_ref = indref(mo_det_ref) + aref = abs(mo_ref) + call set_iss + rdm_mo(aref,aion,iss) = rdm_mo(aref,aion,iss) + wgt*detrdm(mo_det_ref,mo_det_ion) + end do det_ref + end do det_ion + ! + call TimerStop('accumulate_srdm') + ! + contains + subroutine set_iss + iss = 0 + if (mo_ref>0.and.mo_ion>0) iss = 1 + if (mo_ref>0.and.mo_ion<0) iss = 2 + if (mo_ref<0.and.mo_ion>0) iss = 3 + if (mo_ref<0.and.mo_ion<0) iss = 4 + if (iss==0) stop 'tr_1rdm%accumulate_srdm%set_iss - logic error' + end subroutine set_iss + end subroutine accumulate_srdm + ! ! A slightly more sofisticated version, which will try to preserve ! block-diagonality of the 1-RDM representation. Within the numerical ! accuracy, it should produce results identical to the old version ! - subroutine analyze_rdm - integer(ik) :: ivec, ic, ir - real(rk) :: cmax, tmp - real(rk), allocatable :: a(:,:), vth(:,:) + subroutine analyze_rdm_component(iss) + integer(ik), intent(in) :: iss ! Spin-component of the RDM + integer(ik) :: ivec, ic, ir + real(rk) :: cmax, tmp + real(rk), allocatable :: a(:,:), vth(:,:) ! allocate (a(nmobra,nmoket),vth(rdm_sv_size,nmoket)) ! - a = rdm_mo + a = rdm_mo(:,:,iss) ! call lapack_svd(a,rdm_sv,rdm_lv_mo,vth) - call block_gesvd(a,rdm_sv,rdm_lv_mo,vth) - rdm_rv_mo = transpose(vth) + call block_gesvd(a,rdm_sv(:,iss),rdm_lv_mo(:,:,iss),vth) + rdm_rv_mo(:,:,iss) = transpose(vth) deallocate (a,vth) ! ! Sanity check - we must have a valid decomposition! ! - cmax = 1e3_rk*spacing(maxval(abs(rdm_mo))) + cmax = 1e3_rk*spacing(maxval(abs(rdm_mo(:,:,iss)))) decomposition_check_column: do ic=1,nmoket decomposition_check_row: do ir=1,nmobra - tmp = sum(rdm_lv_mo(ir,:)*rdm_sv(:)*rdm_rv_mo(ic,:)) - if (abs(rdm_mo(ir,ic)-tmp)<=cmax) cycle decomposition_check_row - write (out,"('1-RDM element ',2i8,' must be ',g24.15,' but is ',g24.15,' error = ',g24.15)") & - ir, ic, rdm_mo(ir,ic), tmp, rdm_mo(ir,ic) - tmp + tmp = sum(rdm_lv_mo(ir,:,iss)*rdm_sv(:,iss)*rdm_rv_mo(ic,:,iss)) + if (abs(rdm_mo(ir,ic,iss)-tmp)<=cmax) cycle decomposition_check_row + write (out,"('Spin ',a,' 1-RDM element ',2i8,' must be ',g24.15,' but is ',g24.15,' error = ',g24.15)") & + rdm_labels(iss), ir, ic, rdm_mo(ir,ic,iss), tmp, rdm_mo(ir,ic,iss) - tmp stop 'tr_1rdm%analyze_rdm - faulty decomposition' end do decomposition_check_row end do decomposition_check_column @@ -344,74 +416,77 @@ subroutine analyze_rdm ! largest coeffient of the left singular vector positive. ! scan_for_signs: do ivec=1,rdm_sv_size - cmax = maxval(abs(rdm_lv_mo(:,ivec))) + cmax = maxval(abs(rdm_lv_mo(:,ivec,iss))) cmax = cmax - 100._rk * spacing(cmax) ! Give a margin for numerical noise find_first_coefficient: do ic=1,nmobra - if (abs(rdm_lv_mo(ic,ivec))naos_ket) then print_coefficients_r0: do ibas=naos_ket+1,naos_bra write (out,"(t5,i5,a14,1x,t26,f20.12,1x)") & - ibas, aolabels(ibas), rdm_lv_ao(ibas,ic) + ibas, aolabels(ibas), rdm_lv_ao(ibas,ic,iss) end do print_coefficients_r0 else ! naos_bra>naos_ket print_coefficients_0i: do ibas=naos_bra+1,naos_ket write (out,"(t5,i5,a14,1x,t26,21x,f20.12,1x)") & - ibas, aolabels(ibas), rdm_rv_ao(ibas,ic) + ibas, aolabels(ibas), rdm_rv_ao(ibas,ic,iss) end do print_coefficients_0i end if ! write (out,"()") end do component_loop ! - write (out,"(/1x,i5,' components of 1-RDM are in the null-space.'/)") count(rdm_sv=spacing(100._rk)) + nc = count(rdm_sv(:,iss)>=spacing(100._rk)) ! - write (out,"('--- TRANSITION 1-RDM SINGULAR VALUES ---'/1x,a)") trim(comment) - write (out,"(' $RDMPCE')") - write (out,"(5(1x,f14.12))") rdm_sv(:nc) + write (out,"('--- TRANSITION ',a,' 1-RDM SINGULAR VALUES ---'/1x,a)") rdm_labels(iss), trim(comment) + write (out,"(' $RDMPCE',a)") rdm_labels(iss) + if (nc>0) write (out,"(5(1x,f14.12))") rdm_sv(:nc,iss) write (out,"(' $END ')") ! - write (out,"('--- TRANSITION 1-RDM LEFT/RIGHT SINGULAR VECTORS ---'/1x,a)") trim(comment) - write (out,"(' $VECRDM')") + write (out,"('--- TRANSITION ',a,' 1-RDM LEFT/RIGHT SINGULAR VECTORS ---'/1x,a)") rdm_labels(iss), trim(comment) + write (out,"(' $VECRDM',a)") rdm_labels(iss) ! punch_terms: do ic=1,nc - call punch_vector(1+2*(ic-1),rdm_lv_ao(:,ic)) - call punch_vector(2+2*(ic-1),rdm_rv_ao(:,ic)) + call punch_vector(1+2*(ic-1),rdm_lv_ao(:,ic,iss)) + call punch_vector(2+2*(ic-1),rdm_rv_ao(:,ic,iss)) end do punch_terms ! write (out,"(' $END ')") diff --git a/tr_1rdm_driver.f90 b/tr_1rdm_driver.f90 index fee8d43..ac0e237 100644 --- a/tr_1rdm_driver.f90 +++ b/tr_1rdm_driver.f90 @@ -5,5 +5,5 @@ program rdm call read_core_input task = '1-rdm' call initialize_core_data - call call_tr_1rdm + call call_tr_1rdm(.false.) end program rdm