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Added evaluation of spin-resolved 1-RDM
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Serguei Patchkovskii authored and Serguei Patchkovskii committed Sep 24, 2024
1 parent 6826c20 commit ef91a83
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75 changes: 42 additions & 33 deletions MANIFEST
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2eba28e50fba01b1502202deaacc417f174d7d0506d5903fa269c7bd773a6f00 README.txt
862c4d9c6438fcdd3725a0bbcbdf1cd1938d40b9202420ba81a59f2d85ec6810 README.txt
207c171de150c5d88c83c8f3f811b47290c205049c29d4bf181983458e065e8f Makefile
99dae86d12f4db8b1d505ad05a325282719efef12b764adaea6817e8fc42ee93 accuracy.f90
20cf956ac9d0281aa1a1033005cdf2a05945cd72187882a6f6f23c3cf70b1ec8 block_determinant.f90
Expand Down Expand Up @@ -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
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71d00e445850c52c5489e21ceb89233c34d933916a4f26f9333de63b4d1e8cc9 tr_1rdm.f90
1736a678425382c090d7160d00864b8d0d853b1f757ec85e70d72690a01250af tr_1rdm_driver.f90
5900ee01dd7ca1024e692a040e7f6760a82f196547d9811afab74064dbf769f9 tr_1rdm.f90
a862084715d74552f7ebdb6278991b224d793bd9e9ec15839791d659eaaca707 versions.f90
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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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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
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8 changes: 7 additions & 1 deletion README.txt
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@@ -1,6 +1,6 @@
exit 1

Last updated: Sept. 29, 2021
Last updated: Sept. 24, 2024
============

IMPORTANT:
Expand Down Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion constants.f90
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Expand Up @@ -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 $"
!
! Mathematical constants
!
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2 changes: 1 addition & 1 deletion math.f90
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Expand Up @@ -22,7 +22,7 @@ module math
public MathInterpolate
public rcsid_math
!
character(len=clen), save :: rcsid_math = "$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 $"
!
! Fortran does not allow choosing a specific function based on the type
! of the result alone. Therefore, we are forced to use some trickery.
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2 changes: 1 addition & 1 deletion os_integral_operators.f90
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Expand Up @@ -7,7 +7,7 @@ module os_integral_operators
public
!
character(len=clen), save :: rcsid_os_integral_operators = &
"$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 $"
!
! 1/(1+r**2) - needed to implement soft-coulomb integrals and complex
! continuation of the Coulomb interaction
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2 changes: 1 addition & 1 deletion sd_core.f90
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Expand Up @@ -43,7 +43,7 @@ module sd_core
! must be public.
private sd_v2
!
character(len=clen), save :: rcsid_sd_core = "$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 $"
!
integer, parameter :: lk = kind(.true.)
integer, parameter :: lchar = 1024
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4 changes: 3 additions & 1 deletion sd_v2.f90
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Expand Up @@ -28,7 +28,9 @@ program sd_v2
case ('braket','BRAKET')
call call_superdyson
case ('1-rdm','1-RDM')
call call_tr_1rdm
call call_tr_1rdm(spin_resolved=.false.)
case ('1-srdm','1-SRDM')
call call_tr_1rdm(spin_resolved=.true.)
end select
call TimerStop('start')
call TimerReport
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6 changes: 3 additions & 3 deletions superdyson.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,7 @@ module superdyson
public call_superdyson
public rcsid_superdyson
!
character(len=clen), save :: rcsid_superdyson = "$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
!
Expand Down Expand Up @@ -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')
!
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1 change: 1 addition & 0 deletions test/ar2p-slater_srdm_nosym.chk
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@@ -0,0 +1 @@
scripts/check_general.sh
17 changes: 17 additions & 0 deletions test/ar2p-slater_srdm_nosym.inp
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@@ -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.
/
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