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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00
Commit Graph

963 Commits

Author SHA1 Message Date
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00
Abdallah Ammar
e436e22f2a remove Gauss_Prod when expo = 0 2023-03-04 14:28:29 +01:00
eginer
3a6a514186 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-04 13:18:36 +01:00
Emmanuel Giner
c1b2f8c232
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
2023-03-04 13:07:58 +01:00
eginer
46dfb551a8 modified the factor two in rdm 2023-03-04 13:07:12 +01:00
Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
Abdallah Ammar
6e7ca02ed1 bi_ort_ints: combined 2023-03-04 02:31:04 +01:00
Abdallah Ammar
ec082f641b tc_keywords: combined 2023-03-04 02:24:16 +01:00
Abdallah Ammar
5b58b062d9 non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
Abdallah Ammar
10b461f5a2 tc_scf: combined 2023-03-04 02:10:45 +01:00
67e1477af8
Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
2023-02-27 22:55:44 +01:00
eginer
b51d72d5b9 changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor 2023-02-27 19:00:17 +01:00
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8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
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c95f1ee0ac changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2 2023-02-27 17:42:44 +01:00
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fd63ab1355 state_av_full_occ_2_rdm_aa_mo work 2023-02-27 17:33:43 +01:00
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3ba5d3b540 factor two introduced in non active only non state average two-rdm, it works with example.irp.f 2023-02-27 15:45:09 +01:00
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fe27080069 beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
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b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
2b57c07282 more efficient restore symmetry 2023-02-25 01:37:41 +01:00
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274e903d3c added spin density 2023-02-24 21:38:09 +01:00
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4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00
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ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
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656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
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5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
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e68c2cbf4b Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-02-19 10:51:22 +01:00
eginer
342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
43704f8fc7 Accelerated 4idx transformation 2023-02-16 18:34:47 +01:00
edb1b43563 Updated PT2 2023-02-16 14:15:15 +01:00
8429ff9f76 Fix sort 2023-02-16 11:00:25 +01:00
fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag 2023-02-16 10:47:20 +01:00
80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
af120b30c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-16 10:11:10 +01:00
9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
e12f13598a Fixed HCore guess with spherical MOs 2023-02-15 16:26:33 +01:00
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69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho 2023-02-14 23:45:15 +01:00
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8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
d84092a29d Added utils_trust_region directory 2023-02-08 16:45:04 +01:00
f947412a16 Minor changes 2023-02-08 16:41:35 +01:00
0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-08 16:33:30 +01:00
eginer
dc4d794261 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:21 +01:00
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a4544e229a Removed useless non biorthonormal three-body integrals 2023-02-08 15:06:38 +01:00
f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
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e3fa3b717e changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:37:25 +01:00
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601c27ccd4 changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:08:49 +01:00
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261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
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26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
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b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
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80b66dee79 added 2023-02-07 17:24:09 +01:00
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5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
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00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
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cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-07 13:46:48 +01:00
eginer
d6ed501c91 added a proper test for tc_scf 2023-02-07 13:43:37 +01:00
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2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
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c341718982 fixed the 10.hf.bats 2023-02-07 13:23:00 +01:00
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cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
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766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
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a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00
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ca4cdf56d5 added non_hermit_dav 2023-02-06 19:03:22 +01:00
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3a68b36515 added three_body_ints 2023-02-06 19:02:19 +01:00
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4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
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17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
6a25c3edc9 Update zmq module with fortran preprocessor 2023-02-06 18:02:11 +01:00
5f99e463c7 gitignore 2023-02-06 18:00:29 +01:00
d387ee549a Fix compilation with gfortran 2022-11-01 10:21:36 +01:00
71693637b6 Fix normalization in qp_edit 2022-09-15 18:12:27 +02:00
c8109a1f51 Fixing tests 2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
Dev
2022-04-13 18:47:05 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
2022-04-05 16:28:34 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
511a80e062 add excitation energies in eV 2022-03-28 20:08:35 +02:00
1dac2bd9b2
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
2022-03-28 16:43:32 +02:00
1a890a78df dsqrt 2022-03-25 09:32:56 +01:00
e63fa3fdd5 Fixed tooth_width=0.0 2022-03-25 09:30:43 +01:00
bda8951042 remove print 2022-03-24 16:18:51 +01:00
8a759e6a94 csf remove do while loops 2022-03-24 16:14:31 +01:00
22b28fc774 csf fix segfault 2022-03-22 10:49:39 +01:00
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
2022-03-16 10:26:33 +01:00
cf96b74b52 Remove debug 2022-03-16 10:26:18 +01:00
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
199a48c98d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-03-10 11:41:32 +01:00
27dc0c06ae Optimize PT2 2022-03-10 00:55:23 +01:00
416ff24ff4 Fixed previous commit 2022-03-09 10:40:30 +01:00
25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
0c8f5e5f0b Accelerating PT2 again 2022-03-08 23:43:29 +01:00
6b118362df Accelerating PT2 again 2022-03-08 23:30:13 +01:00
cef2ab8a91 Accelerated PT2 2022-03-08 11:24:17 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
12cbde2289 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-02-23 17:56:29 +01:00
Emmanuel Giner
173ea9eab1 minor modifs in print_wf.irp.f 2022-02-15 11:02:39 +01:00
v1j4y
c6acad0b0a Trying to fix csf. 2022-02-08 00:01:08 +01:00
7770e4df58 Fixing CSF 2022-02-07 23:34:09 +01:00
64d80fd273 Fix CSF 2022-02-07 11:02:54 +01:00
753399f40c Fix CSF 2022-02-07 10:58:57 +01:00
27ef2ff39f Fix Davidson 2022-02-04 15:01:08 +01:00
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
d84e3fa236 Dressed davidson with CSF 2022-01-28 20:16:01 +01:00
Emmanuel Giner
a65902aa33 fixed bug in Laplacians 2022-01-25 18:20:03 +01:00
Emmanuel Giner
188ccf0d06 removed bug in subroutine of dav_general_mat 2022-01-20 20:10:50 +01:00
5e7978304d Documentation 2022-01-11 11:25:48 +01:00
bc71a23ffb Bug in molden + bug in print 2022-01-04 12:53:34 +01:00
2a98378fca Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
c6261aa99f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
	external/qp2-dependencies
2021-12-20 19:12:14 +01:00
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
Emmanuel Giner
9d0e7c7034 moved a subroutine from determinant to bitmask 2021-12-17 18:15:47 +01:00
b2cb796d90 Removed debug prints 2021-12-10 18:43:05 +01:00
f2e3a12c05 Updated constant PT2 selection 2021-12-10 14:35:28 +01:00
41f9c8ea6b Fixed OpenMP bug in selection (slave_large) 2021-12-08 01:47:18 +01:00
dc43924aa6 Cleaning 2021-12-07 22:53:28 +01:00
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
3b3f7a7de9 Added truncate_wf 2021-12-05 22:45:50 +01:00
fc7c8313e3 Fixed bug in det-csf provider 2021-12-03 15:30:31 +01:00
bd6ccc6b92 Added psi_csf_coef 2021-12-03 14:49:17 +01:00
FiletoRodriguez
8c52190648 added src/tools/save_natorb_no_ref.irp.f 2021-11-30 15:35:19 +01:00
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
3d3751fc78 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-11-29 10:06:43 +01:00
ba51208ac2
Merge pull request #179 from Ydrnan/master
OpenMP nested
2021-11-29 10:06:07 +01:00
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
991c198220 davidson with IRPF90 flags for multiple levels omp 2021-11-19 22:53:05 +01:00
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
62cb153126 cleaner test version 2021-11-19 12:01:37 +01:00
d997b807e4 update errror message 2021-11-19 11:06:26 +01:00
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
243315ae7c TEST, file has to be removed after 2021-11-18 14:55:17 +01:00
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
d6542e62a3 Fix floating-point exception 2021-11-17 09:02:26 +01:00
a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
FiletoRodriguez
5b67fbd810 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-11-09 15:48:58 +01:00
FiletoRodriguez
af169a4e3c Added grad_rho 2021-11-09 15:48:49 +01:00
Emmanuel Giner
bb5becf120 removed stupid assert 2021-11-05 15:17:39 +01:00
Emmanuel Giner
18bb5ee917 added davidson for diagonal dress 2021-10-29 11:44:37 +02:00
Emmanuel Giner
b195699050 added H_matrix_diag_all_dets 2021-10-28 15:19:45 +02:00