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933 Commits

Author SHA1 Message Date
Anthony Scemama
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix 
Fix psi_det_size
 2022-04-05 16:28:34 +02:00
ydamour
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
ydamour
511a80e062 add excitation energies in eV 2022-03-28 20:08:35 +02:00
Anthony Scemama
1dac2bd9b2
Merge pull request #192 from Ydrnan/qp2_dev 
csf fix segfault
 2022-03-28 16:43:32 +02:00
Anthony Scemama
1a890a78df dsqrt 2022-03-25 09:32:56 +01:00
Anthony Scemama
e63fa3fdd5 Fixed tooth_width=0.0 2022-03-25 09:30:43 +01:00
ydamour
bda8951042 remove print 2022-03-24 16:18:51 +01:00
ydamour
8a759e6a94 csf remove do while loops 2022-03-24 16:14:31 +01:00
ydamour
22b28fc774 csf fix segfault 2022-03-22 10:49:39 +01:00
ydamour
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
Anthony Scemama
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev 
dipole moments x,y,z
 2022-03-16 10:26:33 +01:00
Anthony Scemama
cf96b74b52 Remove debug 2022-03-16 10:26:18 +01:00
ydamour
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
Anthony Scemama
199a48c98d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-03-10 11:41:32 +01:00
Anthony Scemama
27dc0c06ae Optimize PT2 2022-03-10 00:55:23 +01:00
Anthony Scemama
416ff24ff4 Fixed previous commit 2022-03-09 10:40:30 +01:00
Anthony Scemama
25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
Anthony Scemama
0c8f5e5f0b Accelerating PT2 again 2022-03-08 23:43:29 +01:00
Anthony Scemama
6b118362df Accelerating PT2 again 2022-03-08 23:30:13 +01:00
Anthony Scemama
cef2ab8a91 Accelerated PT2 2022-03-08 11:24:17 +01:00
Anthony Scemama
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft 
frozen core unset
 2022-03-07 16:41:35 +01:00
Anthony Scemama
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
Anthony Scemama
7770e4df58 Fixing CSF 2022-02-07 23:34:09 +01:00
Anthony Scemama
64d80fd273 Fix CSF 2022-02-07 11:02:54 +01:00
Anthony Scemama
753399f40c Fix CSF 2022-02-07 10:58:57 +01:00
Anthony Scemama
27ef2ff39f Fix Davidson 2022-02-04 15:01:08 +01:00
Anthony Scemama
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
Anthony Scemama
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Anthony Scemama
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
Anthony Scemama
5e7978304d Documentation 2022-01-11 11:25:48 +01:00
Anthony Scemama
bc71a23ffb Bug in molden + bug in print 2022-01-04 12:53:34 +01:00
Anthony Scemama
2a98378fca Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
Anthony Scemama
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
Anthony Scemama
b2cb796d90 Removed debug prints 2021-12-10 18:43:05 +01:00
Anthony Scemama
f2e3a12c05 Updated constant PT2 selection 2021-12-10 14:35:28 +01:00
Anthony Scemama
41f9c8ea6b Fixed OpenMP bug in selection (slave_large) 2021-12-08 01:47:18 +01:00
Anthony Scemama
dc43924aa6 Cleaning 2021-12-07 22:53:28 +01:00
Anthony Scemama
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
Anthony Scemama
3b3f7a7de9 Added truncate_wf 2021-12-05 22:45:50 +01:00
Anthony Scemama
fc7c8313e3 Fixed bug in det-csf provider 2021-12-03 15:30:31 +01:00
Anthony Scemama
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
Anthony Scemama
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
Anthony Scemama
3d3751fc78 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-11-29 10:06:43 +01:00
Anthony Scemama
ba51208ac2
Merge pull request #179 from Ydrnan/master 
OpenMP nested
 2021-11-29 10:06:07 +01:00
Anthony Scemama
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
Anthony Scemama
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
ydamour
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
ydamour
991c198220 davidson with IRPF90 flags for multiple levels omp 2021-11-19 22:53:05 +01:00
ydamour
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
ydamour
62cb153126 cleaner test version 2021-11-19 12:01:37 +01:00
ydamour
d997b807e4 update errror message 2021-11-19 11:06:26 +01:00
ydamour
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
ydamour
243315ae7c TEST, file has to be removed after 2021-11-18 14:55:17 +01:00
ydamour
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
ydamour
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
Anthony Scemama
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
Anthony Scemama
d6542e62a3 Fix floating-point exception 2021-11-17 09:02:26 +01:00
Anthony Scemama
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
Emmanuel Giner
fccd7e2d1a reput the sort.irp.f 2021-10-26 20:49:48 +02:00
Emmanuel Giner
1f0c48023d dav_double_dress_ext_rout.irp.f 2021-10-26 19:11:04 +02:00
Emmanuel Giner
699f655b89 added int grad 2021-10-25 10:35:22 +02:00
Fileto Rodriguez
416cd45d7a added mu of r grad_rho 2021-10-22 12:18:01 +02:00
Emmanuel Giner
8a7d6444ab removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
Anthony Scemama
fa4cb043ee Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-10-12 16:01:27 +02:00
Anthony Scemama
b5da98c415 Add ao_first_of_shell for trexio 2021-10-12 16:01:16 +02:00
Emmanuel Giner
2125cd69ab added mu(rsc) 2021-10-07 23:05:43 +02:00
Emmanuel Giner
0c7c8513b1 added the possibility to have a mu(r) in the functionals 2021-10-07 17:37:24 +02:00
Emmanuel Giner
1d53e6fda2 added the possibility to introduce a threshold for saving the wave function in cis.irp.f 2021-09-28 11:53:34 +02:00
Emmanuel Giner
9fd26ca1c8 added dav_dressed_ext_rout.irp.f 2021-09-28 00:30:10 +02:00
Emmanuel Giner
91937d5346 removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f 2021-09-22 17:39:06 +02:00
Emmanuel Giner
ad420470ac
Merge pull request #173 from QuantumPackage/dev 
Dev
 2021-09-22 16:37:50 +02:00
Emmanuel Giner
eaa0764f55 added one_e_dm_ao 2021-09-20 14:04:09 +02:00
Emmanuel Giner
cbb8d4aa6d added the possibility to have a pure active space interaction 2021-09-13 14:38:00 +02:00
Anthony Scemama
e578d642c8 Comments 2021-07-31 16:22:33 +02:00
Anthony Scemama
d90eb54b24 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-07-28 17:51:40 +02:00
Anthony Scemama
f7181971aa Fixed wrong plugin location 2021-07-28 17:51:28 +02:00
vijay gopal chilkuri
9875c8ce11 Fix for Floating-point exceptio during the calculation of Ncsf 2021-07-28 07:44:08 +02:00
Emmanuel Giner
2541f1c38f Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-07-22 23:29:53 +02:00
Emmanuel Giner
4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Anthony Scemama
36f628c45c Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
Anthony Scemama
ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
Emmanuel Giner
40bf8bd6dd added some documentation in the README.rst for dav_general_mat 2021-07-02 18:12:37 +02:00
Emmanuel Giner
ff87f67cb7 changed the test routines in dav_general_mat 2021-07-02 16:48:20 +02:00
Emmanuel Giner
9cdb127e33 added dav_general_mat to src 2021-07-02 16:18:13 +02:00
Emmanuel Giner
233fa3e9bc added fcidump_pyscf.irp.f 2021-07-01 16:14:58 +02:00
Emmanuel Giner
e7042e65c7 added old version of no_vvvv which works 2021-07-01 11:25:51 +02:00
Emmanuel Giner
26177b12ca fixed bug in give_explicit_poly_and_gaussian 2021-06-28 11:52:06 +02:00
Emmanuel Giner
3c4f14c5b7
Merge pull request #167 from QuantumPackage/dev 
Dev
 2021-06-28 11:24:21 +02:00
Emmanuel Giner
8131c1b990
Merge pull request #166 from QuantumPackage/master 
merge alors
 2021-06-25 14:20:09 +02:00
Anthony Scemama
6d4e7dd714 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-25 00:12:13 +02:00
Anthony Scemama
b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
Anthony Scemama
369090995b Reactivated banned excitations 2021-06-20 00:00:09 +02:00
Anthony Scemama
50111861f2 Merge branch 'master' into dev 2021-06-19 00:36:08 +02:00
Anthony Scemama
a234e194ed Fixed bug introduced by 0bf0513fb1 2021-06-19 00:35:52 +02:00
Anthony Scemama
64003ba07d Fixed bug introduced by 0bf0513fb1 2021-06-19 00:35:07 +02:00
Emmanuel Giner
a5bb1b4166 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-06-18 15:17:10 +02:00
Emmanuel Giner
181636e8a5 added some gradients of mos transposed 2021-06-18 15:16:59 +02:00
Anthony Scemama
abdd4c7dbd Protection of writes in openmp 2021-06-18 12:48:07 +02:00
Anthony Scemama
b1806d517d Deactivated banned excitations 2021-06-18 12:47:27 +02:00
Anthony Scemama
66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
Anthony Scemama
2ef1e128e1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:31:34 +02:00
Anthony Scemama
4ee8ec68b0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:21:30 +02:00
Anthony Scemama
5577334c17 Fix C99 2021-06-16 12:21:27 +02:00
Anthony Scemama
3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
Anthony Scemama
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft 
fixed 2 rdms
 2021-06-11 16:31:05 +02:00
Emmanuel Giner
b75ee98597 added other transposed gradients of AOs 2021-06-11 16:19:32 +02:00
Anthony Scemama
0bf0513fb1 Added VERSION file 2021-06-11 14:18:23 +02:00
Anthony Scemama
c2bb6e92f0 Protected internal writes 2021-06-07 16:15:35 +02:00
Anthony Scemama
220b2fad30 Merge branch 'master' into dev 2021-06-07 16:03:21 +02:00
Anthony Scemama
54b01efc23 Removed do_csf : Bug 2021-06-07 16:02:42 +02:00
Emmanuel Giner
ca2b58b495 fixed two rdms 2021-06-03 14:57:45 +02:00
Anthony Scemama
63d407e4d2 Normalization in basis 2021-06-01 19:46:15 +02:00
Anthony Scemama
e7ed682058 Added normalization factors for basis 2021-06-01 17:09:59 +02:00
Anthony Scemama
65e124380a Fix bug with non-continuous active MOs and deleted 2021-06-01 11:33:39 +02:00
Anthony Scemama
e751901fa8 Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic) 2021-06-01 10:35:33 +02:00
Anthony Scemama
0ad8058aea Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-01 10:27:38 +02:00
Anthony Scemama
17177519a2
Merge pull request #161 from v1j4y/fix_ncsf 
Remove debug print.
 2021-06-01 09:54:00 +02:00
vijay gopal chilkuri
d584862f09 Remove debug print. 2021-06-01 10:05:18 +05:30
Anthony Scemama
0bdfef3947
Merge pull request #160 from v1j4y/fix_ncsf 
Fixed and verfied bug in n_CSF for Benzene singlet. #158
 2021-06-01 02:25:02 +02:00
vijay gopal chilkuri
d174a1f7cc Fixed and verfied bug in n_CSF for Benzene singlet. #158 2021-05-31 23:45:05 +05:30
Anthony Scemama
bb4ff7fbce Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2021-05-31 19:03:15 +02:00
Anthony Scemama
00dfa11f4f Removed OMP in sorting 2021-05-31 19:02:25 +02:00
Anthony Scemama
3d03161a78
Merge branch 'dev' into fix_ncsf 2021-05-31 13:22:28 +02:00
Anthony Scemama
d45f6091da Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
Anthony Scemama
3837dea58c Improving sort 2021-05-31 11:47:34 +02:00
Anthony Scemama
2c3a25e20a Cleaned sorting 2021-05-31 10:45:37 +02:00
Anthony Scemama
c4a91c78c9 Fix gfortrab compilation 2021-05-31 08:28:00 +02:00
Anthony Scemama
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
vijay gopal chilkuri
94a069c2d5 Simplified calculation of n_CSF. #158 2021-05-26 20:11:39 +05:30
Anthony Scemama
e7dd374ab9 Removed omp_set_nested 2021-05-24 21:55:14 +02:00
Anthony Scemama
1685e41258 Added basis module for easy export 2021-05-21 18:26:50 +02:00
Anthony Scemama
68b33e4b35 Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Anthony Scemama
3ceea5e8b2 Comment in 2rdm 2021-05-20 18:19:44 +02:00
Emmanuel Giner
95d470ea52 added extra becke grid 2021-05-19 16:12:41 +02:00
Emmanuel Giner
06e97356d3 added additional grid 2021-05-19 15:23:06 +02:00
Anthony Scemama
b77b4e9610 Merge branch 'master' into dev 2021-05-17 15:08:58 +02:00
Anthony Scemama
f543d386a9 Fix minor bug in multi-state PT2 2021-05-17 15:08:44 +02:00
Anthony Scemama
c226ffd9df forgot file 2021-05-16 11:24:05 +02:00
Anthony Scemama
7fa1527a3d Move restore_symm keyword 2021-05-16 01:32:55 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Anthony Scemama
a9d23e88f8 Add providers for trexio 2021-05-06 13:34:16 +02:00
Anthony Scemama
cfd41fc13d Modify exc degree in cipsi 2021-04-29 14:43:02 +02:00
Anthony Scemama
8da63eeb7d Removed dependency to cblas 2021-04-28 00:25:50 +02:00
Anthony Scemama
83f2f996d1 Merge branch 'master' into dev 2021-04-27 19:13:35 +02:00
Anthony Scemama
ae5c8e381b Deactivated CSF in Davidson: bug in n_CSF 2021-04-27 19:13:22 +02:00
Anthony Scemama
4eb2ce9f7f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-27 16:43:39 +02:00
Anthony Scemama
dd8ff9854a Removed debug print 2021-04-27 00:37:09 +02:00
Anthony Scemama
e0ce8d026b Fixed distributed PT2 2021-04-27 00:35:18 +02:00
Anthony Scemama
0459eb475a scanf 2021-04-26 22:24:07 +02:00
Anthony Scemama
3ccdcff197 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-23 23:55:55 +02:00
Anthony Scemama
28a501ba17 Removed dependency to cblas.h 2021-04-23 23:55:32 +02:00
Anthony Scemama
be4e91517b Comments 2021-04-20 14:56:34 +02:00
Anthony Scemama
9b32fc67ac Fix gfortran10 problem #153 2021-04-19 23:57:28 +02:00
Anthony Scemama
848ba6bfce Fixed out of bound 2021-04-17 10:38:13 +02:00
Anthony Scemama
484ee028da Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-17 02:35:23 +02:00
Anthony Scemama
7dd70991fe fixed gfortran 2021-04-17 02:18:57 +02:00
Anthony Scemama
b53bfe5e4c Only singlets work with S2 2021-04-17 02:15:34 +02:00
Anthony Scemama
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
Anthony Scemama
df215c3972 Only singlets use CSF 2021-04-17 01:38:50 +02:00
Anthony Scemama
84eb08f838
Merge pull request #152 from QuantumPackage/bugfix 
Bugfix
 2021-04-17 00:11:31 +02:00
Emmanuel Giner
4a6f7a3a92 added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
Anthony Scemama
83ae7ff581 Fixed 2RDM broken in 533413277d 2021-04-01 21:47:17 +02:00
Anthony Scemama
8102d43aff Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
Anthony Scemama
d7d3afacb1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-03-31 08:50:23 +02:00
Anthony Scemama
697fbddde6 Optimized get_all_spin_doubles_1 2021-03-31 01:50:53 +02:00
Anthony Scemama
882d8ee350 Improved print_energy 2021-03-31 01:47:38 +02:00
bpradines
1935cc845e removed nan in density_for_dft when no beta electrons 2021-03-30 14:58:21 +02:00
Anthony Scemama
d217a6b9f1 Optimized get_all_spin_singles 2021-03-26 00:26:31 +01:00
Anthony Scemama
610304c37a Accelerate HF 2021-03-22 09:25:36 +01:00
Anthony Scemama
1d148f84bb erf -> derf 2021-03-21 21:06:41 +01:00
Anthony Scemama
2465b1b91d Comment to optimize DIIS 2021-03-21 10:26:03 +01:00
Emmanuel Giner
c1669181b2 minor changes 2021-03-15 17:40:37 +01:00
Anthony Scemama
533413277d Simplified 2_RDM 2021-03-14 01:14:34 +01:00
mveril
8144e529f5 Other fixes for Ubuntu 20.10 2021-03-12 15:34:58 +01:00
Anthony Scemama
4c55e1ddbe Fixes #148 2021-03-12 11:42:54 +01:00
Anthony Scemama
2a26476613 Change in weights 2021-03-12 11:42:15 +01:00
Anthony Scemama
9f26e53351 Fixes #148 2021-03-12 11:41:58 +01:00
Anthony Scemama
ee9f4516b3 Fixing zmq bug 2021-03-02 14:27:22 +01:00
Anthony Scemama
8c4e5a3b15 HF 2021-03-01 13:15:21 +01:00
Anthony Scemama
c604b34a0b Renormalized selection for CSF 2021-02-26 18:43:38 +01:00
Anthony Scemama
1691c74539 Fixed distributed davidson 2021-02-26 16:28:39 +01:00
Anthony Scemama
3c9944225c Removed useless function 2021-02-26 14:51:10 +01:00
bpradines
3e551e1537 added dipole moments in determinants 2021-02-26 10:48:26 +01:00
bpradines
d6d8b0586c added basis_correction/print_su_pbe_ot.irp.f 2021-02-26 10:18:42 +01:00
Anthony Scemama
4272bb73ae Fixed segfaults 2021-02-23 01:29:56 +01:00
Anthony Scemama
4a044b02de Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-02-22 16:31:26 +01:00
Anthony Scemama
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
Anthony Scemama
801af11f1a Factor 2 in RDM 2021-02-22 13:14:31 +01:00