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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity
1,339 Commits 30 Branches 18 Tags 80 MiB
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Commit Graph

808 Commits

Author SHA1 Message Date
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