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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-04 05:03:50 +01:00
Commit Graph

146 Commits

Author SHA1 Message Date
eginer
5c69a7c005 removed stupid stuffs in spher_harm 2024-04-26 10:57:57 +02:00
eginer
c3483df9a1 Added properly the routines for the test of the Spherical Harmonics 2024-04-25 20:24:18 +02:00
eginer
f35bc23036 Begining to make some cleaning in TC 2024-04-25 19:48:17 +02:00
eginer
e9dccd2364 added spherical harmonics 2024-04-25 19:46:26 +02:00
AbdAmmar
1a36d974b0 saving lcpq-ampere 2024-04-07 00:43:44 +02:00
AbdAmmar
002aff90f5 working on mem reduction 2024-04-07 00:43:44 +02:00
AbdAmmar
f8bff47122 added loops 2024-04-07 00:43:44 +02:00
AbdAmmar
d872d60e70 saving olympe2 modif 2024-04-07 00:29:40 +02:00
eginer
9abc0c996a mv tuto_plugins in local 2024-03-25 17:00:14 +01:00
eginer
64523de3ae minor modifs in cipsi_tc_bi_ortho/selection.irp.f 2024-03-22 18:33:17 +01:00
eginer
e0af6d8425 added properly the first tuto! 2024-03-22 17:29:32 +01:00
eginer
dd2f0a2c07 added the introduction to the plugins tutorial 2024-03-22 16:30:08 +01:00
eginer
8e6894b7bd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-22 14:57:04 +01:00
eginer
9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
eginer
7bc6b88854 added H2.xyz in tuto_plugins 2024-03-21 15:31:23 +01:00
eginer
1fd93d76b6 working on the tuto 2024-03-21 15:31:06 +01:00
f3a3c3ee63 Merge branch 'master' into dev-stable 2024-03-20 15:03:37 +01:00
AbdAmmar
83ed57312d few modif in ao tc integ 2024-03-19 17:23:41 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-03-15 18:19:08 +01:00
0a8d57abd9 Accelerated BH Jastrow 2024-03-15 18:19:00 +01:00
eginer
a8de10987f added script_tc_jmu_h2o_gd_exc.sh 2024-03-15 17:10:22 +01:00
eginer
cb8c823a2c added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi 2024-03-15 16:27:02 +01:00
eginer
cfdaf722df added the keyword to minimize tc angles at the end of TC SCF 2024-03-15 15:40:18 +01:00
eginer
9c8073ac93 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-13 11:20:15 +01:00
eginer
88cf5d23f1 changed print_tc_wf 2024-03-13 11:20:03 +01:00
AbdAmmar
1dbde56439 O(N4) -> O(N3) transformations 2024-03-13 07:04:54 +01:00
eginer
d324dc88f2 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 18:23:46 +01:00
eginer
a56488e3a8 fci_tc_bi_ortho works for multi state ninja 2024-03-12 18:23:09 +01:00
eginer
fdc418d72a fixed print in TC 2024-03-12 17:45:50 +01:00
eginer
28912ce5ca Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:38:38 +01:00
0618372b29 Commented out select_singles in TC 2024-03-12 17:38:30 +01:00
eginer
fee83210a7 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:29:44 +01:00
f816773102 Refactor CIPSI / TC-CIPSI 2024-03-12 17:27:43 +01:00
eginer
a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho 2024-03-12 17:09:58 +01:00
eginer
1769efddca fixed the qp_test of tc_scf 2024-03-12 16:52:53 +01:00
9a15fecd6a Merging CIPSI and TC-CIPSI 2024-03-12 16:42:08 +01:00
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI 2024-03-12 16:37:52 +01:00
eginer
6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
eginer
9175fb21c9 modifs in json and diagonalize_ci for fci tc bi 2024-03-12 14:05:38 +01:00
AbdAmmar
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-11 10:22:07 +01:00
AbdAmmar
d405aea957 few mom opt 2024-03-11 10:21:59 +01:00
eginer
8031839761 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-08 17:27:21 +01:00
eginer
3f861a41b5 added the thresh_de_tc_angles keyword in minimize tc angles 2024-03-08 17:27:18 +01:00
eginer
2ea789bee9 removed STUPID stop in save_tc_natorb 2024-03-08 17:25:48 +01:00
eginer
ee4074b3a9 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-05 17:45:16 +01:00
Emmanuel Giner
df2d43d51c
Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
2024-03-05 17:45:06 +01:00
eginer
72daa98fa3 introduced TODO comments in TC 2024-03-05 17:24:29 +01:00
Abdallah Ammar
b0fdf35983 PROVIDING bug 2024-03-01 13:37:46 +01:00
eginer
099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-29 18:44:51 +01:00
eginer
36bae4971d added some j for plotting 2024-02-29 18:44:40 +01:00
AbdAmmar
5226bb2ef4
Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
2024-02-28 15:48:06 +01:00
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-28 15:46:48 +01:00
30096e07ea Merging TC with cipsi 2024-02-28 15:02:39 +01:00
AbdAmmar
8e2d2120b0
Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
2024-02-27 19:02:41 +01:00
eginer
b9932c0e77 added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
AbdAmmar
7fc4c81485 few modif 2024-02-23 23:51:03 +01:00
AbdAmmar
fcde51ea00 small modif 2024-02-22 08:15:01 +01:00
AbdAmmar
6fa207a9fb Boys & Handy Jastrow: OK 2024-02-16 16:45:54 +01:00
Abdallah Ammar
9dc8c0653d added Boys & Handy's Jastrow 2024-02-15 20:37:56 +01:00
AbdAmmar
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-02-04 19:57:03 +01:00
AbdAmmar
da2ee20723 added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
AbdAmmar
824336d939
Update README.md 2024-02-04 13:30:55 +01:00
AbdAmmar
acd26fdeb0 doc for Mu_Nu 2024-02-04 13:29:10 +01:00
AbdAmmar
c9caec5f7e added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
AbdAmmar
9e1b2f35d3 added Charge_Harmonizer for numerical integrals 2024-02-01 08:57:07 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv 2024-01-26 19:50:18 +01:00
AbdAmmar
3cab869c2d optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
Emmanuel Giner LCT
d35131967c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-01-25 14:43:29 +01:00
AbdAmmar
9b2ba694d9 Improved AosxAos representations of 1e-Jastrow 2024-01-24 19:25:17 +01:00
AbdAmmar
bb8dd171b8 Charge_Harmonizer_AO: OK 2024-01-23 13:25:16 +01:00
AbdAmmar
ba73d91fd3 AOs deb 2024-01-18 12:10:49 +01:00
AbdAmmar
8534b5c104 fixed bug for env_type = None 2024-01-17 19:23:24 +01:00
Abdallah Ammar
35a773ef7e j1e + j2e added properly 2024-01-17 11:10:28 +01:00
AbdAmmar
bab59335f3 debuging 1e-Jastrow 2024-01-17 06:11:06 +01:00
AbdAmmar
3dd43d5bba fit of j1e in AO basis looks very different 2024-01-17 01:59:15 +01:00
AbdAmmar
430606a617 added fit 1e-Jastrow on AOs 2024-01-16 23:10:44 +01:00
AbdAmmar
7bcc963a32 homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
AbdAmmar
2f40ff5776
Update README.md 2024-01-16 01:13:44 +01:00
AbdAmmar
ea67ba8632
Update README.md 2024-01-16 00:08:46 +01:00
AbdAmmar
da7edff3b7 added README for Jastrow 2024-01-16 00:02:25 +01:00
AbdAmmar
c3c65927ca added charge-harmonizer one-body Jastrow 2024-01-15 23:35:26 +01:00
AbdAmmar
fbcd70db2c hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
AbdAmmar
b4ba0eda6f new keywords for Jastrow 2024-01-15 12:05:26 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
AbdAmmar
bc1957c45a print angles for tc-scf 2023-12-28 17:14:12 +01:00
AbdAmmar
e3beae681b handling degerated vectors correctly for bi-orthogonality 2023-12-23 16:35:08 +01:00
AbdAmmar
368450f72b few modif in tc-scf 2023-12-23 12:32:02 +01:00
AbdAmmar
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
d4d4393956 cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
bcdc172aec Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-11-10 14:34:25 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
22ed2e8baf Fixed configure problem 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
Anthony Scemama
8b22e38c9c
Develop (#15)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00
f4efe0009a Added missing gitignore files 2019-01-25 16:40:01 +01:00