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quantum_package
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112 Commits

Author SHA1 Message Date
Emmanuel Giner 0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Anthony Scemama 8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00
Emmanuel Giner a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Anthony Scemama 0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Anthony Scemama dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
 2016-07-07 13:30:58 +02:00
Yann Garniron ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Yann Garniron 0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
Yann Garniron 79cbe7b7f1 slow but working experimental lambda 2016-06-15 10:07:00 +02:00
Yann Garniron acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Yann GARNIRON 42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON 39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
Yann Garniron 33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
Anthony Scemama 67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Yann Garniron eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Emmanuel Giner e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Yann Garniron 4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
Anthony Scemama 37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Emmanuel Giner 3223f9a14c Merge pull request #157 from lorenzotenti/master 
print_mo works with new version of Molden, loc_cele fixed.
 2016-03-15 01:23:00 +01:00
Lorenzo Tenti 045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master 
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
 2016-03-14 17:49:10 +01:00
Lorenzo Tenti 34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner 27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner 6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
Anthony Scemama 1db2f21b5e Removed -mavx in config/gfortran 2016-01-05 01:46:07 +01:00
Anthony Scemama 3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist 
Conflicts:
	ocaml/qp_edit.ml
 2016-01-05 01:38:35 +01:00
Anthony Scemama b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Yann Garniron 9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron 786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
Anthony Scemama 13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
Anthony Scemama 9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
Anthony Scemama e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
Anthony Scemama a9b9b6961c removed -msse4_2 from gfortran config file 2015-11-20 09:05:12 +01:00
Anthony Scemama 9b03a9d2c7 Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi 
Conflicts:
	config/gfortran.cfg
 2015-11-20 01:11:19 +01:00
Anthony Scemama 8011692042 Corrected bug in pseudo 2015-11-20 01:04:38 +01:00
Yann Garniron a3fd3ba617 simple untested minilist for all perturbations 2015-11-19 17:16:24 +01:00
Anthony Scemama f80b6d0b0f Replaced QP_ROOT by in configure 2015-11-19 15:56:46 +01:00
Yann Garniron 132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
Yann Garniron 1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Anthony Scemama 26f5d4fdd1 Update gfortran.cfg 2015-10-17 15:59:22 +02:00
Anthony Scemama fa8a983681 Removed -mavx 2015-10-17 15:50:17 +02:00
Yann Garniron bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
Anthony Scemama 58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
Anthony Scemama 0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
Anthony Scemama cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
Anthony Scemama 3386f90af4 QP_ROOT substitution in configure 2015-07-01 19:40:39 +02:00
Anthony Scemama 66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
Anthony Scemama 7dcc82c223 Merge branch 'master' of github.com:scemama/quantum_package 2015-06-30 10:46:53 +02:00
Anthony Scemama b3996d7b4d Minor changes 2015-06-30 10:46:50 +02:00
Manu ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Anthony Scemama 9548cf14d4 Work on QMC=Chem interface 2015-06-21 23:08:18 +02:00
Anthony Scemama f15c6583ec -I . is important for gfortran 2015-06-17 10:49:43 +02:00
Anthony Scemama 0f19d8514e gfortran options 2015-06-11 17:26:05 +02:00
Anthony Scemama 022e117873 Corrected Doc and travis for building 2015-06-09 11:02:45 +02:00
Thomas Applencourt 7a0dd7a399 Solve bug in gfortran. Need to add -I . But now we have warning... 2015-06-03 11:32:10 +02:00
Thomas Applencourt 5812341787 Add ninja suport in gfortran config file 2015-06-03 10:51:32 +02:00
Thomas Applencourt 4f1335ee86 Add irpf90 flag to gfortran.cfg 2015-06-03 09:49:49 +02:00
Thomas Applencourt 86af9c84fe Modify ifort_exemle.cfg 2015-06-02 15:46:24 +02:00
Thomas Applencourt 5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
Thomas Applencourt a48f089990 Better config_gfortran 2015-05-27 17:50:51 +02:00