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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

74 Commits

Author SHA1 Message Date
8703a06c4f Fixed pseudos 2017-03-17 19:05:30 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
8c8a571399 Corrected bug in pseudo 2016-10-06 17:39:15 +02:00
e521ea9beb Merge branch 'master' of github.com:scemama/quantum_package 2016-10-05 09:09:16 +02:00
d8ac4af89d removed disconnect messages 2016-10-04 10:02:07 +02:00
7ef1cf6e67 Put ao_overlap back into ao_basis 2016-10-02 23:04:20 +02:00
7d320f213f Accelerated pseudo 2016-10-01 18:04:25 +02:00
ac7ae61016 Removed debug in pseudo 2016-10-01 17:24:08 +02:00
41e69c56e5 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
0b769ccf32 EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
2d8b3f75f3 Bug 2016-09-22 12:45:27 +02:00
a305140125 Merge branch 'LCPQ-master' 2016-09-22 12:29:26 +02:00
69a60559eb Bug with gfortran 2016-09-22 12:28:12 +02:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
732fa657f0 pseudo 2016-08-05 23:51:24 +02:00
f1d5782aef Little optimizations 2016-07-27 14:05:51 +02:00
91e412c783 Optim pseudos 2016-07-25 21:00:27 +02:00
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
5a4453b74e Accelerated pot_mo_ints.irp.f 2016-06-17 12:42:59 +02:00
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
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +02:00
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
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
ffaa461afc Added thresh to constants 2015-12-11 14:52:29 +01:00
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
3a4b41257f Transposed arrays for pseudos 2015-12-02 00:32:04 +01:00
47ac033293 Removed dead code in pseudopotentials 2015-11-26 14:54:40 +01:00
afbdda0dab README 2015-11-25 03:05:49 +01:00
635ff3dc02 Print correctly % in pseudo 2015-11-17 12:20:50 +01:00
8af721f452 Acelerated pseudo integrals 2015-11-17 12:13:33 +01:00
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
e01ac55470 Bug in pseudo 2015-10-17 15:01:15 +02:00
5409607372 Accelerated pseudopotentials 2015-10-17 02:19:36 +02:00
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
f04e6619a5 Memory allocation bug in Huckel guess corrected 2015-09-22 13:35:42 +02:00
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
70423eb4f0 Corrected bug for CO2 in pseudopotentials 2015-07-07 16:25:17 +02:00
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
01418be1c7 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/.gitignore
	plugins/Full_CI/README.rst
	plugins/Hartree_Fock/.gitignore
	plugins/MRCC/.gitignore
	plugins/MRCC/README.rst
	plugins/MRCC/mrcc_utils.irp.f
	plugins/Molden/.gitignore
	plugins/Molden/tree_dependency.png
	src/Determinants/.gitignore
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
	src/Integrals_Monoelec/.gitignore
	src/MOGuess/.gitignore
2015-07-03 23:56:32 +02:00