|
|
d05c851ba6
|
cleaning
|
2015-11-25 01:08:31 +01:00 |
|
|
|
8176291618
|
Maybe repaired perturb_buffer_by_mono
|
2015-11-24 18:32:52 +01:00 |
|
Anthony Scemama
|
9fbc5afc50
|
Merge pull request #119 from scemama/master
Acceleration of PT2 and extra basis sets
|
2015-11-24 17:36:03 +01:00 |
|
|
|
5fb8b03e67
|
Documentation
|
2015-11-24 17:31:22 +01:00 |
|
|
|
e432dc8ea3
|
Added possibility to put a basis set in a file
|
2015-11-24 17:21:38 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
2a5cb23fd9
|
Added template for pt2_equations
|
2015-11-24 11:16:14 +01:00 |
|
garniron
|
4f501c0a98
|
Merge pull request #4 from LCPQ/master
merge with LCPQ
|
2015-11-23 09:16:53 +01:00 |
|
Anthony Scemama
|
764e8588bf
|
Merge pull request #118 from scemama/master
Corrected bug with multiple basis sets
|
2015-11-22 15:25:18 +01:00 |
|
|
|
ccf7f5a741
|
Corrected bug with multiple basis sets
|
2015-11-22 15:18:51 +01:00 |
|
Anthony Scemama
|
9e24f7d6c1
|
Merge pull request #117 from scemama/master
Accelerate selection + PT2
|
2015-11-21 00:42:34 +01:00 |
|
|
|
17b45ba194
|
Accelerated bitstring_to_list_ab
|
2015-11-21 00:32:58 +01:00 |
|
|
|
a3e12f3d33
|
Accelerated filter_connected_i_H_psi0 for large N_int
|
2015-11-20 22:43:34 +01:00 |
|
|
|
5d253ea84b
|
Accelerated diag_h_mat_elem
|
2015-11-20 22:11:22 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
garniron
|
6a99f5528d
|
Merge pull request #3 from LCPQ/master
merge with LCPQ
|
2015-11-20 14:54:49 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
Anthony Scemama
|
3409fa213a
|
Merge pull request #116 from scemama/master
Acceleration of selection + PT2
|
2015-11-20 11:23:43 +01:00 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
a9b9b6961c
|
removed -msse4_2 from gfortran config file
|
2015-11-20 09:05:12 +01:00 |
|
|
|
19ee965a7f
|
Merge branch 'garniron-i_H_psi'
|
2015-11-20 01:32:23 +01:00 |
|
|
|
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 |
|
|
|
8011692042
|
Corrected bug in pseudo
|
2015-11-20 01:04:38 +01:00 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
|
8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
a3cb6019cc
|
merged distant
|
2015-11-19 17:33:35 +01:00 |
|
Yann Garniron
|
cd4511e29b
|
removed rogue line of code
|
2015-11-19 17:29:22 +01:00 |
|
Yann Garniron
|
54ec552c14
|
simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
|
a3fd3ba617
|
simple untested minilist for all perturbations
|
2015-11-19 17:16:24 +01:00 |
|
|
|
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 |
|
Anthony Scemama
|
4706f21b8d
|
Merge pull request #115 from scemama/master
Dummy atoms + Memory bug
|
2015-11-18 00:51:38 +01:00 |
|
|
|
40cf14a5e5
|
Memory bug also in S2
|
2015-11-18 00:29:52 +01:00 |
|
|
|
90c24d9dac
|
Memory bug also in S2
|
2015-11-18 00:28:58 +01:00 |
|
|
|
029547820a
|
Allocatable array instead of automatic array in Davidson
|
2015-11-18 00:18:18 +01:00 |
|
|
|
74bb562f40
|
Memory bug in Davidson corrected
|
2015-11-17 23:57:55 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +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 |
|
Anthony Scemama
|
d9e73e500a
|
Merge pull request #114 from scemama/master
Integrals
|
2015-11-17 00:30:01 +01:00 |
|
|
|
4679023df9
|
Added Davidson threshold in EZFIO
|
2015-11-17 00:16:15 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1d2631f7df
|
Print in QMC
|
2015-11-16 20:14:25 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
0c84015982
|
Added level shift in Hartree-Fock
|
2015-11-16 19:00:49 +01:00 |
|
Anthony Scemama
|
9bcef539d2
|
Merge pull request #113 from scemama/master
Mysterious OpenMP bug
|
2015-11-13 17:44:46 +01:00 |
|
|
|
6a640567e8
|
Davidson optimization
|
2015-11-13 17:36:29 +01:00 |
|
|
|
b7e20b3493
|
Corrected mysterious openmp bug
|
2015-11-13 13:38:42 +01:00 |
|
