|
|
4855837019
|
tput init -> tput sgr0
|
2015-11-27 09:37:16 +01:00 |
|
|
|
281c6aae33
|
Added tput after vim
|
2015-11-27 09:20:28 +01:00 |
|
|
|
627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
|
|
|
8b664eb8f3
|
qp_install_module creates a default main and installs
|
2015-11-27 09:02:20 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
|
|
47ac033293
|
Removed dead code in pseudopotentials
|
2015-11-26 14:54:40 +01:00 |
|
garniron
|
b2f3982486
|
Merge pull request #5 from LCPQ/master
merge with LCPQ
|
2015-11-26 12:37:36 +01:00 |
|
|
|
89a376512a
|
Added list of basis sets
|
2015-11-25 23:46:09 +01:00 |
|
|
|
d3530303ed
|
QP_ROOT in install scripts
|
2015-11-25 18:59:49 +01:00 |
|
|
|
6b02b622ba
|
Added print in configure for debugging
|
2015-11-25 18:55:06 +01:00 |
|
|
|
109e3946eb
|
Added print in configure for debugging
|
2015-11-25 18:39:49 +01:00 |
|
|
|
e8d5738b76
|
Merge eos:/users/p0510/caffarel/quantum_package
|
2015-11-25 18:08:40 +01:00 |
|
Michel Caffarel
|
6cad30269f
|
Guess based on the overlap matrix of AOs to remove linear dependencies
|
2015-11-25 18:04:05 +01:00 |
|
|
|
c6dd986ad2
|
ZeroMQ installation OK
|
2015-11-25 13:57:40 +01:00 |
|
|
|
8ca2815964
|
Added CAS+S
|
2015-11-25 11:49:42 +01:00 |
|
|
|
aaa780358e
|
Typo
|
2015-11-25 10:46:53 +01:00 |
|
|
|
f0303feb7f
|
Added EZFIO.cfg of MP2 module
|
2015-11-25 10:36:10 +01:00 |
|
|
|
985090e885
|
Static array sizes in integrals
|
2015-11-25 10:18:34 +01:00 |
|
Yann Garniron
|
75a2302e08
|
lines reversed in slater_rules
|
2015-11-25 05:39:56 +01:00 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
1254176e90
|
Prefetching in map_integrals
|
2015-11-25 03:02:19 +01:00 |
|
|
|
bef37a721c
|
Filter_connected accelerated
|
2015-11-25 02:01:40 +01:00 |
|
|
|
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 |
|
