|
|
8bafaeb60f
|
Corrected 929420c71f
|
2015-03-27 09:06:50 +01:00 |
|
|
|
929420c71f
|
Corrected #33
|
2015-03-27 08:43:11 +01:00 |
|
|
|
7679af0061
|
Improved Hartree-Fock convergence
|
2015-03-26 23:57:17 +01:00 |
|
|
|
056675fdf3
|
Fixed executables list in data
|
2015-03-26 23:53:33 +01:00 |
|
|
|
ad3a1792a5
|
Corrected SegFault with ifort
|
2015-03-26 23:38:40 +01:00 |
|
|
|
abff0f0c44
|
Fixed static build with gfortran
|
2015-03-26 02:16:12 +01:00 |
|
|
|
ded78166db
|
Corrected ocaml makefile
|
2015-03-26 02:03:01 +01:00 |
|
|
|
a500848a8b
|
Improved Ocaml makefile
|
2015-03-26 01:35:50 +01:00 |
|
|
|
c7765043fe
|
Improved setup
|
2015-03-26 01:17:37 +01:00 |
|
|
|
951538a01d
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
|
2015-03-26 01:02:12 +01:00 |
|
Anthony Scemama
|
ad175da438
|
Merge pull request #1 from LCPQ/master
Merge
|
2015-03-26 00:56:27 +01:00 |
|
|
|
cfb1aac932
|
Repaired QP
|
2015-03-26 00:44:37 +01:00 |
|
|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
|
Anthony Scemama
|
fddd24ed6f
|
Update INSTALL.md
|
2015-03-25 21:01:48 +01:00 |
|
Anthony Scemama
|
fed3bdcacf
|
Merge pull request #38 from TApplencourt/master
Change in EZFIO.cfg
|
2015-03-25 20:51:29 +01:00 |
|
Thomas Applencourt
|
a92d8fe9b9
|
Fix a.out (it was in install_zlib.sh)
|
2015-03-25 17:03:28 +01:00 |
|
Thomas Applencourt
|
00aa5b3cf5
|
Remove opam_installer.sh after installing
|
2015-03-25 16:28:37 +01:00 |
|
Thomas Applencourt
|
7332f5c655
|
INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
|
2015-03-25 15:27:35 +01:00 |
|
Manu
|
07f47915e8
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-25 12:10:50 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
|
|
c8258a48bd
|
Upgrade irpf90
|
2015-03-25 11:42:15 +01:00 |
|
Anthony Scemama
|
ac80aba300
|
Update README.md
|
2015-03-25 11:31:42 +01:00 |
|
Anthony Scemama
|
5e82d807cf
|
Merge pull request #35 from scemama/master
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-25 11:25:00 +01:00 |
|
|
|
4e852bf9a5
|
Fixed EZFIO.cfg
|
2015-03-25 10:54:17 +01:00 |
|
|
|
8748e8e3f4
|
FOrgot EZFIO.cfg
|
2015-03-25 09:30:46 +01:00 |
|
|
|
a6367d4b57
|
Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
|
2015-03-24 19:52:01 +01:00 |
|
Anthony Scemama
|
5e0d3bc916
|
Merge pull request #34 from scemama/master
robot option in setup
|
2015-03-24 17:48:33 +01:00 |
|
|
|
91cc681152
|
robot option in setup
|
2015-03-24 17:47:22 +01:00 |
|
|
|
c073338486
|
Changed Ocaml Installer
|
2015-03-24 17:08:41 +01:00 |
|
|
|
85d611c1ba
|
Compiles with gfortran. Closes #33
|
2015-03-24 09:39:13 +01:00 |
|
|
|
6d1881d8f7
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-23 17:19:08 +01:00 |
|
|
|
7015449031
|
Beginning work on CASINO interface
|
2015-03-23 17:18:48 +01:00 |
|
Manu
|
c6cc9716fb
|
add Ethylen_input_gamess.zip
|
2015-03-23 11:20:43 +01:00 |
|
|
|
2b4c391c1d
|
Cleaning of types in mo integrals
|
2015-03-22 20:48:37 +01:00 |
|
|
|
59045f3f73
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2015-03-20 11:35:45 +01:00 |
|
|
|
a094629601
|
Added Huckel guess and fixed compatibility with new EMSL
|
2015-03-20 11:34:24 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
|
|
695df46a77
|
Accelerated H_core guess O(N4) -> O(N3)
|
2015-03-20 09:03:50 +01:00 |
|
|
|
3205f83db0
|
Added SVD test program
|
2015-03-20 00:15:58 +01:00 |
|
|
|
f4fe3c4035
|
Added SVD providers and routines
|
2015-03-20 00:15:34 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
39bf2889ce
|
Removed memory bottleneck in CISD SC2
|
2015-03-19 14:08:26 +01:00 |
|
|
|
6c7d94f403
|
Modification for new EMSL API (>=0.8.1)
|
2015-03-18 15:17:50 +01:00 |
|
Manu
|
e700670de4
|
corrected NEEDED_MODULES in src
|
2015-03-18 13:16:53 +01:00 |
|
Manu
|
31dc7cc641
|
add create_excitations.irp.f
|
2015-03-18 11:38:55 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
|
|
17d7bda91c
|
Cleaned output of CISD SC2
|
2015-03-17 22:39:11 +01:00 |
|
|
|
3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
