69f98a8160
qp_plugins improved
2018-12-21 12:47:50 +01:00
485dcb83b0
qp_plugins works
2018-12-21 11:41:28 +01:00
4abb7c9444
Fixed compilation
2018-12-21 01:51:39 +01:00
d34184d70c
Makefile
2018-12-21 01:27:12 +01:00
f28bc742a8
Fixing travis
2018-12-21 01:12:51 +01:00
Anthony Scemama
dbdaeae65a
Merge with manu ( #79 )
...
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
* added script_CIPSI_RSH.sh
* rm slave_cipsi
* rm slave_cipsi
* added dft_utils_two_body which works
* added scf_utils
* added slater_rules_mono_bielec.irp.f
* remove integrals_bielec_erf
* hatree_fock is ok with scf_utils
* added kohn_sham_range_separated
* added kohn_sham
2018-12-21 00:55:43 +01:00
1a4f4db0f2
TODO
2018-12-21 00:49:08 +01:00
898c194219
config files
2018-12-21 00:45:50 +01:00
a4f11b12fe
Updated documentation
2018-12-21 00:13:41 +01:00
36f69cdb43
Renamed integrals
2018-12-20 16:52:57 +01:00
a4344fc41f
Removed threshold_selectors
2018-12-19 16:03:21 +01:00
d60d65b08b
Fixed QP_MAXMEM
2018-12-19 14:50:34 +01:00
17ec0f5f75
Fixed merge
2018-12-19 14:44:01 +01:00
28bd117554
Merge with @eginer
2018-12-19 14:43:10 +01:00
efc9c449e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-19 14:34:20 +01:00
Anthony Scemama
0142a2402e
Marcon demission! ( #78 )
...
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
2018-12-19 14:34:00 +01:00
1e2255ac88
Fixed tests
2018-12-19 14:33:42 +01:00
d1889024d0
Update todo
2018-12-18 18:33:01 +01:00
673f44080c
Need
2018-12-18 18:19:43 +01:00
3b8f0c3338
Added @eginer's becke_numerical_grid
2018-12-18 18:14:17 +01:00
4b21b8cd0e
Fixed tests
2018-12-18 17:30:16 +01:00
536ac314b1
Documentation
2018-12-18 17:13:54 +01:00
cea7813857
Added files
2018-12-18 17:06:21 +01:00
3194178dd2
Removed uppercases in filenames
2018-12-18 16:52:15 +01:00
ba839928db
Renaming in lowercase
2018-12-18 16:11:25 +01:00
67e71e5931
Removed dead code
2018-12-18 15:45:40 +01:00
dea9dc9c36
Doc
2018-12-18 09:57:58 +01:00
988d99a242
Fixed QP_MAXMEM
2018-12-14 10:50:30 +01:00
0a48b4fc36
Install fails because of bug in opam installer
2018-12-14 10:29:49 +01:00
218f808554
Env variables in build.ninja
2018-12-14 10:23:59 +01:00
8f5b89f122
configure
2018-12-14 10:16:13 +01:00
07e70a9e7c
configure
2018-12-14 10:01:10 +01:00
d9fbf39038
Bug in IRPF90 when program is in a comment
2018-12-14 09:41:36 +01:00
fe33840e18
Forgot memory.irp.f
2018-12-14 09:37:28 +01:00
69c6361cd7
Fixed configure
2018-12-14 09:35:43 +01:00
5edb9bc087
Check memory in Davidson
2018-12-13 17:11:07 +01:00
c70cd43bcc
Check memory in Davidson
2018-12-13 17:05:03 +01:00
8eed3cc30f
Check memory
2018-12-13 16:54:28 +01:00
a9edb4907e
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-13 10:26:08 +01:00
Thomas Applencourt
0cfef83090
Fix a few things ( #76 )
...
* Check if EZFIO is installed when sourcing qp.rc. Maybe need to be done elsewhere
* Better message for f77zmq
* Add better error message for Opam (tell people to install ocaml)
* Better message for Opam location
* Ezfio.sh is not an executable
* Fix qp_modul install with the new pluging hierachy
* Port back the LIB fixe
* Add bats install script for test (How travis was working?)
* Update travis
* Fix important output problem
* Update configure
* Update quantum_package.rc.default
2018-12-09 17:49:26 +01:00
04f1389cb1
Logo
2018-12-05 09:34:55 +01:00
586a4e550f
Bibliography
2018-12-05 09:24:45 +01:00
01ae19deec
Version 2.0
2018-12-05 09:15:32 +01:00
1838a3160e
Introduced remove_duplicates again
2018-12-01 01:18:00 +01:00
ee35e7f619
Removed test
2018-12-01 00:58:34 +01:00
34ba5d4fd4
Fixed Segfault
2018-12-01 00:55:39 +01:00
b9d7611af4
Expected s2
2018-11-30 19:04:57 +01:00
21d05dc9eb
Minor change
2018-11-30 09:52:36 +01:00
e16c015b4b
Fixed tests
2018-11-29 00:13:31 +01:00
06da1680a3
Better S2 selection
2018-11-28 23:47:43 +01:00
