d292f00154
gitignore files
2018-12-25 19:24:43 +01:00
467cbc2fdf
n_states=1 in fci test
2018-12-25 18:43:30 +01:00
96bd53d83f
Added tests for CIS and CISD
2018-12-25 18:40:39 +01:00
a058a35204
Fixed tests
2018-12-25 18:19:06 +01:00
916e87951d
Fixed slow SCF
2018-12-25 17:50:46 +01:00
e4b1f333dc
Updated tests
2018-12-25 10:55:40 +01:00
7688feef8f
Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
2018-12-25 10:36:41 +01:00
3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
Emmanuel Giner
3580fa39dd
added pot_ao.irp.f
2018-12-24 00:04:09 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
Emmanuel Giner
9dc1408907
minor modifs in README.rst
2018-12-22 14:44:19 +01:00
Emmanuel Giner
070f98e065
added print_wf
2018-12-22 13:28:32 +01:00
Emmanuel Giner
d186d59d40
poule au pot ( #80 )
...
* 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
* cleaning lengthy variables
* split the erf integrals
* added README.rst in hf and ks
2018-12-21 18:16:18 +01:00
Emmanuel Giner
1b3d4f3514
added README.rst in hf and ks
2018-12-21 16:47:03 +01:00
Emmanuel Giner
fdb6147b0a
merge with toto
2018-12-21 16:36:53 +01:00
8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +01:00
Emmanuel Giner
1f4b5e8746
split the erf integrals
2018-12-21 16:14:28 +01:00
Emmanuel Giner
d6bb9dbe96
cleaning lengthy variables
2018-12-21 14:15:55 +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
898c194219
config files
2018-12-21 00:45:50 +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
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
988d99a242
Fixed QP_MAXMEM
2018-12-14 10:50:30 +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
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
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
