7258f78305
Improved KSRS, but tests fail
2019-01-07 01:19:01 +01:00
f88bbbf11a
Documentation
2019-01-07 00:39:54 +01:00
61bc71a1c6
Shortened tests for Travis
2019-01-07 00:25:08 +01:00
beddd31c60
Rename one_e and two_e
2019-01-05 02:58:15 +01:00
a85f1212f3
A lot of renaming
2019-01-05 01:58:19 +01:00
af55bf49a1
A lot of renaming
2019-01-05 01:11:55 +01:00
0ee16e8d85
Reordered tests
2019-01-04 02:41:19 +01:00
9541e7ac4a
Documentation
2019-01-04 02:10:02 +01:00
b3f3a280fe
S^2 penalty and cisd tests
2019-01-03 23:38:02 +01:00
Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
3ca45776cb
irpf90 v1.7.3
2019-01-02 21:40:18 +01:00
e7833cafd8
Tests for CIS OK
2019-01-01 18:34:44 +01:00
74b50a4a05
Tests for CIS fail
2018-12-30 20:00:14 +01:00
0fc96409f8
All Hartree-Fock tests OK
2018-12-30 14:51:10 +01:00
c4fa0677e3
Fixed a few tests
2018-12-28 20:18:34 +01:00
162f96c28b
Merge
2018-12-28 19:44:10 +01:00
56fd098580
README
2018-12-28 19:12:53 +01:00
0aa04f1f30
Working on tests
2018-12-28 18:34:50 +01:00
a7afb7fff0
Fixed a few tests
2018-12-28 18:18:48 +01:00
b5402e5c15
Z-matrix tests
2018-12-28 18:11:49 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
d292f00154
gitignore files
2018-12-25 19:24:43 +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
Emmanuel Giner
9dc1408907
minor modifs in README.rst
2018-12-22 14:44:19 +01:00
Emmanuel Giner
1b3d4f3514
added README.rst in hf and ks
2018-12-21 16:47:03 +01:00
8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +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
36f69cdb43
Renamed integrals
2018-12-20 16:52:57 +01:00
3194178dd2
Removed uppercases in filenames
2018-12-18 16:52:15 +01:00
