|
|
c7dedf49ed
|
More efficient multi-state selection
|
2019-06-08 15:14:57 +02:00 |
|
|
|
c7ef5fc8c7
|
Fixed tests
|
2019-06-05 18:57:17 +02:00 |
|
|
|
3c6b417ae7
|
Type conversion
|
2019-06-05 18:00:04 +02:00 |
|
|
|
8a127a9bab
|
added selection_weight to fci slave
|
2019-06-05 17:34:36 +02:00 |
|
|
|
b71579ab43
|
Moved print_e_components
|
2019-06-05 16:17:53 +02:00 |
|
|
|
7c285bddf3
|
Printing of components of energy:
|
2019-06-05 15:38:05 +02:00 |
|
|
|
453cfa0b65
|
Improved weights
|
2019-06-05 15:07:36 +02:00 |
|
|
|
04ca07a540
|
Modified weighted selection for exp
|
2019-06-04 18:13:52 +02:00 |
|
|
|
f514ba0acd
|
Fixed bug in deterministic variance
|
2019-06-04 18:11:50 +02:00 |
|
|
|
bd9816d6e3
|
Fixed ZMQ stalling because of pseudo_sym
|
2019-06-04 18:10:56 +02:00 |
|
|
|
6455b281ff
|
Compiles
|
2019-06-04 11:56:06 +02:00 |
|
|
|
a1c9ec2503
|
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
|
2019-06-04 11:39:11 +02:00 |
|
|
|
4a72ca6b12
|
Added switch for multiple selection weights, including variance
|
2019-06-04 11:20:00 +02:00 |
|
|
|
ce0a5f4e70
|
Added selection factor
|
2019-06-04 11:16:20 +02:00 |
|
|
|
e53e7585f9
|
Fixed rPT2 small bug
|
2019-06-04 11:15:43 +02:00 |
|
|
|
fedc20dc31
|
rPT2 matching instead of pt2 matching
|
2019-06-04 11:14:42 +02:00 |
|
|
|
96c17686b4
|
fixed bugs with dummy atom and becke grid
|
2019-05-28 18:49:21 +02:00 |
|
|
|
714d53363e
|
Update documentation and qp_set_frozne_core
|
2019-05-28 15:39:11 +02:00 |
|
|
|
7bc6c7e709
|
Fixed tests
|
2019-05-28 15:39:11 +02:00 |
|
|
|
926378c1bc
|
Fixed tests
|
2019-05-28 15:39:11 +02:00 |
|
|
|
f74e57ddef
|
Fixing travis
|
2019-05-28 15:39:11 +02:00 |
|
|
|
3d70b0f9c2
|
Deterministic PT2 for < 1000 dets
|
2019-05-28 15:39:09 +02:00 |
|
|
|
b5111d0f62
|
Update documentation and qp_set_frozne_core
|
2019-05-28 10:23:50 +02:00 |
|
|
|
2a2d1050b5
|
Fixed tests
|
2019-05-27 19:03:58 +02:00 |
|
|
|
d1716a8994
|
Fixed tests
|
2019-05-27 18:11:21 +02:00 |
|
Barthelemy Pradines LCT
|
da51f0960b
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-05-27 15:17:26 +02:00 |
|
Barthelemy Pradines LCT
|
6584a0c707
|
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
|
2019-05-27 15:17:10 +02:00 |
|
|
|
e6a42a950b
|
Fixing travis
|
2019-05-27 12:08:51 +02:00 |
|
|
|
7ddc21ee5b
|
Deterministic PT2 for < 1000 dets
|
2019-05-27 12:08:51 +02:00 |
|
|
|
122650e6d9
|
Dynamic weights for better selection
|
2019-05-27 12:08:50 +02:00 |
|
|
|
89843eaf0b
|
Error msg
|
2019-05-27 12:08:50 +02:00 |
|
|
|
4a99ad8252
|
Removed test in reverse
|
2019-05-27 12:08:31 +02:00 |
|
|
|
b086a3a33c
|
Commented index_reverse and acceleration
|
2019-05-27 12:08:31 +02:00 |
|
Pierre Loos
|
5e732b0f61
|
modified stuffs
|
2019-05-23 16:06:37 +02:00 |
|
Emmanuel Giner LCT
|
35cdb13bd4
|
added some stuffs for getting the bielec integrals
|
2019-05-20 08:54:39 +02:00 |
|
Emmanuel Giner LCT
|
a7c1a04840
|
added get integral ao with two index only
|
2019-05-16 12:18:43 +02:00 |
|
|
|
9f7b159fe1
|
Merge branch 'dev-lct' into dev-lcpq
|
2019-05-15 16:17:26 +02:00 |
|
|
|
098643d22f
|
Dynamic weights for better selection
|
2019-05-15 12:29:39 +02:00 |
|
|
|
662d141cd3
|
Error msg
|
2019-05-15 11:16:59 +02:00 |
|
Emmanuel Giner LCT
|
7e679b11b1
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
|
Emmanuel Giner LCT
|
cc578279e7
|
added rotate mos
|
2019-05-09 23:58:36 +02:00 |
|
eginer
|
0d2a2fe327
|
pseudo check of the symmetry
|
2019-04-26 17:56:57 +02:00 |
|
eginer
|
4fd5c4b75b
|
added check_sym
|
2019-04-26 17:32:52 +02:00 |
|
eginer
|
0b3c2804a2
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
|
|
|
1a9698301d
|
Removed test in reverse
|
2019-04-10 18:55:01 +02:00 |
|
|
|
178a8f5760
|
Commented index_reverse and acceleration
|
2019-04-10 17:19:44 +02:00 |
|
Emmanuel Giner
|
400427157d
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
|
Emmanuel Giner
|
1228effa85
|
minor modifs
|
2019-04-08 16:15:13 +02:00 |
|
Emmanuel Giner
|
d616e9c566
|
add normalize_dm
|
2019-03-27 18:29:08 +01:00 |
|
Emmanuel Giner
|
2cd5694e0f
|
fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
|
