Kevin Gasperich
|
83ecf1ee2e
|
modifications for kpts
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
|
2020-06-22 10:51:33 -05:00 |
|
Kevin Gasperich
|
7ae3ab4379
|
cleaning after dev merge
|
2020-06-17 13:16:00 -05:00 |
|
Kevin Gasperich
|
464a6d70c4
|
resolved dev kpts merge
|
2020-06-16 10:38:27 -05:00 |
|
|
|
ebf49ce789
|
Fixed bug in deterministic PT2 for buffer size
|
2020-06-13 00:05:11 +02:00 |
|
|
|
b4bbd01574
|
Fixed determinstic PT2
|
2020-06-12 23:45:23 +02:00 |
|
Kevin Gasperich
|
d3286b7e49
|
remove green from base (untested)
|
2020-06-11 13:45:24 -05:00 |
|
Kevin Gasperich
|
335386fa78
|
fixed integral transformation; added complex fcidump; fixed kpts bitmasks
|
2020-06-11 13:32:24 -05:00 |
|
|
|
ae01d339df
|
Moved lin_dep_cutoff
|
2020-06-04 18:42:44 +02:00 |
|
Kevin Gasperich
|
fee0ae8680
|
better mo transformation
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
1c14b837c2
|
int type
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
fc8abcbf0a
|
minor fix
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
227c139895
|
smaller three to four index transformation
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
0fd6eb3897
|
updated green for qp2
|
2020-06-03 16:13:16 -05:00 |
|
Kevin Gasperich
|
25d0cbaa75
|
complex to double in ezfio
|
2020-06-02 11:59:14 -05:00 |
|
Kevin Gasperich
|
1daadf2dcf
|
added gf module; initial commit
|
2020-06-02 11:55:33 -05:00 |
|
Kevin Gasperich
|
bc044948b3
|
Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
|
2020-05-29 10:19:45 -05:00 |
|
Kevin Gasperich
|
20eb52b2b0
|
cleanup and add FREE mo_integrals_map_2
|
2020-05-28 17:57:34 -05:00 |
|
Kevin Gasperich
|
1ecf741b17
|
always deinit mo map 2
|
2020-05-28 14:44:27 -05:00 |
|
Kevin Gasperich
|
9043ec7eae
|
add ocaml interface to nuclei/kpt_num
|
2020-05-28 11:37:13 -05:00 |
|
|
|
169e19e46a
|
Add state-averaged density
|
2020-05-28 18:05:17 +02:00 |
|
|
|
4ccb17a5dd
|
Cleaned mo_get for multiple integrals
|
2020-05-28 11:57:12 +02:00 |
|
Kevin Gasperich
|
134de074f3
|
fixed types
|
2020-05-26 15:33:42 -05:00 |
|
|
|
811cdf86a6
|
updated tests
|
2020-05-26 11:00:35 +02:00 |
|
|
|
f536aea568
|
updated tests
|
2020-05-26 09:52:06 +02:00 |
|
|
|
bdc065a68f
|
Fixing tests
|
2020-05-26 02:52:10 +02:00 |
|
|
|
465737c85a
|
DIIS stability
|
2020-05-25 23:34:51 +02:00 |
|
|
|
a460863632
|
DIIS stability
|
2020-05-25 23:32:23 +02:00 |
|
|
|
5803482a60
|
Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
|
|
|
a90b446beb
|
Fixed floating-point exceptions
|
2020-05-25 19:22:10 +02:00 |
|
|
|
75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
|
|
|
9c52a612dd
|
Interatomic distance
|
2020-05-25 09:29:57 +02:00 |
|
|
|
512525508b
|
Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
|
|
d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
|
|
|
0776f88604
|
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
|
2020-05-15 15:26:15 +02:00 |
|
|
|
18d8d45cfc
|
Match PT2 instead of rPT2
|
2020-05-15 15:20:54 +02:00 |
|
|
|
c614cb3922
|
Fixed conversion
|
2020-05-15 15:12:39 +02:00 |
|
|
|
ceeef553b1
|
Increased size of strings
|
2020-05-15 14:53:55 +02:00 |
|
|
|
f07c2fad45
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-15 14:06:38 +02:00 |
|
|
|
51fda32648
|
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-05-15 11:15:40 +02:00 |
|
Kevin Gasperich
|
5f8ed5cadb
|
fixed incorrect index
|
2020-05-14 14:22:34 -05:00 |
|
Kevin Gasperich
|
eb5cb4a322
|
Update EZFIO.cfg
|
2020-05-14 13:15:33 -05:00 |
|
Kevin Gasperich
|
4618e48d3a
|
add random imaginary part for complex davidson guess
|
2020-05-13 10:57:09 -05:00 |
|
Kevin Gasperich
|
655af00b9c
|
fixed problem in davidson
previously got errors when compiling with -O2 and avx
seems to be fixed after removing check for dressing state
|
2020-05-13 10:52:57 -05:00 |
|
|
|
eb91084ee9
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-05-13 11:48:20 +02:00 |
|
|
|
329bcf805b
|
Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
|
|
|
a62456b238
|
Avoid to provide ao basis when reading integrals
|
2020-05-12 21:57:05 +02:00 |
|
|
|
91bcfed673
|
Fixed compile error in previous commit
|
2020-05-12 19:10:12 +02:00 |
|
|
|
08089a4dad
|
Introduced screening.irp.f
|
2020-05-12 18:48:51 +02:00 |
|
Kevin Gasperich
|
11ad53d1b0
|
put complex mo coef back into converter
|
2020-05-11 15:59:27 -05:00 |
|
Emmanuel Giner
|
e864eb1cf3
|
added the possibility to use no_vvvv integrals from EZFIO
|
2020-05-11 16:04:16 +02:00 |
|
