Kevin Gasperich
|
ca02099f86
|
Merge pull request #111 from kgasperich/features_kpts
Features kpts
|
2020-06-02 18:18:35 -05:00 |
|
Kevin Gasperich
|
0524741d09
|
better mo transformation
|
2020-06-02 18:17:15 -05:00 |
|
Kevin Gasperich
|
095d5cf252
|
int type
|
2020-06-02 18:16:36 -05:00 |
|
Kevin Gasperich
|
9beef1669e
|
minor fix
|
2020-06-02 16:10:16 -05:00 |
|
Kevin Gasperich
|
611f7d602d
|
smaller three to four index transformation
|
2020-06-02 13:36:00 -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
|
ac4a83aaea
|
Merge pull request #2 from QuantumPackage/features_kpts
Features kpts
|
2020-05-29 10:41:13 -05:00 |
|
Kevin Gasperich
|
bf3c4e5389
|
Merge branch 'features_kpts' into features_kpts
|
2020-05-29 10:22:27 -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 |
|
|
|
8fdd44c6f0
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-29 00:11:16 +02:00 |
|
|
|
2208d58c58
|
Read only the n first atoms in xyz
|
2020-05-29 00:11:10 +02:00 |
|
Kevin Gasperich
|
ca7321fdc7
|
kpt_num interface and deinit map 2
|
2020-05-28 14:55:36 -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
|
a4889b6821
|
Merge pull request #109 from kgasperich/features_kpts
davidson fix
|
2020-05-26 16:25:37 -05:00 |
|
Kevin Gasperich
|
134de074f3
|
fixed types
|
2020-05-26 15:33:42 -05:00 |
|
|
|
b6ebd8fd6d
|
Revert travis compiling options
|
2020-05-26 21:30:38 +02:00 |
|
Emmanuel Giner
|
8f70c96fac
|
Merge pull request #108 from QuantumPackage/dev
Dev
|
2020-05-26 16:38:49 +02:00 |
|
|
|
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 |
|
|
|
0054a66253
|
Travis compiling options without underflow
|
2020-05-26 00:27:09 +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 |
|
Emmanuel Giner LCT
|
346ea702c4
|
minor modifs on basis correction
|
2020-05-19 11:46:29 +02:00 |
|
|
|
764aed423e
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-15 15:58:10 +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 |
|
|
|
b2cbebc71d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-15 15:18:33 +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 |
|
|
|
051875a148
|
Add cc-pv5z ECP BFD
|
2020-05-14 11:34:58 +02:00 |
|
Kevin Gasperich
|
eab285c4e1
|
Merge pull request #105 from kgasperich/features_kpts
add random imaginary part for complex davidson guess
|
2020-05-13 10:58:24 -05:00 |
|
Kevin Gasperich
|
4618e48d3a
|
add random imaginary part for complex davidson guess
|
2020-05-13 10:57:09 -05:00 |
|
Kevin Gasperich
|
83c1e06f59
|
Merge pull request #104 from kgasperich/features_kpts
fixed problem in complex davidson
|
2020-05-13 10:55:31 -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 |
|
