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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 12:33:30 +01:00
Commit Graph

987 Commits

Author SHA1 Message Date
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
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
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
4699ad5822 Removed redundant files 2020-05-12 16:35:03 +02:00
Kevin Gasperich
faaddd438a
Merge pull request #103 from kgasperich/features_kpts
Features kpts
2020-05-11 16:01:03 -05:00
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
e60d504478 Added missing atoms to ccECP basis 2020-05-11 11:26:42 +02:00
602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
579a52b504 Added hydrogen in ccECP 2020-05-11 10:21:01 +02:00
Kevin Gasperich
d58bf16961 twist units in nexus script 2020-05-08 16:49:04 -05:00
Kevin Gasperich
3e8404901c
Merge pull request #1 from QuantumPackage/features_kpts 2020-05-07 17:32:21 -05:00
Kevin Gasperich
6c64747bcb fixed attributes 2020-05-07 17:30:53 -05:00
Kevin Gasperich
95294eaf14 minor fixes in davidson 2020-05-07 17:29:16 -05:00
Kevin Gasperich
c120ccf523 more error checking 2020-05-07 17:27:32 -05:00
Kevin Gasperich
e2802ea5b9 separate allocation calls for debugging 2020-05-07 17:25:08 -05:00
398b7a2d32 Add ccECP data 2020-05-07 01:16:13 +02:00
7aa00c1fc3 Changed ncsu in ccecp 2020-05-07 00:40:26 +02:00
Emmanuel Giner
61df4e01df added shank 2020-04-30 19:35:21 +02:00
Emmanuel Giner
b0823fe003 added shank 2020-04-30 19:14:50 +02:00
Emmanuel Giner
9737de21b7 removed spurious dependency 2020-04-29 15:11:48 +02:00
Emmanuel Giner
2047abcdb0 modifs 2020-04-29 14:48:28 +02:00
ef9e61bd24 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-28 15:49:18 +02:00
Kevin Gasperich
4e199be01a minor converter cleanup 2020-04-27 14:44:38 -05:00
Kevin Gasperich
3baf71974d separate d1 kpts 2020-04-27 14:32:40 -05:00
Emmanuel Giner
92ad3766eb added two_body_dens_rout.irp.f 2020-04-27 11:31:24 +02:00