Abdallah Ammar
|
367e1a2d5a
|
fixed bug in -s-Gauss List_b3 for molec
|
2023-05-10 22:37:13 +02:00 |
|
|
|
46e3faed3c
|
allow no basis set
|
2023-05-10 15:05:18 +02:00 |
|
|
|
20bed4f44a
|
Fix reversed print of minimum PT2 in extrapolations
|
2023-05-10 12:22:56 +02:00 |
|
|
|
0272c6489a
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-05-10 10:12:18 +02:00 |
|
|
|
34aa4f440f
|
Merge branch 'master' into io
|
2023-05-09 19:38:55 +02:00 |
|
|
|
b4dfe10ef4
|
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
|
2023-05-09 19:38:00 +02:00 |
|
Abdallah Ammar
|
79182e3023
|
added use_ipp keyword
|
2023-05-09 15:49:34 +02:00 |
|
Abdallah Ammar
|
b9732d78de
|
IPP astice: OK
|
2023-05-08 23:31:20 +02:00 |
|
Abdallah Ammar
|
6d49750412
|
rotate lr angles separately
|
2023-05-07 18:52:03 +02:00 |
|
Abdallah Ammar
|
f985af0395
|
jast 4 added
|
2023-05-07 15:07:51 +02:00 |
|
Abdallah Ammar
|
402a6e8988
|
added jast_type 0
|
2023-05-07 12:44:59 +02:00 |
|
Abdallah Ammar
|
cde3ea6fc1
|
fixed conf
|
2023-05-06 20:42:39 +02:00 |
|
AbdAmmar
|
17566b8403
|
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-05-06 20:29:11 +02:00 |
|
AbdAmmar
|
868d5a162b
|
jast 201 added
|
2023-05-06 18:25:06 +02:00 |
|
|
|
d22670ffb8
|
Merge branch 'master' into macos
|
2023-05-05 13:52:47 +02:00 |
|
|
|
b99254fbc5
|
Merge branch 'master' into dev-stable
|
2023-05-05 12:25:52 +02:00 |
|
|
|
c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
|
2023-05-05 12:25:37 +02:00 |
|
|
|
0330ac6ccc
|
4idx transformation with cholesky
|
2023-05-04 15:50:40 +02:00 |
|
|
|
5e26befc1e
|
Merge branch 'master' into dev-stable
|
2023-05-04 11:56:22 +02:00 |
|
|
|
e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
|
|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
|
|
bfdfb546bd
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:17 +02:00 |
|
AbdAmmar
|
5eb3b69873
|
mu(r) added
|
2023-05-04 01:42:06 +02:00 |
|
AbdAmmar
|
19ed89754a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-05-02 21:47:33 +02:00 |
|
AbdAmmar
|
f4aec2957d
|
norm modif in print_tc_wf
|
2023-05-02 21:47:29 +02:00 |
|
Abdallah Ammar
|
4b1d384fb9
|
added Slater-type envelope
|
2023-05-02 19:01:25 +02:00 |
|
eginer
|
24ec7f4847
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-05-02 10:48:09 +02:00 |
|
eginer
|
989affabb8
|
added some testing PT2 TC programs
|
2023-05-02 10:47:56 +02:00 |
|
eginer
|
0405a71572
|
added pt2_tc and pt2_tc_cisd
|
2023-05-01 14:00:04 +02:00 |
|
Abdallah Ammar
|
b9b902caf5
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-05-01 09:17:43 +02:00 |
|
Abdallah Ammar
|
ff1314a94e
|
fixed OpenMP bug in 3e terms
|
2023-05-01 09:17:38 +02:00 |
|
Abdallah Ammar
|
e25436de8d
|
minor modif
|
2023-05-01 09:15:58 +02:00 |
|
|
|
c80ebe27b8
|
Introducing Cholesky-decomposed SCF
|
2023-04-28 11:39:53 +02:00 |
|
AbdAmmar
|
8b67dfbe76
|
fixed bug in tc-env
|
2023-04-28 10:21:58 +02:00 |
|
AbdAmmar
|
ff66fe8d26
|
added OPENMP for all 3e PROVIDERS
|
2023-04-27 18:03:30 +02:00 |
|
AbdAmmar
|
b2e65d010b
|
added OPENMP for 3e terms
|
2023-04-27 16:52:31 +02:00 |
|
AbdAmmar
|
207e52d220
|
fixed bug in TC integrals
|
2023-04-26 08:52:06 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
|
2023-04-25 15:54:13 +02:00 |
|
|
|
67902d4377
|
Removed print_e_conv: should be replaced by python script
|
2023-04-24 01:36:49 +02:00 |
|
|
|
54a88fe4ca
|
Added JSON to fci_tc_bi
|
2023-04-24 01:32:05 +02:00 |
|
|
|
918839fbf6
|
Added JSON in FCI_TC
|
2023-04-24 01:22:24 +02:00 |
|
|
|
5fb6ed0180
|
Added JSON in FCI
|
2023-04-24 00:50:07 +02:00 |
|
AbdAmmar
|
e1dc8b9ec3
|
added jast 104 & 105
|
2023-04-23 21:14:17 +02:00 |
|
Abdallah Ammar
|
195c7402cf
|
DGEMM added and tested for Be(VDZ)
|
2023-04-21 22:22:25 +02:00 |
|
Abdallah Ammar
|
333d8a551c
|
v0 tc integ numericall with DGEMM
|
2023-04-21 20:50:00 +02:00 |
|
|
|
528bf20e1e
|
Cleaning useless function
|
2023-04-21 18:10:08 +02:00 |
|
|
|
5039bb674d
|
Fixed need for JSON
|
2023-04-21 18:08:54 +02:00 |
|
|
|
551f664166
|
Merge branch 'io' into dev-stable
|
2023-04-21 15:45:32 +02:00 |
|
|
|
a1debf8102
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-21 15:15:40 +02:00 |
|
|
|
94662d3da0
|
Introduced JSON
|
2023-04-21 15:11:50 +02:00 |
|
|
|
20d057b7d1
|
unecessary parameter
|
2023-04-21 13:44:51 +02:00 |
|
|
|
f228b0a3a4
|
missing program
|
2023-04-21 13:43:49 +02:00 |
|
|
|
fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
|
|
|
b71888f459
|
add mo optimization
|
2023-04-18 13:56:30 +02:00 |
|
|
|
d6f7ec60f8
|
add mo localization
|
2023-04-18 13:22:46 +02:00 |
|
|
|
c687569bf4
|
create utils trust region
|
2023-04-18 13:01:25 +02:00 |
|
|
|
d64dfb3d59
|
Python -> Python3
|
2023-04-18 12:45:15 +02:00 |
|
|
|
e920be4587
|
python -> python3
|
2023-04-18 12:43:31 +02:00 |
|
|
|
7a6598f6dd
|
Fix oom killer on MacOS
|
2023-04-18 12:33:27 +02:00 |
|
|
|
0db547ab4b
|
Fix RSS on mac
|
2023-04-18 12:22:04 +02:00 |
|
|
|
b51679b35e
|
Fix zcat
|
2023-04-18 11:23:20 +02:00 |
|
|
|
0325e59ebe
|
remove old utils_trust_region
|
2023-04-18 11:22:04 +02:00 |
|
|
|
79c9d91d19
|
missing script ccsd
|
2023-04-18 11:20:36 +02:00 |
|
|
|
a2b2c9958a
|
Fixed huge_tlb flag on mac
|
2023-04-18 10:13:44 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
|
2023-04-17 17:03:16 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
|
2023-04-17 16:24:07 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
|
e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
|
2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
|
ef34717378
|
removed s2 penality
|
2023-04-14 02:12:53 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
|
b1df3d6d03
|
save l/r coef after diag
|
2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
|
31178523fc
|
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 23:13:21 +02:00 |
|
eginer
|
79a7782681
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 22:44:28 +02:00 |
|
eginer
|
e3aadcf06c
|
last update on davidson S2
|
2023-04-12 22:44:14 +02:00 |
|
AbdAmmar
|
ecfcc42320
|
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:36:10 +02:00 |
|
Emmanuel Giner
|
3f91ed0bc7
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-12 18:50:37 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
|
2023-04-11 11:24:04 +02:00 |
|
AbdAmmar
|
1d4df02362
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
|
2023-04-10 20:49:12 +02:00 |
|
AbdAmmar
|
16955745f4
|
fixed conflict after TC S^2 merge
|
2023-04-10 20:41:16 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
|
2023-04-10 19:37:54 +02:00 |
|
eginer
|
fbe8c4b60f
|
working on S2 for TC: davidson with S2 penalty seems to work
|
2023-04-10 17:53:09 +02:00 |
|
eginer
|
042159a134
|
added h_p in davidson diagonalization hS2
|
2023-04-10 16:50:55 +02:00 |
|
AbdAmmar
|
d67861342a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-10 16:17:45 +02:00 |
|
AbdAmmar
|
709741668e
|
bug fixed in print tc integrals
|
2023-04-10 16:17:40 +02:00 |
|
eginer
|
f4bcf66b9b
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-10 16:13:04 +02:00 |
|
eginer
|
04715abc64
|
beginning to work on s2 for TC
|
2023-04-10 16:12:32 +02:00 |
|
Abdallah Ammar
|
2e8ced0eef
|
overlap with dgemm
|
2023-04-10 16:11:52 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
|
2023-04-07 08:03:31 +02:00 |
|
AbdAmmar
|
5aed62450e
|
print tc energy: OK
|
2023-04-05 15:59:38 +02:00 |
|
AbdAmmar
|
ad893e4df4
|
TC-orthog problem: ok
|
2023-04-03 14:55:02 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
|
2023-04-03 14:32:25 +02:00 |
|
AbdAmmar
|
8e031bfb46
|
tc provide problem solved
|
2023-04-01 22:06:32 +02:00 |
|
eginer
|
504d46f693
|
added print_mos
|
2023-04-01 18:41:47 +02:00 |
|
AbdAmmar
|
26da365110
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
|
2023-04-01 13:26:54 +02:00 |
|
AbdAmmar
|
0b431b5192
|
added NEED for dav
|
2023-04-01 13:24:48 +02:00 |
|
AbdAmmar
|
5f174ef833
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-03-31 10:32:13 +02:00 |
|
AbdAmmar
|
e076975f90
|
few modif in save tc-wf for qmcchem
|
2023-03-31 10:32:02 +02:00 |
|
eginer
|
bcaca2bab1
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-29 15:48:11 +02:00 |
|
eginer
|
6d7d7ccfb4
|
set the threshold_cycle to 1e-10 by default
|
2023-03-29 15:47:59 +02:00 |
|
|
|
65598f02d3
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-28 14:36:34 +02:00 |
|
|
|
7e617bee13
|
COLLAPSE
|
2023-03-28 13:24:28 +02:00 |
|
|
|
405614c400
|
Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-28 13:18:22 +02:00 |
|
Abdallah Ammar
|
db7384c18e
|
few modif for excisted states
|
2023-03-28 12:02:28 +02:00 |
|
eginer
|
436b881580
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
|
2023-03-23 15:13:30 +01:00 |
|
eginer
|
2ef2e8044d
|
added sort_wf.irp.f
|
2023-03-23 11:24:26 +01:00 |
|
eginer
|
ba447be2e8
|
added sort_wf
|
2023-03-23 11:12:02 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
|
2023-03-21 17:31:53 +01:00 |
|
|
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
|
|
e710d26237
|
Improve I/O on TC integrals
|
2023-03-17 19:23:07 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
|
2023-03-17 11:26:51 +01:00 |
|
AbdAmmar
|
6370d7fce5
|
Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-16 17:19:49 +01:00 |
|
eginer
|
db0c198788
|
merged with debug-fci-tc
|
2023-03-16 14:08:57 +01:00 |
|
eginer
|
22fb8c17e2
|
fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
|
2023-03-16 14:00:21 +01:00 |
|
AbdAmmar
|
002371f29c
|
save left_part for qmcchem correctly
|
2023-03-16 09:01:34 +01:00 |
|
eginer
|
d1068047e8
|
trying to debug some psi_det_generators stuffs in fci_tc_bi
|
2023-03-15 14:33:10 +01:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
Abdallah Ammar
|
e2162d282d
|
non_sym dress: comb
|
2023-03-15 10:23:48 +01:00 |
|
eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
|
2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
|
bea45d618f
|
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
|
859f8653de
|
tc_scf added var_tc option
|
2023-03-14 21:18:19 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
|
2023-03-13 15:26:00 +01:00 |
|
|
|
fadbddc869
|
add ccsd
|
2023-03-13 14:08:32 +01:00 |
|
|
|
f0d9b37678
|
provider open shell
|
2023-03-13 14:03:54 +01:00 |
|
|
|
9495d490ba
|
fix test cisd
|
2023-03-13 10:25:39 +01:00 |
|
|
|
0682ee18ab
|
utils cc
|
2023-03-13 09:38:35 +01:00 |
|
|
|
46d0a7388b
|
clean
|
2023-03-11 23:40:52 +01:00 |
|
|
|
0b728d62e7
|
update doc
|
2023-03-11 23:29:02 +01:00 |
|
|
|
86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
|
|
|
b16a6c7d53
|
add molecular properties
|
2023-03-11 22:31:57 +01:00 |
|
|
|
8f8001fd09
|
add some conversions factors
|
2023-03-11 22:12:48 +01:00 |
|
|
|
6b3487aa0a
|
typo
|
2023-03-10 20:19:17 +01:00 |
|
|
|
457af47323
|
add one body transition density matrix
|
2023-03-10 20:15:29 +01:00 |
|
|
|
f5dc20a29f
|
tests cisd w frozen core
|
2023-03-10 17:46:30 +01:00 |
|
|
|
1c5db564b2
|
cisd conversion Ha eV, (Q) if n_elec >= 4
|
2023-03-10 17:34:57 +01:00 |
|
Abdallah Ammar
|
3c161384cc
|
cos x GTOs integ added
|
2023-03-04 17:49:48 +01:00 |
|
Abdallah Ammar
|
4a23b63a42
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
|
remove Gauss_Prod when expo = 0
|
2023-03-04 14:28:29 +01:00 |
|
eginer
|
3a6a514186
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-04 13:18:36 +01:00 |
|
Emmanuel Giner
|
c1b2f8c232
|
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
|
2023-03-04 13:07:58 +01:00 |
|
eginer
|
46dfb551a8
|
modified the factor two in rdm
|
2023-03-04 13:07:12 +01:00 |
|
Abdallah Ammar
|
dac3215a65
|
tc_scf v1 of combin
|
2023-03-04 02:43:33 +01:00 |
|
Abdallah Ammar
|
6e7ca02ed1
|
bi_ort_ints: combined
|
2023-03-04 02:31:04 +01:00 |
|
Abdallah Ammar
|
ec082f641b
|
tc_keywords: combined
|
2023-03-04 02:24:16 +01:00 |
|
Abdallah Ammar
|
5b58b062d9
|
non_h_ints_mu: combined
|
2023-03-04 02:19:15 +01:00 |
|
Abdallah Ammar
|
10b461f5a2
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
|
|
67e1477af8
|
Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
|
2023-02-27 22:55:44 +01:00 |
|
eginer
|
b51d72d5b9
|
changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
|
2023-02-27 19:00:17 +01:00 |
|
eginer
|
8515fcf93f
|
updated DOC for correct normalization of two-rdms
|
2023-02-27 17:48:42 +01:00 |
|
eginer
|
c95f1ee0ac
|
changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
|
2023-02-27 17:42:44 +01:00 |
|
eginer
|
fd63ab1355
|
state_av_full_occ_2_rdm_aa_mo work
|
2023-02-27 17:33:43 +01:00 |
|
eginer
|
3ba5d3b540
|
factor two introduced in non active only non state average two-rdm, it works with example.irp.f
|
2023-02-27 15:45:09 +01:00 |
|
eginer
|
fe27080069
|
beginning to introduce a factor 2 in two-rdm
|
2023-02-27 15:27:39 +01:00 |
|
eginer
|
b2e43b7995
|
minor changes in documentations of mo_bi_orth_bipole
|
2023-02-27 11:44:35 +01:00 |
|
|
|
2b57c07282
|
more efficient restore symmetry
|
2023-02-25 01:37:41 +01:00 |
|
eginer
|
274e903d3c
|
added spin density
|
2023-02-24 21:38:09 +01:00 |
|
eginer
|
4f071a59fb
|
added tc_spin_density
|
2023-02-24 21:25:36 +01:00 |
|
eginer
|
ef3a52f54d
|
added write_pt_charges.py
|
2023-02-23 16:38:40 +01:00 |
|
eginer
|
656709b7c1
|
added tc spin density
|
2023-02-23 16:12:00 +01:00 |
|
eginer
|
5aab702257
|
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
|
2023-02-21 18:20:15 +01:00 |
|
eginer
|
e68c2cbf4b
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-02-19 10:51:22 +01:00 |
|
eginer
|
342a337b46
|
added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
|
2023-02-19 10:51:07 +01:00 |
|
|
|
43704f8fc7
|
Accelerated 4idx transformation
|
2023-02-16 18:34:47 +01:00 |
|
|
|
edb1b43563
|
Updated PT2
|
2023-02-16 14:15:15 +01:00 |
|
|
|
8429ff9f76
|
Fix sort
|
2023-02-16 11:00:25 +01:00 |
|
|
|
fc84142b5d
|
Fix binom with .99999 and introduce function for 2x2 diag
|
2023-02-16 10:47:20 +01:00 |
|
|
|
80346a781d
|
Conversion factors
|
2023-02-16 10:46:16 +01:00 |
|
|
|
9a429e35c8
|
Sorting with C stdlib
|
2023-02-16 10:45:53 +01:00 |
|
|
|
af120b30c5
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-16 10:11:10 +01:00 |
|
|
|
9755fb812c
|
Merge branch 'master' into dev-stable
|
2023-02-15 16:42:51 +01:00 |
|
|
|
e12f13598a
|
Fixed HCore guess with spherical MOs
|
2023-02-15 16:26:33 +01:00 |
|
eginer
|
69f014bc9c
|
added nuclear repulsion in the diagonal TC matrix element bi_ortho
|
2023-02-14 23:45:15 +01:00 |
|
eginer
|
8817145e27
|
minor modifs
|
2023-02-13 20:12:33 +01:00 |
|
|
|
d84092a29d
|
Added utils_trust_region directory
|
2023-02-08 16:45:04 +01:00 |
|
|
|
f947412a16
|
Minor changes
|
2023-02-08 16:41:35 +01:00 |
|
|
|
0e576f519e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-08 16:33:52 +01:00 |
|
|
|
81ca29427a
|
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-08 16:33:30 +01:00 |
|
eginer
|
dc4d794261
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:12:21 +01:00 |
|
eginer
|
a4544e229a
|
Removed useless non biorthonormal three-body integrals
|
2023-02-08 15:06:38 +01:00 |
|
|
|
f2724461cd
|
Update print in PT2
|
2023-02-08 14:44:49 +01:00 |
|
eginer
|
e3fa3b717e
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:37:25 +01:00 |
|
eginer
|
601c27ccd4
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:08:49 +01:00 |
|
eginer
|
261ff40044
|
added test in fci_tc_bi_ortho
|
2023-02-08 14:02:00 +01:00 |
|
eginer
|
26bdbf7193
|
modified cipsi_tc_bi_ortho/selection.irp.f
|
2023-02-08 10:55:03 +01:00 |
|
eginer
|
b258a2f154
|
added fci_tc and cipsi_tc_bi_ortho
|
2023-02-07 17:28:11 +01:00 |
|
eginer
|
80b66dee79
|
added
|
2023-02-07 17:24:09 +01:00 |
|
eginer
|
5bd19df0bc
|
added tc_bi_ortho
|
2023-02-07 17:07:49 +01:00 |
|
eginer
|
00081668f2
|
renamed three_body_ints in ortho_three_e_ints
|
2023-02-07 16:50:54 +01:00 |
|
eginer
|
cc16cea1b0
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
Emmanuel Giner
|
2e82f6277c
|
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
|
2023-02-07 13:53:38 +01:00 |
|
Emmanuel Giner
|
dd7f6ad0d3
|
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-07 13:46:48 +01:00 |
|
eginer
|
d6ed501c91
|
added a proper test for tc_scf
|
2023-02-07 13:43:37 +01:00 |
|
eginer
|
2ec8b1f34c
|
added missing bi_ort_ints
|
2023-02-07 13:27:19 +01:00 |
|
eginer
|
c341718982
|
fixed the 10.hf.bats
|
2023-02-07 13:23:00 +01:00 |
|
eginer
|
cf0c8e75ae
|
added point charges test
|
2023-02-07 13:13:14 +01:00 |
|
eginer
|
766fabf1d2
|
point charges work
|
2023-02-07 12:50:33 +01:00 |
|
eginer
|
a4bb488d64
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
eginer
|
ca4cdf56d5
|
added non_hermit_dav
|
2023-02-06 19:03:22 +01:00 |
|
eginer
|
3a68b36515
|
added three_body_ints
|
2023-02-06 19:02:19 +01:00 |
|
eginer
|
4472a6d9be
|
non_h_ints compiles
|
2023-02-06 19:00:35 +01:00 |
|
eginer
|
17d8197a67
|
added ao_many_one_e_ints/ bi_ortho_mos/
|
2023-02-06 18:17:56 +01:00 |
|
|
|
6a25c3edc9
|
Update zmq module with fortran preprocessor
|
2023-02-06 18:02:11 +01:00 |
|
|
|
5f99e463c7
|
gitignore
|
2023-02-06 18:00:29 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
|
2022-11-01 10:21:36 +01:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
|
2022-09-15 18:12:27 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
|
2022-08-29 15:45:09 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
|
|
8d304f19e3
|
Merge pull request #198 from kossoski/dev
Dev
|
2022-04-13 18:47:05 +02:00 |
|
|
|
3762409767
|
Fixed ref values for tests
|
2022-04-13 17:58:24 +02:00 |
|
|
|
8cbabc6494
|
Fixed ref values for tests
|
2022-04-13 13:40:04 +02:00 |
|
kossoski
|
62c28db6da
|
correction
|
2022-04-13 13:32:14 +02:00 |
|
kossoski
|
69138a2d25
|
Hierarchy CI
|
2022-04-13 13:25:39 +02:00 |
|
|
|
52c460367d
|
fix error pt2
|
2022-04-11 13:55:00 +02:00 |
|
|
|
e6d0835657
|
fix error pt2 from det already in the wf
|
2022-04-08 17:21:03 +02:00 |
|
|
|
bd74e84bb1
|
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
|
2022-04-05 16:28:34 +02:00 |
|
|
|
e3e4036921
|
Fix psi_det_size
|
2022-04-05 16:15:51 +02:00 |
|
|
|
511a80e062
|
add excitation energies in eV
|
2022-03-28 20:08:35 +02:00 |
|
|
|
1dac2bd9b2
|
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
|
2022-03-28 16:43:32 +02:00 |
|
|
|
1a890a78df
|
dsqrt
|
2022-03-25 09:32:56 +01:00 |
|
|
|
e63fa3fdd5
|
Fixed tooth_width=0.0
|
2022-03-25 09:30:43 +01:00 |
|
|
|
bda8951042
|
remove print
|
2022-03-24 16:18:51 +01:00 |
|
|
|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
|
|
|
22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
|
|
|
7da10a66cf
|
output print dipole for n_states >= 1 + read_wf true
|
2022-03-16 11:42:26 +01:00 |
|
|
|
44d953b47c
|
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
|
2022-03-16 10:26:33 +01:00 |
|
|
|
cf96b74b52
|
Remove debug
|
2022-03-16 10:26:18 +01:00 |
|
|
|
6b0162e229
|
dipole moments x,y,z
|
2022-03-15 16:25:21 +01:00 |
|
|
|
199a48c98d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-10 11:41:32 +01:00 |
|
|
|
27dc0c06ae
|
Optimize PT2
|
2022-03-10 00:55:23 +01:00 |
|
|
|
416ff24ff4
|
Fixed previous commit
|
2022-03-09 10:40:30 +01:00 |
|
|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
|
|
|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
|
|
|
cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
|
|
|
3d63d39df8
|
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
|
2022-03-07 16:41:35 +01:00 |
|
|
|
12cbde2289
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-02-23 17:56:29 +01:00 |
|
Emmanuel Giner
|
173ea9eab1
|
minor modifs in print_wf.irp.f
|
2022-02-15 11:02:39 +01:00 |
|
v1j4y
|
c6acad0b0a
|
Trying to fix csf.
|
2022-02-08 00:01:08 +01:00 |
|
|
|
7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
|
|
|
64d80fd273
|
Fix CSF
|
2022-02-07 11:02:54 +01:00 |
|
|
|
753399f40c
|
Fix CSF
|
2022-02-07 10:58:57 +01:00 |
|
|
|
27ef2ff39f
|
Fix Davidson
|
2022-02-04 15:01:08 +01:00 |
|
|
|
d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
|
|
|
dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |
|
|
|
d84e3fa236
|
Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
Emmanuel Giner
|
a65902aa33
|
fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
|
188ccf0d06
|
removed bug in subroutine of dav_general_mat
|
2022-01-20 20:10:50 +01:00 |
|
|
|
5e7978304d
|
Documentation
|
2022-01-11 11:25:48 +01:00 |
|
|
|
bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
|
|
|
2a98378fca
|
Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
|
|
|
c6261aa99f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +01:00 |
|
Emmanuel Giner
|
043543bc15
|
merged the threshold_sav
|
2021-12-17 18:32:35 +01:00 |
|
Emmanuel Giner
|
9d0e7c7034
|
moved a subroutine from determinant to bitmask
|
2021-12-17 18:15:47 +01:00 |
|
|
|
b2cb796d90
|
Removed debug prints
|
2021-12-10 18:43:05 +01:00 |
|
|
|
f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
|
|
|
41f9c8ea6b
|
Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
|
|
|
dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
|
|
|
13eee57e67
|
Update for TREXIOv2
|
2021-12-07 19:30:32 +01:00 |
|
|
|
3b3f7a7de9
|
Added truncate_wf
|
2021-12-05 22:45:50 +01:00 |
|
|
|
fc7c8313e3
|
Fixed bug in det-csf provider
|
2021-12-03 15:30:31 +01:00 |
|
|
|
bd6ccc6b92
|
Added psi_csf_coef
|
2021-12-03 14:49:17 +01:00 |
|
FiletoRodriguez
|
8c52190648
|
added src/tools/save_natorb_no_ref.irp.f
|
2021-11-30 15:35:19 +01:00 |
|
|
|
4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
|
|
|
3d3751fc78
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-11-29 10:06:43 +01:00 |
|
|
|
ba51208ac2
|
Merge pull request #179 from Ydrnan/master
OpenMP nested
|
2021-11-29 10:06:07 +01:00 |
|
|
|
691d8957dc
|
Changed ci_threshold into save_threshold
|
2021-11-26 12:50:26 +01:00 |
|
|
|
fbfcc98f41
|
Added save_wavefunction_truncated(ci_threshold)
|
2021-11-25 14:46:20 +01:00 |
|
|
|
082b32b24f
|
remove comments
|
2021-11-23 10:33:37 +01:00 |
|
|
|
991c198220
|
davidson with IRPF90 flags for multiple levels omp
|
2021-11-19 22:53:05 +01:00 |
|
|
|
0a4aec9f5e
|
script test, omp flag
|
2021-11-19 22:39:59 +01:00 |
|
|
|
62cb153126
|
cleaner test version
|
2021-11-19 12:01:37 +01:00 |
|
|
|
d997b807e4
|
update errror message
|
2021-11-19 11:06:26 +01:00 |
|
|
|
612f5a5e9c
|
add a test to check if omp works on multiple levels
|
2021-11-19 09:57:04 +01:00 |
|
|
|
243315ae7c
|
TEST, file has to be removed after
|
2021-11-18 14:55:17 +01:00 |
|
|
|
d521bfaa6f
|
test comp flags
|
2021-11-18 14:54:34 +01:00 |
|
|
|
3d478029e8
|
test intel bug
|
2021-11-18 09:20:03 +01:00 |
|
|
|
14d69c1cdd
|
Merge branch 'master' into dev
|
2021-11-18 09:06:00 +01:00 |
|
|
|
d6542e62a3
|
Fix floating-point exception
|
2021-11-17 09:02:26 +01:00 |
|
|
|
a5fdccfb97
|
Portability
|
2021-11-17 00:47:36 +01:00 |
|
FiletoRodriguez
|
5b67fbd810
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-11-09 15:48:58 +01:00 |
|
FiletoRodriguez
|
af169a4e3c
|
Added grad_rho
|
2021-11-09 15:48:49 +01:00 |
|
Emmanuel Giner
|
bb5becf120
|
removed stupid assert
|
2021-11-05 15:17:39 +01:00 |
|
Emmanuel Giner
|
18bb5ee917
|
added davidson for diagonal dress
|
2021-10-29 11:44:37 +02:00 |
|
Emmanuel Giner
|
b195699050
|
added H_matrix_diag_all_dets
|
2021-10-28 15:19:45 +02:00 |
|
Emmanuel Giner
|
fccd7e2d1a
|
reput the sort.irp.f
|
2021-10-26 20:49:48 +02:00 |
|
Emmanuel Giner
|
1f0c48023d
|
dav_double_dress_ext_rout.irp.f
|
2021-10-26 19:11:04 +02:00 |
|
Emmanuel Giner
|
699f655b89
|
added int grad
|
2021-10-25 10:35:22 +02:00 |
|
Fileto Rodriguez
|
416cd45d7a
|
added mu of r grad_rho
|
2021-10-22 12:18:01 +02:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
|
|
|
fa4cb043ee
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-10-12 16:01:27 +02:00 |
|
|
|
b5da98c415
|
Add ao_first_of_shell for trexio
|
2021-10-12 16:01:16 +02:00 |
|
Emmanuel Giner
|
2125cd69ab
|
added mu(rsc)
|
2021-10-07 23:05:43 +02:00 |
|
Emmanuel Giner
|
0c7c8513b1
|
added the possibility to have a mu(r) in the functionals
|
2021-10-07 17:37:24 +02:00 |
|
Emmanuel Giner
|
1d53e6fda2
|
added the possibility to introduce a threshold for saving the wave function in cis.irp.f
|
2021-09-28 11:53:34 +02:00 |
|
Emmanuel Giner
|
9fd26ca1c8
|
added dav_dressed_ext_rout.irp.f
|
2021-09-28 00:30:10 +02:00 |
|
Emmanuel Giner
|
91937d5346
|
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
|
2021-09-22 17:39:06 +02:00 |
|
Emmanuel Giner
|
ad420470ac
|
Merge pull request #173 from QuantumPackage/dev
Dev
|
2021-09-22 16:37:50 +02:00 |
|
Emmanuel Giner
|
eaa0764f55
|
added one_e_dm_ao
|
2021-09-20 14:04:09 +02:00 |
|
Emmanuel Giner
|
cbb8d4aa6d
|
added the possibility to have a pure active space interaction
|
2021-09-13 14:38:00 +02:00 |
|
|
|
e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
|
|
|
d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-07-28 17:51:40 +02:00 |
|
|
|
f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
vijay gopal chilkuri
|
9875c8ce11
|
Fix for Floating-point exceptio during the calculation of Ncsf
|
2021-07-28 07:44:08 +02:00 |
|
Emmanuel Giner
|
2541f1c38f
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-07-22 23:29:53 +02:00 |
|
Emmanuel Giner
|
4342169da8
|
added no_ov_natorb
|
2021-07-22 23:29:13 +02:00 |
|
|
|
36f628c45c
|
Fix FPE in pseudo
|
2021-07-07 18:47:28 +02:00 |
|
|
|
ea92daeb45
|
Fix pseudos NaN
|
2021-07-06 15:02:47 +02:00 |
|
Emmanuel Giner
|
40bf8bd6dd
|
added some documentation in the README.rst for dav_general_mat
|
2021-07-02 18:12:37 +02:00 |
|
Emmanuel Giner
|
ff87f67cb7
|
changed the test routines in dav_general_mat
|
2021-07-02 16:48:20 +02:00 |
|
Emmanuel Giner
|
9cdb127e33
|
added dav_general_mat to src
|
2021-07-02 16:18:13 +02:00 |
|
Emmanuel Giner
|
233fa3e9bc
|
added fcidump_pyscf.irp.f
|
2021-07-01 16:14:58 +02:00 |
|
Emmanuel Giner
|
e7042e65c7
|
added old version of no_vvvv which works
|
2021-07-01 11:25:51 +02:00 |
|
Emmanuel Giner
|
26177b12ca
|
fixed bug in give_explicit_poly_and_gaussian
|
2021-06-28 11:52:06 +02:00 |
|
Emmanuel Giner
|
3c4f14c5b7
|
Merge pull request #167 from QuantumPackage/dev
Dev
|
2021-06-28 11:24:21 +02:00 |
|
Emmanuel Giner
|
8131c1b990
|
Merge pull request #166 from QuantumPackage/master
merge alors
|
2021-06-25 14:20:09 +02:00 |
|
|
|
6d4e7dd714
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-25 00:12:13 +02:00 |
|
|
|
b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
|
|
|
369090995b
|
Reactivated banned excitations
|
2021-06-20 00:00:09 +02:00 |
|
|
|
50111861f2
|
Merge branch 'master' into dev
|
2021-06-19 00:36:08 +02:00 |
|
|
|
a234e194ed
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:52 +02:00 |
|
|
|
64003ba07d
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:07 +02:00 |
|
Emmanuel Giner
|
a5bb1b4166
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-06-18 15:17:10 +02:00 |
|
Emmanuel Giner
|
181636e8a5
|
added some gradients of mos transposed
|
2021-06-18 15:16:59 +02:00 |
|
|
|
abdd4c7dbd
|
Protection of writes in openmp
|
2021-06-18 12:48:07 +02:00 |
|
|
|
b1806d517d
|
Deactivated banned excitations
|
2021-06-18 12:47:27 +02:00 |
|
|
|
66baf49ca6
|
Davidson without diagonal option
|
2021-06-18 12:45:41 +02:00 |
|
|
|
2ef1e128e1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:31:34 +02:00 |
|
|
|
4ee8ec68b0
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:21:30 +02:00 |
|
|
|
5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
|
|
|
3a71cf0dc6
|
CSF-based davidson as an option0
|
2021-06-16 09:49:53 +02:00 |
|
|
|
b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
Emmanuel Giner
|
b75ee98597
|
added other transposed gradients of AOs
|
2021-06-11 16:19:32 +02:00 |
|
|
|
0bf0513fb1
|
Added VERSION file
|
2021-06-11 14:18:23 +02:00 |
|
|
|
c2bb6e92f0
|
Protected internal writes
|
2021-06-07 16:15:35 +02:00 |
|
|
|
220b2fad30
|
Merge branch 'master' into dev
|
2021-06-07 16:03:21 +02:00 |
|
|
|
54b01efc23
|
Removed do_csf : Bug
|
2021-06-07 16:02:42 +02:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
|
|
|
63d407e4d2
|
Normalization in basis
|
2021-06-01 19:46:15 +02:00 |
|
|
|
e7ed682058
|
Added normalization factors for basis
|
2021-06-01 17:09:59 +02:00 |
|
|
|
65e124380a
|
Fix bug with non-continuous active MOs and deleted
|
2021-06-01 11:33:39 +02:00 |
|
|
|
e751901fa8
|
Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
|
2021-06-01 10:35:33 +02:00 |
|
|
|
0ad8058aea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-01 10:27:38 +02:00 |
|
|
|
17177519a2
|
Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
|
2021-06-01 09:54:00 +02:00 |
|
vijay gopal chilkuri
|
d584862f09
|
Remove debug print.
|
2021-06-01 10:05:18 +05:30 |
|
|
|
0bdfef3947
|
Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-06-01 02:25:02 +02:00 |
|
vijay gopal chilkuri
|
d174a1f7cc
|
Fixed and verfied bug in n_CSF for Benzene singlet. #158
|
2021-05-31 23:45:05 +05:30 |
|
|
|
bb4ff7fbce
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2021-05-31 19:03:15 +02:00 |
|
|
|
00dfa11f4f
|
Removed OMP in sorting
|
2021-05-31 19:02:25 +02:00 |
|
|
|
3d03161a78
|
Merge branch 'dev' into fix_ncsf
|
2021-05-31 13:22:28 +02:00 |
|
|
|
d45f6091da
|
Sorting compatible with old IPP
|
2021-05-31 12:16:00 +02:00 |
|
|
|
3837dea58c
|
Improving sort
|
2021-05-31 11:47:34 +02:00 |
|
|
|
2c3a25e20a
|
Cleaned sorting
|
2021-05-31 10:45:37 +02:00 |
|
|
|
c4a91c78c9
|
Fix gfortrab compilation
|
2021-05-31 08:28:00 +02:00 |
|
|
|
32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
vijay gopal chilkuri
|
94a069c2d5
|
Simplified calculation of n_CSF. #158
|
2021-05-26 20:11:39 +05:30 |
|
|
|
e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
|
|
|
1685e41258
|
Added basis module for easy export
|
2021-05-21 18:26:50 +02:00 |
|
|
|
68b33e4b35
|
Changed Symmetry into Angmom in OCaml
|
2021-05-21 16:42:48 +02:00 |
|
|
|
3ceea5e8b2
|
Comment in 2rdm
|
2021-05-20 18:19:44 +02:00 |
|
Emmanuel Giner
|
95d470ea52
|
added extra becke grid
|
2021-05-19 16:12:41 +02:00 |
|
Emmanuel Giner
|
06e97356d3
|
added additional grid
|
2021-05-19 15:23:06 +02:00 |
|
|
|
b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
|
|
|
f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
|
|
|
c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
|
|
|
7fa1527a3d
|
Move restore_symm keyword
|
2021-05-16 01:32:55 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
|
|
a9d23e88f8
|
Add providers for trexio
|
2021-05-06 13:34:16 +02:00 |
|
|
|
cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
|
|
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
|
|
83f2f996d1
|
Merge branch 'master' into dev
|
2021-04-27 19:13:35 +02:00 |
|
|
|
ae5c8e381b
|
Deactivated CSF in Davidson: bug in n_CSF
|
2021-04-27 19:13:22 +02:00 |
|
|
|
4eb2ce9f7f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-27 16:43:39 +02:00 |
|
|
|
dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
|
|
|
e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
|
|
|
0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
|
|
|
3ccdcff197
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-23 23:55:55 +02:00 |
|
|
|
28a501ba17
|
Removed dependency to cblas.h
|
2021-04-23 23:55:32 +02:00 |
|
|
|
be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
|
|
|
9b32fc67ac
|
Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
|
|
|
848ba6bfce
|
Fixed out of bound
|
2021-04-17 10:38:13 +02:00 |
|
|
|
484ee028da
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-17 02:35:23 +02:00 |
|
|
|
7dd70991fe
|
fixed gfortran
|
2021-04-17 02:18:57 +02:00 |
|
|
|
b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
|
|
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
|
|
df215c3972
|
Only singlets use CSF
|
2021-04-17 01:38:50 +02:00 |
|
|
|
84eb08f838
|
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +02:00 |
|
Emmanuel Giner
|
4a6f7a3a92
|
added some stuffs for foboscf
|
2021-04-08 20:37:17 +02:00 |
|
|
|
83ae7ff581
|
Fixed 2RDM broken in 533413277d
|
2021-04-01 21:47:17 +02:00 |
|
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
|
d7d3afacb1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 08:50:23 +02:00 |
|
|
|
697fbddde6
|
Optimized get_all_spin_doubles_1
|
2021-03-31 01:50:53 +02:00 |
|
|
|
882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
|
bpradines
|
1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
|
|
|
d217a6b9f1
|
Optimized get_all_spin_singles
|
2021-03-26 00:26:31 +01:00 |
|
|
|
610304c37a
|
Accelerate HF
|
2021-03-22 09:25:36 +01:00 |
|
|
|
1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
|
|
|
2465b1b91d
|
Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
|
Emmanuel Giner
|
c1669181b2
|
minor changes
|
2021-03-15 17:40:37 +01:00 |
|
|
|
533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
|
|
|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
|
|
|
4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
|
|
|
2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
|
|
|
9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
|
|
|
ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
|
|
|
8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
|
|
|
c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
|
|
|
1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
|
|
|
3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
|
bpradines
|
3e551e1537
|
added dipole moments in determinants
|
2021-02-26 10:48:26 +01:00 |
|
bpradines
|
d6d8b0586c
|
added basis_correction/print_su_pbe_ot.irp.f
|
2021-02-26 10:18:42 +01:00 |
|
|
|
4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
|
|
|
4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
|
|
|
871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
|
|
|
801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
|
|
|
dc670378f8
|
Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
|
|
|
0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
|
|
|
2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
|
|
|
832424aafa
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-17 18:06:21 +01:00 |
|
|
|
f051750fd3
|
Minor changes
|
2021-02-17 18:05:49 +01:00 |
|
|
|
f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
|
|
|
6c7b162ec5
|
Fix calculation of mem requirements
|
2021-02-17 15:49:58 +01:00 |
|
|
|
875494d534
|
print N_CSF
|
2021-02-17 15:39:57 +01:00 |
|
|
|
07bfa1cf70
|
Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
|
|
|
b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
|
|
|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
|
|
|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
|
|
|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
|
|
|
13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
v1j4y
|
7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
|
|
|
112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
v1j4y
|
13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
|
v1j4y
|
6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
|
|
|
5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
|
|
|
4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
|
|
|
b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-09 12:14:59 +01:00 |
|
|
|
c97666e7d5
|
Merge branch 'dev' into csf
|
2021-02-09 12:11:28 +01:00 |
|
|
|
1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
|
v1j4y
|
93a4412f0c
|
Fixed bug in calculating indices for mono-CFGs. #143.
|
2021-02-09 02:31:59 +01:00 |
|
v1j4y
|
30f099b1d7
|
Added psi_config_data for recording csf idxs. #143.
|
2021-02-09 00:35:14 +01:00 |
|
v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
|
v1j4y
|
6c64607b56
|
Changed determinant generation function for matching ordering. #143.
|
2021-02-06 18:19:38 +01:00 |
|
|
|
72507ae723
|
Re-ordered dets in cfg
|
2021-02-06 12:23:28 +01:00 |
|
v1j4y
|
7369ca9473
|
Removed some debug printing. #143.
|
2021-02-06 10:04:32 +01:00 |
|
v1j4y
|
1a17f44020
|
Fixed bugs in model space id conversion. #143.
|
2021-02-05 09:06:54 +01:00 |
|
