|
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 |
|