Emmanuel Giner
|
48b0952b55
|
removed floating points exceptions in DFT
|
2020-06-06 18:07:26 +02:00 |
|
Emmanuel Giner
|
125294a05a
|
Merge pull request #112 from QuantumPackage/dev
Dev
|
2020-06-06 17:30:40 +02:00 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
602e9e6fe7
|
Working on normf
|
2020-05-11 11:17:03 +02:00 |
|
Kevin Gasperich
|
d58bf16961
|
twist units in nexus script
|
2020-05-08 16:49:04 -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 |
|
|
|
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 |
|
Kevin Gasperich
|
735e4d591b
|
testing get_d1
|
2020-04-24 12:18:40 -05:00 |
|
|
|
59b05ff39d
|
Merge remote-tracking branch 'origin/cleaning_dft' into dev
|
2020-04-24 17:48:24 +02:00 |
|
Kevin Gasperich
|
882dd0f2b1
|
selection d1 simplification
|
2020-04-24 09:52:28 -05:00 |
|
Kevin Gasperich
|
8479bed7a5
|
working on molecule converter
|
2020-04-24 09:48:19 -05:00 |
|
Emmanuel Giner
|
47c1bec1d8
|
removed comments for pseudo
|
2020-04-24 16:32:29 +02:00 |
|
Emmanuel Giner
|
32030bc9c6
|
added doc for prim_in_r
|
2020-04-24 16:14:59 +02:00 |
|
Emmanuel Giner
|
792c685df3
|
added prim_in_r
|
2020-04-24 16:12:25 +02:00 |
|
Emmanuel Giner
|
4df9ebf4e0
|
moved pseudo from h_core to v_e_n in order to make it clean for DFT
|
2020-04-24 16:11:11 +02:00 |
|
|
|
f182626685
|
Fixed Forcing kill message
|
2020-04-23 23:18:12 +02:00 |
|
Emmanuel Giner
|
88031a9968
|
minor modifs for small ot
|
2020-04-23 12:42:06 +02:00 |
|
Emmanuel Giner
|
4c3722f0e6
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2020-04-23 11:13:16 +02:00 |
|
Emmanuel Giner
|
20a66a79b5
|
added function to compute mu(r) for a cas wave function in a given point in space
|
2020-04-23 11:13:05 +02:00 |
|
|
|
ddb8f64829
|
Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
|
2020-04-22 01:58:17 +02:00 |
|
|
|
cbaeecb11f
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2020-04-22 01:57:11 +02:00 |
|
|
|
f382a275a7
|
Improved selection dynamic weights
|
2020-04-22 01:56:00 +02:00 |
|
|
|
27369e5df8
|
Commented ZMH_HWM
|
2020-04-21 23:30:37 +02:00 |
|
Emmanuel Giner LCT
|
ee85889a80
|
minor modifs
|
2020-04-21 15:08:10 +02:00 |
|
|
|
b1673f66a8
|
istep in davidson_parallel
|
2020-04-21 01:03:57 +02:00 |
|
Kevin Gasperich
|
12e9c88d71
|
fixed array size
|
2020-04-16 09:06:29 -05:00 |
|
Emmanuel Giner
|
bef6175ee4
|
minor modifs
|
2020-04-15 17:00:15 +02:00 |
|
Emmanuel Giner
|
e061ab18d9
|
added some functions in on_top_from_ueg.irp.f
|
2020-04-14 17:45:01 +02:00 |
|
Kevin Gasperich
|
29752ccb60
|
ban excitations that don't conserve momentum
|
2020-04-13 14:23:12 -05:00 |
|
Kevin Gasperich
|
a00266d1b9
|
get_ints_kpts
|
2020-04-10 14:16:57 -05:00 |
|
Kevin Gasperich
|
0d50e067bd
|
fixed incorrect function call
|
2020-04-10 13:32:37 -05:00 |
|
Kevin Gasperich
|
16d3f8b6d0
|
debugging
|
2020-04-08 11:12:27 -05:00 |
|
Kevin Gasperich
|
b41e556b9d
|
added provider for total ref bitmask energy (with nuc. repulsion)
|
2020-04-07 14:28:32 -05:00 |
|
Kevin Gasperich
|
f32dc836a8
|
fixed array assignment for complex nos
|
2020-04-07 13:26:15 -05:00 |
|
|
|
f011ca845e
|
fixed mo_coef_complex_kpts
|
2020-04-07 09:25:16 -05:00 |
|
Emmanuel Giner
|
316bc009c1
|
renaming done for dft
|
2020-04-07 12:25:00 +02:00 |
|
Emmanuel Giner
|
1aab926b66
|
beginning to reorganise stuffs
|
2020-04-07 12:19:17 +02:00 |
|
Emmanuel Giner
|
87b4eab907
|
added cas_based_on_top
|
2020-04-07 11:42:29 +02:00 |
|
Emmanuel Giner
|
2fc294cd56
|
properly added basis_correction
|
2020-04-07 11:03:19 +02:00 |
|
Emmanuel Giner
|
51cf96a506
|
added mu_of_r
|
2020-04-07 11:01:24 +02:00 |
|
Emmanuel Giner
|
c4ded9dcfb
|
added basis correction and test
|
2020-04-06 15:06:16 +02:00 |
|
Emmanuel Giner
|
659d095a56
|
Merge pull request #100 from QuantumPackage/dev
Dev
|
2020-04-06 00:52:26 +02:00 |
|
|
|
a0e55498da
|
Fixed never stopping FCI
|
2020-04-06 00:03:59 +02:00 |
|
Emmanuel Giner LCT
|
6db77c320b
|
parallel sections for dft_utils_in_r
|
2020-04-05 13:58:17 +02:00 |
|
Kevin Gasperich
|
b749313762
|
started kpts nos
|
2020-04-03 14:49:11 -05:00 |
|
Kevin Gasperich
|
cea311077c
|
more information printed in case of error
|
2020-04-03 10:24:06 -05:00 |
|
Kevin Gasperich
|
b2a928f022
|
fixed complex dist davidson (zmq)
|
2020-04-03 10:23:35 -05:00 |
|
Kevin Gasperich
|
1e2a8455d3
|
converter fixes
|
2020-04-02 10:04:54 -05:00 |
|
Emmanuel Giner
|
408af98512
|
renaming in functionals/sr_pbe.irp.f
|
2020-04-02 16:24:33 +02:00 |
|
Emmanuel Giner
|
25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Kevin Gasperich
|
338f9ca2f8
|
updated nexus converter
|
2020-04-01 19:45:39 -05:00 |
|
Kevin Gasperich
|
5fee067556
|
escape newline in nexus script
|
2020-03-31 14:38:23 -05:00 |
|
Kevin Gasperich
|
ee40465648
|
kpt loop range in nexus script
|
2020-03-31 14:32:26 -05:00 |
|
Kevin Gasperich
|
1efe61efd0
|
nexus script to generate pyscf input with twists
|
2020-03-31 14:24:32 -05:00 |
|
Kevin Gasperich
|
1277f78d72
|
updated converter
|
2020-03-31 14:20:20 -05:00 |
|
Emmanuel Giner LCT
|
7ea6226a47
|
Merge branch 'dev' into cleaning_dft
|
2020-03-31 19:03:41 +02:00 |
|
Emmanuel Giner LCT
|
a659174451
|
cleaned some dirty non ascii character
|
2020-03-31 18:40:20 +02:00 |
|
Emmanuel Giner
|
b85f60627f
|
cleaning in functionals
|
2020-03-31 14:25:01 +02:00 |
|
Emmanuel Giner
|
506f1cb094
|
modified pbe.irp.f
|
2020-03-31 14:13:49 +02:00 |
|
Emmanuel Giner
|
7bd7b6294c
|
removed small bug
|
2020-03-30 19:30:29 +02:00 |
|
Emmanuel Giner
|
063720a6b7
|
Merge remote-tracking branch 'origin/dev' into cleaning_dft
|
2020-03-30 18:34:03 +02:00 |
|
Emmanuel Giner
|
f4fa819249
|
cleaning in dft
|
2020-03-30 17:40:24 +02:00 |
|
Emmanuel Giner
|
9d2d00f040
|
more cleaning in functionals
|
2020-03-30 16:00:50 +02:00 |
|
Emmanuel Giner
|
192854f771
|
minor cleaning in dft_utils_in_r
|
2020-03-27 18:06:31 +01:00 |
|
Kevin Gasperich
|
4a31254d6b
|
fixed AO/MO mistake in bitmask
|
2020-03-27 11:29:24 -05:00 |
|
Emmanuel Giner
|
0a6ad5f6de
|
removed stupid bug in src/dft_utils_one_e/utils.irp.f
|
2020-03-27 14:34:38 +01:00 |
|
Kevin Gasperich
|
f17b36c3e4
|
Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts
|
2020-03-26 16:48:56 -05:00 |
|
Kevin Gasperich
|
2845b1c8ea
|
fixed mpi double include
|
2020-03-26 16:46:52 -05:00 |
|
Kevin Gasperich
|
9ddd8f5e7d
|
explicit types
|
2020-03-26 15:36:15 -05:00 |
|
Kevin Gasperich
|
437846e4d2
|
printing
|
2020-03-26 11:46:32 -05:00 |
|
Kevin Gasperich
|
9fa523fe66
|
fixed kpts cipsi
|
2020-03-26 11:30:15 -05:00 |
|
Emmanuel Giner
|
f51aa26d2b
|
Bug seems fixed in casscf ... ?
|
2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Kevin Gasperich
|
e638a640f0
|
problem with 1rdm kpts
|
2020-03-24 16:43:04 -05:00 |
|
Kevin Gasperich
|
92f321e594
|
ci kpts
|
2020-03-24 09:54:48 -05:00 |
|
Emmanuel Giner
|
bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
|
|
|
b4d6ffeffa
|
en - ne
|
2020-03-24 09:32:16 +01:00 |
|
|
|
82e184c516
|
Rename e_n - n_e
|
2020-03-24 09:09:54 +01:00 |
|
Kevin Gasperich
|
8c68369a3b
|
debugging
|
2020-03-23 08:05:27 -05:00 |
|
Emmanuel Giner
|
50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
|
26474d9c46
|
cleaning in dft_utils_in_r
|
2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
|
6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
|
2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
|
d9bb07a2f2
|
renamed two rdm in casscf
|
2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
|
2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
|
Emmanuel Giner
|
7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
|
570a710de5
|
renamed two rdm
|
2020-03-22 17:21:49 +01:00 |
|
Emmanuel Giner
|
6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
|
d96108f772
|
openmp for multi state 2rdm work
|
2020-03-20 22:20:12 +01:00 |
|
Emmanuel Giner
|
d7b2714521
|
alpha beta 2rdm work for openmp
|
2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
|
27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Kevin Gasperich
|
2371bdf9a3
|
kpts diag
|
2020-03-20 14:20:04 -05:00 |
|
Kevin Gasperich
|
d0fe9aad4f
|
scf kpts
|
2020-03-20 12:22:10 -05:00 |
|
Emmanuel Giner
|
068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
|
d04774c435
|
still cleaning in two_body_rdm
|
2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
|
244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
