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
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Cleaning dft
2020-05-15 11:15:40 +02:00
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
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
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
Emmanuel Giner
92ad3766eb
added two_body_dens_rout.irp.f
2020-04-27 11:31:24 +02:00
59b05ff39d
Merge remote-tracking branch 'origin/cleaning_dft' into dev
2020-04-24 17:48:24 +02:00
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
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
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
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
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
Emmanuel Giner
0a6ad5f6de
removed stupid bug in src/dft_utils_one_e/utils.irp.f
2020-03-27 14:34:38 +01:00
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
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
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
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
Emmanuel Giner
cac0146fe9
orb range routines omp seem to work
2020-03-20 10:41:03 +01:00
Emmanuel Giner
c3f181c454
only active and full 2 rdms are ok
2020-03-19 15:57:49 +01:00
95bf96feb9
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-03-18 16:43:44 +01:00
646e49a818
Slowly merging periodic in dev
2020-03-18 16:35:41 +01:00
44d73d232a
Merge branch 'dev' into to_merge
2020-03-18 16:29:48 +01:00
Emmanuel Giner
3e0ada9538
beginning the cleaning of two_body_rdm
2020-03-18 15:13:49 +01:00
be3aa1af71
Removed divide by zero for travis
2020-03-18 10:50:16 +01:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
d9e2024554
Cleaning in CIPSI
2020-03-07 11:41:08 +01:00
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
fa258a9bf0
Merge localhost:qp2 into dev
2020-03-06 13:57:08 +01:00
2d81db3911
More stable SCF
2020-03-06 13:55:37 +01:00
5951d4338a
More robust SCF
2020-03-06 13:36:46 +01:00
ac35c8dbbb
Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
28578c0562
use zmq_f77_free.h
2020-03-05 08:51:39 +01:00
4741f2f544
Blanks at end of line
2020-02-27 10:16:27 +01:00
eac877dd44
Removed dead code
2020-02-26 23:30:38 +01:00
3cf55e2676
print_energy.irp.f
2020-02-26 15:58:14 +01:00
547fea1d58
Sorted and uniqued REPLACE file
2020-02-26 09:52:48 +01:00
e4734e9480
Removed old ZMQ-PT2 routines
2020-02-26 09:48:31 +01:00
6676c9fa7b
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-02-20 20:53:20 +01:00
5c404a21d9
Merge branch 'master' into dev
2020-02-20 20:51:32 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f
2020-02-20 12:49:34 -06:00
56cd9239fd
Merge pull request #76 from QuantumPackage/features_emsl
...
Features emsl
2020-02-12 14:39:15 -06:00
d923ba2752
Merge branch 'master' into features_emsl
2020-02-12 14:01:42 -06:00
82e68255b2
Removed qmcpack specific function
2020-02-12 13:08:05 -06:00
47eef124ef
Fixed test file
2020-02-05 16:49:59 +01:00
5d6805f926
Fixing tests
2020-02-05 14:27:28 +01:00
8af3e708ad
Fixing tests
2020-02-05 13:11:04 +01:00
a812993d8c
Fixed tests
2020-02-05 11:48:44 +01:00
514b3172fc
Merge remote-tracking branch 'origin/dev' into features_periodic
2020-01-13 14:14:01 +01:00
c50707568c
New weights in selection
2020-01-07 15:48:37 +01:00
9fd07ced0e
Merge branch 'master' into dev
2020-01-07 11:44:20 +01:00
Anouar Benali
aded338cc5
Fix for save_for_qmcpack ( #72 )
2020-01-02 13:17:17 -06:00
0da7d27422
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-17 11:36:20 +01:00
8a7d12efdf
Fixed
2019-12-17 11:36:10 +01:00
172e245543
Fixed parallel selection with a huge nb of slaves
2019-12-17 11:27:35 +01:00
0b2fe07290
New selection scheme with SA, variance and rPT2
2019-12-17 10:54:03 +01:00
Kevin Gasperich
f65b7c0ead
minor name change
2019-12-09 12:16:48 -06:00
15ab29206c
Fixed type conversions
2019-12-03 00:15:01 +01:00
eb3a8a679c
Working on periodic
2019-12-02 19:25:35 +01:00
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
6d064b9bf0
Added ao_one_e_ints_periodic
2019-12-02 16:20:11 +01:00
2f3ce3d59a
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-02 15:01:42 +01:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
fe56579ae4
Safe lapack calls with int32
2019-11-21 09:56:30 +01:00
4fa043f9af
print
2019-11-20 16:47:41 +01:00
b9c828b6a1
Merge branch 'bugfix' into dev
2019-11-19 19:02:53 +01:00
9a149e4cfb
Fixed selection weight on slaves
2019-11-19 18:59:34 +01:00
8185c9420e
Merge branch 'master' into dev
2019-11-19 18:07:59 +01:00
55736addf2
Update tests
2019-11-19 18:07:51 +01:00
bca317a415
Optimizations
2019-11-19 00:07:21 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
0f8ea82d68
Don't recompute 1st Davidson iteration
2019-11-18 15:56:26 +01:00
328672f6be
Comments
2019-10-30 15:28:46 +01:00
4087f1ebbc
Update fci tests
2019-10-29 18:00:09 +01:00
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
7237e885c3
Removed debbuging code
2019-10-29 01:26:34 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
ced612bd06
Shortened file names
2019-10-28 18:24:48 +01:00
Emmanuel Giner LCT
294cd677f1
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
6fb14f05a7
added EZFIO.cfg
2019-10-28 16:08:37 +01:00
Emmanuel Giner LCT
b470cb6c1e
state average works
2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
65a5b87a43
put the correct weight in the 2RDM
2019-10-25 01:30:30 +02:00
Emmanuel Giner LCT
4257399ca9
Compatibility with EZFIO v1.6.0
2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
9ba571a910
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323
added general svd for new mo
2019-10-24 13:44:40 +02:00
Emmanuel Giner
7793832613
tunning the neworbs
2019-10-23 02:50:11 +02:00
Emmanuel Giner
99a3071489
the casscf adapts
2019-10-23 02:42:17 +02:00
eginer
b7992a11a9
working ...
2019-10-23 00:11:55 +02:00
eginer
0b6bc9abc1
not much of improvements ...
2019-10-22 20:22:54 +02:00
eginer
713ef176a1
natural orbitals of the super_ci works
2019-10-22 20:00:19 +02:00
eginer
ecc9faa0b9
super_ci density matrix seems to work
2019-10-22 19:39:49 +02:00
eginer
c518296711
Merge branch 'casscf_good' into features_casscf
2019-10-22 19:01:44 +02:00
eginer
4c69e8fd00
modified core_inact dimension
2019-10-22 19:01:31 +02:00
eginer
fb73acf38d
super_ci dm not working
2019-10-22 18:56:26 +02:00
eginer
d1145b48db
added swap_orb.irp.f
2019-10-22 14:18:25 +02:00
eginer
9c1932eb04
fixed casscf
2019-10-21 19:35:08 +02:00
eginer
6a41ec1da4
casscf really good
2019-10-21 19:19:26 +02:00
Emmanuel Giner LCT
37a295eec1
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-10-21 17:33:04 +02:00
Emmanuel Giner LCT
68fa6c332e
minor modifs
2019-10-21 17:32:38 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
af01bbe2d5
Merge branch 'dev-lct' into master
2019-10-21 15:06:09 +02:00
Emmanuel Giner LCT
bfe52ed56f
fixed bug in HF_exchange
2019-09-26 17:03:47 +02:00
Emmanuel Giner LCT
c8cd161162
trying to fix the casscf
2019-09-18 13:55:16 +02:00
Emmanuel Giner LCT
2e32cd2267
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
879a83f1f7
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-08-30 16:31:17 +02:00
Emmanuel Giner LCT
bee191ee28
working on casscf
2019-08-30 16:30:50 +02:00
4a5806a642
Comments
2019-08-26 23:12:31 +02:00
cc2e58448e
Fixed save_natorb
2019-08-23 15:52:10 +02:00
d1c0d179dc
We always give max 10k dets in qp_edit. Read-only if more
2019-08-22 19:43:34 +02:00
00f7397a47
Faster determinants in OCaml
2019-08-22 01:03:08 +02:00
0950d03f09
Improving scaling of pt2 with network
2019-07-31 20:56:00 +02:00
3a6e9b7a05
Merge branch 'dev' into casscf
2019-07-24 13:19:20 +02:00
d8e28e4106
Merge branch 'dev' into dev-lct
2019-07-24 13:18:47 +02:00
133a05c683
Merge branch 'dev' into dev-lcpq
2019-07-24 13:18:23 +02:00
2db0173057
Merge branch 'master' into dev
2019-07-24 13:17:04 +02:00
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
Emmanuel Giner LCT
dfd5f25af7
put the openmp 2rdm
2019-07-16 19:51:53 +02:00
Emmanuel Giner LCT
33b38b5d78
fixed generators problem for cisd in casscf
2019-07-15 15:47:48 +02:00
edd2276b75
Fixed usleep
2019-07-09 17:33:44 +02:00
1120d572fa
Cleaning allocation of string
2019-07-09 17:18:05 +02:00
d9a88399d1
Merge branch 'master' into dev
2019-07-09 17:15:41 +02:00
e0b06889c8
Cleaning
2019-07-09 17:15:30 +02:00
3763767f77
Fix bug with deterministic PT2
2019-07-09 13:40:06 +02:00
Emmanuel Giner
e7834fa7c5
beginning to make work
2019-07-08 13:13:48 +02:00
3f69f95275
Optimized Hessian
2019-07-06 02:17:07 +02:00
970fd8837a
OpenMP in Hessian
2019-07-06 01:04:50 +02:00
a744bc30d4
Fast 4-idx transformation
2019-07-05 23:54:08 +02:00
0336738109
Working on fast integrals
2019-07-05 18:50:22 +02:00
Emmanuel Giner
53eb7f5531
compiles
2019-07-05 15:48:31 +02:00
Emmanuel Giner
b1c7c121b2
working on pert rdms
2019-07-05 15:39:27 +02:00
Emmanuel Giner
25b20651ba
fixed compilation bugs
2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75
beginning to compute perturbative rdm
2019-07-05 13:05:11 +02:00
Emmanuel Giner
62f82b03c0
OPENMP TWO-RDM
2019-07-05 10:31:02 +02:00
Emmanuel Giner
e3779e3c63
bug fixed in openmp 2 rdms
2019-07-04 18:04:43 +02:00
Emmanuel Giner
887afe97b4
two rdm seems to work with buffer, ready for openmp
2019-07-04 17:34:56 +02:00
Emmanuel Giner
59aaf3806d
the alpha/beta single work
2019-07-04 16:43:08 +02:00
Emmanuel Giner
919662ee0b
beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
Emmanuel Giner
a599079240
Merge branch 'casscf' into dev-lct
2019-07-04 14:28:34 +02:00
Emmanuel Giner LCT
55286d7889
improvement in casscf with CISD, CISDTQ and so on
2019-07-04 00:40:02 +02:00
932befb2bb
Properly ordered natural MOs
2019-07-04 00:22:44 +02:00
62ef1526a2
OpenMP in bielec construction
2019-07-03 21:48:01 +02:00
721f5a662b
OpenMP in 4idx
2019-07-03 21:38:40 +02:00
1018c686a9
dgemm
2019-07-03 20:34:09 +02:00
21dc0f5380
dgemm
2019-07-03 08:58:30 +02:00
0c2bf90cc5
DGEMM in 4-idx natorb
2019-07-03 01:08:48 +02:00
05df77ddb8
Fixed previous commit
2019-07-02 23:30:36 +02:00
1db247b27e
n_core -> n_core_inactive
2019-07-02 22:52:47 +02:00
e69b2d6b25
Cleaning in bitmasks
2019-07-02 13:13:40 +02:00
Emmanuel Giner LCT
c6e59030de
all states 2rdm work
2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT
7df2c2a20c
trying to do stuffs in multi state rdms
2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT
39da8cad5b
renamed two-rdm for explicit separation between all states and state average
2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT
18ef6ab116
adding all states routines properly
2019-07-01 17:33:11 +02:00
e42a4d8fc5
Minor changes
2019-07-01 17:20:09 +02:00
Emmanuel Giner LCT
3abbef9364
Merge remote-tracking branch 'origin/casscf' into dev-lct
2019-07-01 15:32:50 +02:00
Emmanuel Giner LCT
81e9590f86
added some missing files
2019-07-01 15:30:40 +02:00
Emmanuel Giner
3c9728be99
comments
2019-06-29 17:34:20 +02:00
Emmanuel Giner
57eabff675
added documentation for the two-rdm
2019-06-29 17:29:32 +02:00
Emmanuel Giner
78fe995f55
getting there with active orbitals
2019-06-28 20:45:07 +02:00
eginer
de7e1f7095
added test for energy
2019-06-28 16:51:16 +02:00
eginer
c90c49b56c
beginning to do it directly in physicist
2019-06-28 15:55:32 +02:00
eginer
e9724fa8c7
beginning to work on general routine for 2rdm
2019-06-28 15:17:04 +02:00
4445ac6c60
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
2019-06-28 01:16:12 +02:00
d742bdd655
Cleaning
2019-06-28 00:06:51 +02:00
a4d2e39978
Minor fix
2019-06-28 00:04:12 +02:00
ae3a4929b6
Using fast 2RDM s
2019-06-27 23:59:21 +02:00
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
92e44f53ba
Fixed small bugs
2019-06-27 23:06:35 +02:00
3e38912dcb
indentation
2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a
added the RDMS
2019-06-27 18:23:28 +02:00
2ef517488c
Optimized 1rdm
2019-06-26 01:43:16 +02:00
a128c20afa
CASSCF works
2019-06-26 00:58:17 +02:00
5902f3231e
Cleaned neworbs
2019-06-26 00:23:23 +02:00
6531181316
More cleaning
2019-06-25 19:10:50 +02:00
26be853c18
Cleaning
2019-06-25 18:53:48 +02:00
328ab2dadf
All programs merged. Iterations not working
2019-06-24 17:03:27 +02:00
d29f82c080
CAS-CI and wdens merged
2019-06-24 16:42:16 +02:00
33f070ab04
CAS-CI works
2019-06-24 15:37:09 +02:00
2f340f4841
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
03003690ed
Documentation
2019-06-21 12:08:58 +02:00
e6eb789ab3
Dev lcpq ( #49 )
...
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
2019-06-17 17:12:17 -05:00
72f920e111
Update do_single_excitation
2019-06-17 19:21:01 +02:00
Emmanuel Giner LCT
a035f42c76
modified scan
2019-06-17 11:59:19 +02:00
Emmanuel Giner LCT
5d4a51d287
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-06-17 11:37:28 +02:00
Emmanuel Giner LCT
7bb0f7d963
working on scan
2019-06-17 11:37:15 +02:00
9717223a4d
Fixed beta_rs
2019-06-17 09:44:01 +02:00
5cb411d364
Add energy components
2019-06-17 09:39:05 +02:00
Emmanuel Giner LCT
f877b41ef5
added kinetic density
2019-06-15 00:45:51 +02:00
Emmanuel Giner LCT
35f7f7b773
added scan functional
2019-06-15 00:45:51 +02:00
191d8ff0af
Added qp_tunnel
2019-06-15 00:43:09 +02:00
6479c294e8
Updated documentation
2019-06-15 00:29:13 +02:00
Emmanuel Giner LCT
a6bff0220f
added kinetic density
2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72
added scan functional
2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT
de0802a56d
Merge branch 'dev-lcpq' into dev-lct
2019-06-08 16:39:38 +02:00
Emmanuel Giner LCT
ff4f6d1c98
modifs in ec_lyp
2019-06-08 16:39:12 +02:00
c7dedf49ed
More efficient multi-state selection
2019-06-08 15:14:57 +02:00
c7ef5fc8c7
Fixed tests
2019-06-05 18:57:17 +02:00
3c6b417ae7
Type conversion
2019-06-05 18:00:04 +02:00
8a127a9bab
added selection_weight to fci slave
2019-06-05 17:34:36 +02:00
b71579ab43
Moved print_e_components
2019-06-05 16:17:53 +02:00
7c285bddf3
Printing of components of energy:
2019-06-05 15:38:05 +02:00
453cfa0b65
Improved weights
2019-06-05 15:07:36 +02:00
Emmanuel Giner LCT
71c186e67a
added gradients of the squared of the total density
2019-06-04 19:35:09 +02:00
04ca07a540
Modified weighted selection for exp
2019-06-04 18:13:52 +02:00
f514ba0acd
Fixed bug in deterministic variance
2019-06-04 18:11:50 +02:00
bd9816d6e3
Fixed ZMQ stalling because of pseudo_sym
2019-06-04 18:10:56 +02:00
6455b281ff
Compiles
2019-06-04 11:56:06 +02:00
a1c9ec2503
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-06-04 11:39:11 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
ce0a5f4e70
Added selection factor
2019-06-04 11:16:20 +02:00
e53e7585f9
Fixed rPT2 small bug
2019-06-04 11:15:43 +02:00
fedc20dc31
rPT2 matching instead of pt2 matching
2019-06-04 11:14:42 +02:00
Barthelemy Pradines LCT
4093466b95
fixed little bug
2019-05-31 17:43:05 +02:00
Barthelemy Pradines LCT
419681278b
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 17:37:43 +02:00
Barthelemy Pradines LCT
e13175e328
added regular_range_Hartree_operator
2019-05-31 17:36:16 +02:00
Emmanuel Giner LCT
f343b5c00a
Merge branch 'dev-lcpq' into dev-lct
2019-05-31 15:35:35 +02:00
Emmanuel Giner LCT
9acc90d659
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-31 15:35:01 +02:00
Emmanuel Giner LCT
76ead1cdfb
added ec_lyp
2019-05-28 19:31:47 +02:00
96c17686b4
fixed bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
714d53363e
Update documentation and qp_set_frozne_core
2019-05-28 15:39:11 +02:00
7bc6c7e709
Fixed tests
2019-05-28 15:39:11 +02:00
926378c1bc
Fixed tests
2019-05-28 15:39:11 +02:00
f74e57ddef
Fixing travis
2019-05-28 15:39:11 +02:00
3d70b0f9c2
Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
b5111d0f62
Update documentation and qp_set_frozne_core
2019-05-28 10:23:50 +02:00
2a2d1050b5
Fixed tests
2019-05-27 19:03:58 +02:00
d1716a8994
Fixed tests
2019-05-27 18:11:21 +02:00
Barthelemy Pradines LCT
da51f0960b
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
2019-05-27 15:17:26 +02:00
Barthelemy Pradines LCT
6584a0c707
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
2019-05-27 15:17:10 +02:00
e6a42a950b
Fixing travis
2019-05-27 12:08:51 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
89843eaf0b
Error msg
2019-05-27 12:08:50 +02:00
4a99ad8252
Removed test in reverse
2019-05-27 12:08:31 +02:00
b086a3a33c
Commented index_reverse and acceleration
2019-05-27 12:08:31 +02:00
Pierre Loos
5e732b0f61
modified stuffs
2019-05-23 16:06:37 +02:00
Emmanuel Giner LCT
35cdb13bd4
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
Emmanuel Giner LCT
a7c1a04840
added get integral ao with two index only
2019-05-16 12:18:43 +02:00
9f7b159fe1
Merge branch 'dev-lct' into dev-lcpq
2019-05-15 16:17:26 +02:00
098643d22f
Dynamic weights for better selection
2019-05-15 12:29:39 +02:00
662d141cd3
Error msg
2019-05-15 11:16:59 +02:00
Emmanuel Giner LCT
7e679b11b1
modified core_inact_act_virt.irp.f
2019-05-10 16:00:04 +02:00
Emmanuel Giner LCT
cc578279e7
added rotate mos
2019-05-09 23:58:36 +02:00
eginer
0d2a2fe327
pseudo check of the symmetry
2019-04-26 17:56:57 +02:00
eginer
4fd5c4b75b
added check_sym
2019-04-26 17:32:52 +02:00
eginer
0b3c2804a2
added check_sym
2019-04-26 17:31:15 +02:00
1a9698301d
Removed test in reverse
2019-04-10 18:55:01 +02:00
178a8f5760
Commented index_reverse and acceleration
2019-04-10 17:19:44 +02:00
Emmanuel Giner
400427157d
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
Emmanuel Giner
1228effa85
minor modifs
2019-04-08 16:15:13 +02:00
Emmanuel Giner
d616e9c566
add normalize_dm
2019-03-27 18:29:08 +01:00
Emmanuel Giner
2cd5694e0f
fixed bug for X atoms in grid DFT
2019-03-27 13:14:55 +01:00
Emmanuel Giner
02968f569e
fixed bug for dummy atoms X
2019-03-27 12:56:32 +01:00
Emmanuel Giner
24acfa6938
Merge branch 'dev' into dev-lct
2019-03-21 00:14:17 +01:00
Emmanuel Giner
dec1fe10ba
Merge remote-tracking branch 'origin/dev' into dev-lct
2019-03-21 00:07:03 +01:00
8709ea8202
Fixed triplet
2019-03-20 13:39:04 +01:00
dc5568c1cb
Fixed selection for multiple states
2019-03-20 12:49:12 +01:00
Emmanuel Giner
b60c235623
added no core densities
2019-03-19 17:09:36 +01:00
f4e305c0a4
Doc'
2019-03-13 15:56:44 +01:00
9dd8e5b886
Merge branch 'dev' into dev-lcpq
2019-03-13 15:51:31 +01:00
515925dd7c
Merge branch 'master' into dev
2019-03-13 15:50:45 +01:00
a145334269
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
a38148cc4d
run_slave_cipsi was wrongly commented out
2019-03-13 14:42:07 +01:00
Emmanuel Giner
e553d8c5ba
merging
2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413
bug fixed in dev-lct
2019-03-12 16:27:48 +01:00
eginer
1f647c595d
added swap_mos.irp.f
2019-03-11 12:22:44 +01:00
Emmanuel Giner
8705a7d5f7
added sort_by_fock_energies.irp.f
2019-03-08 18:12:15 +01:00
Barthélémy Pradines
adbb78a5ff
fixed h_core energy for multistate
2019-03-08 16:14:43 +01:00
Anthony Scemama
8b22e38c9c
Develop ( #15 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
* Add print_ci_vector in tools (#11 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Merge develop-toto and manus (#12 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Frozen core for heavy atoms
* Improved molden module
* In sync with manus
* Fixed some of the documentation errors
* Develop toto (#13 )
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
* Frozen core for heavy atoms
* Improved molden module
* In sync with manus
* Fixed some of the documentation errors
* Develop manus (#14 )
* modified printing for rpt2
* Comment
* Fixed plugins
* Scripting for functionals
* Documentation
* Develop (#10 )
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
* some modifs
* modified gfortran_debug.cfg
* fixed automatization of functionals
* modified e_xc_general.irp.f
* minor modifs in ref_bitmask.irp.f
* modifying functionals
* rs_ks_scf and ks_scf compiles with the automatic handling of functionals
* removed prints
* fixed configure
* fixed the new functionals
* Merge toto
* modified automatic functionals
* Changed python into python2
* from_xyz suppressed
* Cleaning repo
* Update README.md
* Update README.md
* Contributors
* Update GITHUB.md
* bibtex
2019-03-07 16:29:06 +01:00
Anthony Scemama
49e9488f62
Develop ( #10 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
Anthony Scemama
f6e5b4aeef
Delete mo_energy_expval.irp.broken
2019-02-18 15:05:38 +01:00
489f9bd969
Fixed hf_energy
2019-02-06 16:49:32 +01:00
2016edd734
Added test
2019-02-05 22:15:29 +01:00
9babb038dc
Fixed davidson ZMQ termination
2019-02-05 18:44:03 +01:00
5a8a4fb37e
Fixed wrong Assert
2019-02-05 18:31:11 +01:00
e7267463c8
Fixed u0Hu0
2019-02-05 12:02:50 +01:00
60255980e9
Mono -> Single
2019-02-04 23:51:09 +01:00
37fe028626
Fixed travis
2019-02-04 23:23:08 +01:00
75b50cf4d6
Fixed Travis
2019-02-04 19:33:15 +01:00
acab743773
Distributed only when Ndet > 100 000
2019-02-04 18:21:21 +01:00
f37f7ae87a
Removed SOP as default
2019-02-04 15:40:24 +01:00
df3a4fce2b
Optimized communications
2019-02-04 13:20:24 +01:00
dd14a4f50d
Better handling of pt2 tasks
2019-02-03 17:30:28 +01:00
ca26262907
Type error in sending
2019-01-31 17:57:36 +01:00
e62dd629c4
Longer tasks
2019-01-31 17:43:06 +01:00
d76f39527d
Update mini in slaves
2019-01-31 17:28:54 +01:00
8bd05b2c3f
Asynchronous ZMQ
2019-01-31 17:23:47 +01:00
3cf722374b
Improved openmp in selection
2019-01-31 11:57:46 +01:00
9b0d38fb7b
Reduced RAM in pt2 slaves
2019-01-31 11:26:13 +01:00
4289859204
Introduced HF denominator
2019-01-31 11:20:17 +01:00
55baae2e11
Doc
2019-01-30 17:23:49 +01:00
876c9d5fb4
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
2019-01-30 11:11:34 +01:00
7521d3da46
Folder -> directory
2019-01-29 23:10:00 +01:00
8f4450f8c5
Reduced ZMQ buffers
2019-01-29 21:48:59 +01:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
7fc9d2540f
Fixing travis
2019-01-28 22:01:50 +01:00
c35594edd3
Fixing Davidson
2019-01-28 13:00:59 +01:00
0c88a04ec8
Tuned pt2_F
2019-01-28 12:46:08 +01:00
89d3f6312d
Fixing Davidson
2019-01-27 22:43:44 +01:00
29ec5aeea3
Fixed tests
2019-01-27 22:12:25 +01:00
dcbce52da1
Fixed Davidson
2019-01-27 21:58:36 +01:00
cd79047f1c
Fixing Davidson
2019-01-27 19:04:20 +01:00
318b1af239
Fixing Davidson
2019-01-26 19:13:31 +01:00
f1e14f0851
Fixing Davidson
2019-01-26 12:37:25 +01:00
63fcb619aa
Fixing MPI Davidson
2019-01-26 11:29:57 +01:00
de1ea90b1e
Fixed memory in pt2 slaves
2019-01-26 10:56:39 +01:00
263b724e1a
Fixing large parallel runs
2019-01-26 10:34:22 +01:00
0992b52dcf
Added error messages in davidson slave
2019-01-25 17:02:44 +01:00
f830999041
Included documentation
2019-01-25 14:54:38 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
