Kevin Gasperich
dd7b3131b8
looking for bug in scf
2020-01-31 12:01:24 -06:00
Kevin Gasperich
5e83a2a853
fixed bug with Enuc in SCF energy
2020-01-31 12:00:23 -06:00
Kevin Gasperich
0b0a7520af
complex hf framework done, but still has bug somewhere
2020-01-30 18:16:51 -06:00
Kevin Gasperich
af74694cab
fixed typo
2020-01-30 18:16:25 -06:00
Kevin Gasperich
559c17cfaa
complex reverse compound index
2020-01-30 17:11:10 -06:00
Kevin Gasperich
d7bc608820
minor change to complex integral maps
2020-01-30 17:00:44 -06:00
Kevin Gasperich
5f37d50f23
first complex reverse compound index function
2020-01-30 16:53:49 -06:00
Kevin Gasperich
aac2c60971
cleanup integral import
2020-01-30 14:57:49 -06:00
Kevin Gasperich
948b16d4c5
cleaned up mapping function
2020-01-30 14:52:58 -06:00
Kevin Gasperich
240c58c84f
fixed problem with 2e int mapping
2020-01-30 11:25:19 -06:00
Kevin Gasperich
a632b6af56
integral testing
2020-01-30 11:16:04 -06:00
Kevin Gasperich
0722e12882
modified reorder_core_orb for periodic
2020-01-29 16:56:27 -06:00
Kevin Gasperich
cc840cdbc1
restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml?
2020-01-29 16:23:00 -06:00
Kevin Gasperich
b0d27f8503
complex diis
2020-01-29 15:41:23 -06:00
Kevin Gasperich
e64faf2845
added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -06:00
Kevin Gasperich
4e5cae41d2
call complex roothaan-hall scf
2020-01-29 15:20:11 -06:00
Kevin Gasperich
15f441819e
notes
2020-01-29 14:55:04 -06:00
Kevin Gasperich
40abfb368a
minor fix in scf
2020-01-29 14:51:48 -06:00
Kevin Gasperich
c48654f550
notes
2020-01-29 14:17:46 -06:00
Kevin Gasperich
17ac52d2d5
restructured complex mo_one_e_ints
2020-01-29 14:15:48 -06:00
Kevin Gasperich
56cc1c6b40
notes
2020-01-29 13:15:44 -06:00
Kevin Gasperich
1f353e6ca0
notes
2020-01-29 11:55:32 -06:00
Kevin Gasperich
afdad3cdf9
added file to summarize changes for periodic
2020-01-29 11:50:54 -06:00
Kevin Gasperich
8bfcfe8f21
more work on complex SCF
2020-01-28 18:06:00 -06:00
Kevin Gasperich
a63ee551ef
working on complex scf
2020-01-28 17:32:52 -06:00
Kevin Gasperich
e805c52cab
reminder to revisit save_mos for complex
2020-01-28 17:26:22 -06:00
Kevin Gasperich
60ea669d06
complex mo guess
2020-01-28 17:25:34 -06:00
Kevin Gasperich
aa23ecc6a6
minor fix
2020-01-28 16:46:42 -06:00
Kevin Gasperich
1dc9c3ed0b
complex orthonormalize mos
2020-01-28 16:44:16 -06:00
Kevin Gasperich
92c2a3961e
mo ints ezfio
2020-01-28 16:41:22 -06:00
Kevin Gasperich
648e157db9
added complex mo_one_e_ints; maybe should be structured differently?
2020-01-28 16:37:30 -06:00
Kevin Gasperich
25d041379b
complex cleanup
2020-01-28 15:43:40 -06:00
Kevin Gasperich
73f24c3130
complex mo overlap
2020-01-28 15:40:00 -06:00
Kevin Gasperich
79b75a11f7
more work on complex mos; created separate file for complex mos
2020-01-28 15:39:25 -06:00
Kevin Gasperich
b950e40df4
added complex scf density matrix
2020-01-28 11:46:54 -06:00
Kevin Gasperich
2a386ffa41
working on complex HF
2020-01-27 17:20:50 -06:00
Kevin Gasperich
b60262b062
added complex ao_ortho_canonical
2020-01-27 16:30:28 -06:00
Kevin Gasperich
99d6826b89
added mo utils for periodic
2020-01-27 15:29:25 -06:00
Kevin Gasperich
394b6ce404
fixed problem with truncated mo_coef_imag save
2020-01-27 13:38:29 -06:00
Kevin Gasperich
5eb1c17614
added provider for complex mos; working on saving complex mos
2020-01-27 13:36:13 -06:00
Kevin Gasperich
a67497fba8
added NEED and readme for utils_periodic
2020-01-27 06:18:54 -06:00
Kevin Gasperich
7dfc072150
working on complex hf
2020-01-24 08:50:15 -06:00
Kevin Gasperich
c050f2859e
minor change in complex huckel
2020-01-24 07:58:06 -06:00
Kevin Gasperich
3b63d807fc
added complex huckel
2020-01-24 07:57:38 -06:00
Kevin Gasperich
bcc23bf47f
finished complex mapping, starting comples hartree fock
2020-01-24 07:42:37 -06:00
Kevin Gasperich
4e93390632
working on two e ints
2020-01-22 11:35:41 -06:00
Kevin Gasperich
949ff3ce3a
added periodic ao bielec map
2020-01-13 11:01:10 -06:00
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
