Kevin Gasperich
1c09b7dcbc
converter cleanup
2020-02-18 15:34:55 -06:00
Kevin Gasperich
b3390f2fa3
cleanup
2020-02-18 14:20:49 -06:00
Kevin Gasperich
02c6539daa
fixed problem with iterating over unique 2-electron integrals
...
should loop over union of two sets of integrals:
set 1:
i<=k
j<=l
ik<=jl
set 2:
i>k
j<l
ik<=jl
looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00
Kevin Gasperich
3c0ef34836
ao 3idx testing
2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
Kevin Gasperich
c847d63f2c
Merge branch 'features_periodic' of github.com:QuantumPackage/qp2 into features_periodic
2020-02-13 16:33:26 -06:00
Kevin Gasperich
07f09acd99
working on 3->4
2020-02-13 16:33:11 -06:00
7e26342cfb
Merge pull request #79 from QuantumPackage/dev
...
Dev
2020-02-12 17:33:59 -06:00
Kevin Gasperich
2cffbdcc9d
significant restructuring of complex int parts
...
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -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
Kevin Gasperich
059efc649d
working on converter
...
find cleaner way to provide kpt_pair_num
2020-02-12 08:28:41 -06:00
Kevin Gasperich
0b22e78da1
rename
2020-02-11 18:26:28 -06:00
Kevin Gasperich
d80fefe1ce
rename
2020-02-11 18:24:13 -06:00
Kevin Gasperich
4374145954
rename periodic -> complex
2020-02-11 18:23:34 -06:00
Kevin Gasperich
3ca3dc3061
working on complex 3-index integrals
2020-02-11 17:35:28 -06:00
Kevin Gasperich
8472e71df4
working on complex converter
2020-02-11 16:39:08 -06:00
Kevin Gasperich
a28244e1d1
gfortran requires length in format specifier
2020-02-10 17:30:45 -06:00
Kevin Gasperich
4ded39470b
parameters are not variables (openmp data-sharing)
2020-02-10 15:29:58 -06:00
Kevin Gasperich
c4154c10ea
pyscf converter hdf5 arr
2020-02-10 15:21:41 -06:00
Kevin Gasperich
85f4ca3121
added ao_num, df_num to converter
2020-02-10 08:36:11 -06:00
Kevin Gasperich
f9ec0e9cff
started working on converter
2020-02-10 08:34:51 -06:00
Kevin Gasperich
df2295206f
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
Kevin Gasperich
a64be70911
complex core quantities
2020-02-06 11:59:03 -06:00
Kevin Gasperich
b1e14142c6
working on complex MO 2e ints
2020-02-05 17:50:17 -06:00
Kevin Gasperich
f35c8f4f4c
working on mo 2e int framework
2020-02-05 14:21:28 -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
Kevin Gasperich
91a86c3b2f
changed mapping
2020-02-04 15:56:58 -06:00
Kevin Gasperich
9ee697e567
separate file for complex ao 2e ints
2020-02-04 14:29:14 -06:00
Kevin Gasperich
b3445bfa3f
notes
2020-02-04 13:39:49 -06:00
Kevin Gasperich
0914a60d63
working on MO 2e ints
...
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
2020-02-04 13:35:09 -06:00
Kevin Gasperich
7287312b73
started working on complex mo 2e ints
2020-02-03 16:58:01 -06:00
Kevin Gasperich
b39a7895f4
added kconserv array
2020-02-03 16:46:12 -06:00
Kevin Gasperich
9b91e53119
notes
2020-02-03 15:10:50 -06:00
Kevin Gasperich
f4de811310
take transpose of density matrix for complex
2020-02-03 14:08:06 -06:00
Kevin Gasperich
8b33c2b4b5
more printing for debugging
2020-02-03 13:58:08 -06:00
Kevin Gasperich
a6a4e8ecac
fixed incorrect lapack copy call
2020-02-03 13:55:14 -06:00
Kevin Gasperich
3f0f71be22
minor fix
2020-02-03 11:06:34 -06:00
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
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
