eginer
bb23d6a5b5
Fixed the pt_charges bug:
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+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
6971bf186c
Accelerated multiply_poly
2023-06-01 21:42:02 +02:00
77186e0560
Cleaned cosgtos
2023-06-01 11:11:29 +02:00
Abdallah Ammar
3c161384cc
cos x GTOs integ added
2023-03-04 17:49:48 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
2023-02-07 13:53:38 +01:00
eginer
766fabf1d2
point charges work
2023-02-07 12:50:33 +01:00
eginer
4472a6d9be
non_h_ints compiles
2023-02-06 19:00:35 +01:00
a5fdccfb97
Portability
2021-11-17 00:47:36 +01:00
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
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft
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fixed 2 rdms
2021-06-11 16:31:05 +02:00
32e2afca90
Using Intel IPP for sorting
2021-05-31 01:49:34 +02:00
Emmanuel Giner
96b9884017
added some orbitals freezing in scf utils
2021-05-10 01:31:34 +02:00
1e3e94a33c
Removed dependency of AO1 on AO2
2021-02-09 12:02:14 +01:00
7c100a1a2d
Symmetry
2020-11-11 15:51:19 +01:00
Emmanuel Giner
25b99f1799
Merge pull request #140 from QuantumPackage/dev
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Dev
2020-11-08 18:29:38 +01:00
Emmanuel Giner
bd8fcdb030
removed stupid bug in utils/one_e_integration.irp.f
2020-11-02 17:24:35 +01:00
1cbb3d2fe6
Replaced overlap bby pt2 matrix
2020-09-02 18:50:30 +02:00
ae01d339df
Moved lin_dep_cutoff
2020-06-04 18:42:44 +02:00
811cdf86a6
updated tests
2020-05-26 11:00:35 +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
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
08089a4dad
Introduced screening.irp.f
2020-05-12 18:48:51 +02:00
Emmanuel Giner
47c1bec1d8
removed comments for pseudo
2020-04-24 16:32:29 +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
Kevin Gasperich
f65b7c0ead
minor name change
2019-12-09 12:16:48 -06:00
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
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
