PTEROSOR/QuantumPackage
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Code Releases Activity
1,109 Commits 29 Branches 18 Tags 57 MiB
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37 Commits

Author SHA1 Message Date
Kevin Gasperich
9ddd1dfcea clean dev merge 2020-09-11 10:39:58 -05:00
Anthony Scemama
3ec31857f9 Try to fix travis NaN 2020-08-28 23:57:11 +02:00
Kevin Gasperich
6512d3827f e_scf printing now works for kpts 2020-07-29 14:04:16 -05:00
Kevin Gasperich
4d9299ad7c testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
Anthony Scemama
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
Anthony Scemama
f536aea568 updated tests 2020-05-26 09:52:06 +02:00
Anthony Scemama
bdc065a68f Fixing tests 2020-05-26 02:52:10 +02:00
Anthony Scemama
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
Anthony Scemama
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Emmanuel Giner
c4ded9dcfb added basis correction and test 2020-04-06 15:06:16 +02:00
Emmanuel Giner
f4fa819249 cleaning in dft 2020-03-30 17:40:24 +02:00
Kevin Gasperich
d0fe9aad4f scf kpts 2020-03-20 12:22:10 -05:00
Kevin Gasperich
84531d8021 working on kpts 2020-03-17 17:57:56 -05:00
Kevin Gasperich
7be57b7a14 read complex orbitals 2020-03-12 16:07:28 -05:00
Anthony Scemama
df4c9431d0 Fixed compilation problems 2020-03-05 15:53:45 +01:00
Anthony Scemama
717b35cf38 Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
Kevin Gasperich
8794296f37 updated converters and fixed ao df ints 2020-02-17 16:16:46 -06:00
Anthony Scemama
7e26342cfb
Merge pull request #79 from QuantumPackage/dev 
Dev
 2020-02-12 17:33:59 -06:00
Kevin Gasperich
4374145954 rename periodic -> complex 2020-02-11 18:23:34 -06:00
Kevin Gasperich
4ded39470b parameters are not variables (openmp data-sharing) 2020-02-10 15:29:58 -06:00
Anthony Scemama
5d6805f926 Fixing tests 2020-02-05 14:27:28 +01:00
Anthony Scemama
8af3e708ad Fixing tests 2020-02-05 13:11:04 +01:00
Anthony Scemama
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
Kevin Gasperich
f4de811310 take transpose of density matrix for complex 2020-02-03 14:08:06 -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
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
4e5cae41d2 call complex roothaan-hall scf 2020-01-29 15:20:11 -06:00
Kevin Gasperich
a63ee551ef working on complex scf 2020-01-28 17:32:52 -06:00
Kevin Gasperich
7dfc072150 working on complex hf 2020-01-24 08:50:15 -06:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
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
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
Anthony Scemama
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00