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1,737 Commits 30 Branches 18 Tags 61 MiB
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41 Commits

Author SHA1 Message Date
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
0cf6d5c969 gitignore + removed old cray config file 2023-02-06 16:20:22 +01:00
Anthony Scemama
bdbcdf13f6 Updated config files 2023-02-06 13:47:37 +01:00
Anthony Scemama
cf3f510704 Added ifort_2021_mpi_rome.cfg 2022-01-07 15:11:05 +01:00
Anthony Scemama
1ee940018b Added ifort_2019_mpi_rome.cfg 2022-01-07 15:08:51 +01:00
Anthony Scemama
7fba7a1209 Removed qmkl 2021-12-23 15:14:54 +01:00
Anthony Scemama
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
Anthony Scemama
82d1ca035e Removed set_max_act flags 2021-11-29 10:43:14 +01:00
Anthony Scemama
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
ydamour
b16edd29e7 fixed error 2021-11-25 10:28:44 +01:00
ydamour
c93938e443 remove test omp compilation flag 2021-11-19 23:53:20 +01:00
ydamour
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
ydamour
f260f62825 update 2021-11-19 09:58:54 +01:00
ydamour
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
ydamour
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
ydamour
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
Anthony Scemama
b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft 
fixed 2 rdms
 2021-06-11 16:31:05 +02:00
Anthony Scemama
d45f6091da Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
Anthony Scemama
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
Anthony Scemama
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
Anthony Scemama
3f3ae63baa Added xHost config 2021-04-13 14:34:14 +02:00
v1j4y
e8f5ad4107 Generator for mono |\alpha> CFGs #143. 2021-02-01 14:54:11 +01:00
Anthony Scemama
8953f052b4 Accelerate H Psi when c_i=0 2021-01-04 22:15:46 +01:00
Anthony Scemama
e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
Emmanuel Giner
ee267e27e9 minor modifs 2020-09-21 15:38:26 +02:00
Anthony Scemama
628564b9b0 Use ATLAS on travis 2020-08-26 10:11:52 +02:00
Anthony Scemama
b6ebd8fd6d Revert travis compiling options 2020-05-26 21:30:38 +02:00
Anthony Scemama
0054a66253 Travis compiling options without underflow 2020-05-26 00:27:09 +02:00
Anthony Scemama
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
Anthony Scemama
a0e55498da Fixed never stopping FCI 2020-04-06 00:03:59 +02:00
Anthony Scemama
f79d5fbeb5 Flags for AMD 2020-03-05 09:36:52 +01:00
Anthony Scemama
b9800fb00f Added AMD Rome config file 2019-12-10 14:57:01 +01:00
Anthony Scemama
08d197ebbb Optimizations 2019-11-18 20:06:05 +01:00
Anthony Scemama
faaba29eb7
Fix rm opam_installer.sh (#53) 
* Changed native into SSE4.2 in gfortran.cfg

* Fixed rm opam_installer
 2019-07-26 12:39:58 +02:00
Anthony Scemama
982855eeb5 AVX work with AMD 2019-05-28 15:39:11 +02:00
Anthony Scemama
a4e328d40d Added EPYC config file 2019-05-28 15:39:09 +02:00
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
aed146282e optimized gfortran configuration 2019-01-25 18:59:21 +01:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00