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qp2
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65 Commits

Author SHA1 Message Date
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 f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
Anthony Scemama 489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
Anthony Scemama 2016edd734 Added test 2019-02-05 22:15:29 +01:00
Anthony Scemama 9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
Anthony Scemama 5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
Anthony Scemama e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
Anthony Scemama 60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
Anthony Scemama 37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
Anthony Scemama 75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
Anthony Scemama 54c4b15324 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop 2019-02-04 18:29:02 +01:00
Anthony Scemama acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
Anthony Scemama 915217bc15 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop 2019-02-04 15:43:42 +01:00
Anthony Scemama ba3c3ab7e1 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-02-04 15:40:32 +01:00
Anthony Scemama f37f7ae87a Removed SOP as default 2019-02-04 15:40:24 +01:00
Anthony Scemama df3a4fce2b Optimized communications 2019-02-04 13:20:24 +01:00
Anthony Scemama 7deb62cb4a Merge olympe:qp2 into develop 2019-02-04 13:17:59 +01:00
Anthony Scemama 35143c336e Error messages 2019-02-04 13:14:57 +01:00
Anthony Scemama dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
Anthony Scemama ca26262907 Type error in sending 2019-01-31 17:57:36 +01:00
Anthony Scemama e62dd629c4 Longer tasks 2019-01-31 17:43:06 +01:00
Anthony Scemama d76f39527d Update mini in slaves 2019-01-31 17:28:54 +01:00
Anthony Scemama 8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
Anthony Scemama 3cf722374b Improved openmp in selection 2019-01-31 11:57:46 +01:00
Anthony Scemama 9b0d38fb7b Reduced RAM in pt2 slaves 2019-01-31 11:26:13 +01:00
Anthony Scemama 97361aaf17 Merge olympe:qp2 into develop 2019-01-31 11:20:27 +01:00
Anthony Scemama 4289859204 Introduced HF denominator 2019-01-31 11:20:17 +01:00
Anthony Scemama 34fae6be69
Merge branch 'master' into develop 2019-01-30 17:28:15 +01:00
Anthony Scemama 55baae2e11 Doc 2019-01-30 17:23:49 +01:00
Anthony Scemama 876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:11:34 +01:00
Anthony Scemama 7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
Anthony Scemama 8f4450f8c5 Reduced ZMQ buffers 2019-01-29 21:48:59 +01:00
Anthony Scemama 8e6603c85a Forgot files 2019-01-29 18:28:15 +01:00
Anthony Scemama f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama 7fc9d2540f Fixing travis 2019-01-28 22:01:50 +01:00
Anthony Scemama c35594edd3 Fixing Davidson 2019-01-28 13:00:59 +01:00
Anthony Scemama e8c0ba6ca0 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-28 12:46:28 +01:00
Anthony Scemama 0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
mveril 102084fa59 Add support for symbolic link which target qpsh 2019-01-28 11:32:06 +01:00
mveril ef5c0357d7 Add support for symbolic link which target qpsh 2019-01-28 11:31:29 +01:00
Anthony Scemama 89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
Anthony Scemama 29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +01:00
Anthony Scemama dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
Anthony Scemama cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
Anthony Scemama 318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
Anthony Scemama f1e14f0851 Fixing Davidson 2019-01-26 12:37:25 +01:00
Anthony Scemama da61f60ba4 Merge branch 'master' into develop 2019-01-26 12:36:44 +01:00
Anthony Scemama 63fcb619aa Fixing MPI Davidson 2019-01-26 11:29:57 +01:00
Anthony Scemama de1ea90b1e Fixed memory in pt2 slaves 2019-01-26 10:56:39 +01:00