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quantum_package
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50 Commits

Author SHA1 Message Date
Anthony Scemama d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
Anthony Scemama db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
Anthony Scemama 6b0b988ee8 Fixed overflow 2017-11-27 23:38:48 +01:00
Anthony Scemama 68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
Anthony Scemama c179484238 Cleaning 2017-10-30 12:26:23 +01:00
Emmanuel Giner b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
Anthony Scemama ca973a1e92 Revert "Bugs to fix (#50)" (#51) 
This reverts commit 94f01c0892.
 2017-04-20 08:45:56 +02:00
Anthony Scemama 94f01c0892 Bugs to fix (#50) 
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
 2017-04-20 08:36:11 +02:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner 82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Yann Garniron 1b63438d68 selection_slave does parallel davidson - unstable on fast iterations 2016-10-07 09:57:14 +02:00
Yann Garniron c5ad63ac0f bad flag -O0 in ifort.cfg 2016-10-06 11:07:39 +02:00
Anthony Scemama 98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner 9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Anthony Scemama e777381985 config/ifort.cfg 2016-09-09 19:39:28 +02:00
Yann Garniron 2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Emmanuel Giner d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00
Emmanuel Giner 3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner 0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Emmanuel Giner a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Anthony Scemama 0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
Anthony Scemama dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
 2016-07-07 13:30:58 +02:00
Yann Garniron ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Yann Garniron 0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
Yann Garniron 79cbe7b7f1 slow but working experimental lambda 2016-06-15 10:07:00 +02:00
Yann GARNIRON 42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON 39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
Anthony Scemama 67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Emmanuel Giner e50cfeee02 Integration for DFT seems to be ok, but need to improve the angular part 2016-04-21 23:59:50 +02:00
Anthony Scemama 37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Emmanuel Giner 3223f9a14c Merge pull request #157 from lorenzotenti/master 
print_mo works with new version of Molden, loc_cele fixed.
 2016-03-15 01:23:00 +01:00
Lorenzo Tenti 34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Emmanuel Giner 27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner 6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
Anthony Scemama b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Anthony Scemama 13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
Anthony Scemama 9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
Anthony Scemama e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
Anthony Scemama 58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
Anthony Scemama 0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
Anthony Scemama cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
Anthony Scemama 3386f90af4 QP_ROOT substitution in configure 2015-07-01 19:40:39 +02:00
Anthony Scemama 66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
Anthony Scemama 7dcc82c223 Merge branch 'master' of github.com:scemama/quantum_package 2015-06-30 10:46:53 +02:00
Anthony Scemama b3996d7b4d Minor changes 2015-06-30 10:46:50 +02:00
Manu ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Anthony Scemama 022e117873 Corrected Doc and travis for building 2015-06-09 11:02:45 +02:00