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Commit Graph

45 Commits

Author SHA1 Message Date
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working 2017-06-02 14:56:34 +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
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
816abadda8 Bug in random number 2016-11-16 22:08:43 +01:00
9e88e7f0de Put davdison_sze_max in EZFIO 2016-11-16 13:43:59 +01:00
3c230b42fe Introduced davidson_diag_hjj_sjj_mmap 2016-11-16 10:17:37 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
973065319c Introduced QR in Davidson 2016-10-18 19:29:50 +02:00
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
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
7b1a5efb88 Corrected SVD 1x1 bug 2016-05-11 21:59:21 +02:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
fe2531a5dd Add SVD in natural orbitals
Conflicts:
	src/Utils/LinearAlgebra.irp.f
2015-12-08 15:44:09 +01:00
b39ae633a4 1.d-4 threshold in orthonormalization 2015-12-08 15:43:36 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
4f3c07f54e LinearAlgebra 2015-11-30 20:57:41 +01:00
88c47b1f73 Trap linear dependencies in basis set 2015-11-27 10:30:50 +01:00
7f4634e49b Isolated SVD routine 2015-11-27 10:15:46 +01:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Manu
077816dfff Minor changes 2015-01-07 17:59:31 +01:00
Manu
8718f5fd35 minor changes 2014-10-06 15:49:16 +02:00
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
Manu
04bf05d8ad CISD_SC2_selected works better, new pertrubation sc2, better selection 2014-06-01 22:03:26 +02:00
583e8859d0 CISD is cleaned. Perturbation/selection is broken 2014-05-25 01:18:41 +02:00
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
Manu
3b18250977 CIS(DT) works 2014-05-19 18:35:56 +02:00
e1d2a79b3b Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00
c70e4591a9 Tests for integration 2014-04-07 20:01:30 +02:00
6c29d22aa2 Added Utils, Electrons, Ezfio, Nuclei, include, AOs. 2014-04-01 18:38:51 +02:00