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Commit Graph

18 Commits

Author SHA1 Message Date
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +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
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
8703a06c4f Fixed pseudos 2017-03-17 19:05:30 +01:00
99bcc9c04a Removed OpenMP in pseudos 2017-03-17 18:45:52 +01:00
ac7ae61016 Removed debug in pseudo 2016-10-01 17:24:08 +02:00
d171e34a38 Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +02:00
ffaa461afc Added thresh to constants 2015-12-11 14:52:29 +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
3a4b41257f Transposed arrays for pseudos 2015-12-02 00:32:04 +01:00
635ff3dc02 Print correctly % in pseudo 2015-11-17 12:20:50 +01:00
8af721f452 Acelerated pseudo integrals 2015-11-17 12:13:33 +01:00
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
7c0fd00c1f Added module DensityFit 2015-05-13 22:53:26 +02:00
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00