qp2/docs/source/modules
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
..
.gitignore Develop (#15) 2019-03-07 16:29:06 +01:00
ao_basis.rst Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
ao_two_e_erf_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
ao_two_e_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
aux_quantities.rst Develop (#15) 2019-03-07 16:29:06 +01:00
becke_numerical_grid.rst Develop (#15) 2019-03-07 16:29:06 +01:00
bitmask.rst Develop (#15) 2019-03-07 16:29:06 +01:00
cipsi.rst Develop (#15) 2019-03-07 16:29:06 +01:00
cis.rst Develop (#15) 2019-03-07 16:29:06 +01:00
cisd.rst Develop (#15) 2019-03-07 16:29:06 +01:00
davidson.rst Develop (#15) 2019-03-07 16:29:06 +01:00
davidson_dressed.rst Develop (#15) 2019-03-07 16:29:06 +01:00
davidson_undressed.rst Develop (#15) 2019-03-07 16:29:06 +01:00
density_for_dft.rst Develop (#15) 2019-03-07 16:29:06 +01:00
determinants.rst Develop (#15) 2019-03-07 16:29:06 +01:00
dft_keywords.rst Develop (#15) 2019-03-07 16:29:06 +01:00
dft_one_e.rst Develop (#15) 2019-03-07 16:29:06 +01:00
dft_utils_in_r.rst Develop (#15) 2019-03-07 16:29:06 +01:00
dft_utils_one_e.rst Develop (#15) 2019-03-07 16:29:06 +01:00
dressing.rst Develop (#15) 2019-03-07 16:29:06 +01:00
electrons.rst Develop (#15) 2019-03-07 16:29:06 +01:00
ezfio_files.rst Develop (#15) 2019-03-07 16:29:06 +01:00
fci.rst Develop (#15) 2019-03-07 16:29:06 +01:00
generators_cas.rst Develop (#15) 2019-03-07 16:29:06 +01:00
generators_full.rst Develop (#15) 2019-03-07 16:29:06 +01:00
hartree_fock.rst Develop (#15) 2019-03-07 16:29:06 +01:00
iterations.rst Develop (#15) 2019-03-07 16:29:06 +01:00
kohn_sham.rst Develop (#15) 2019-03-07 16:29:06 +01:00
kohn_sham_rs.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mo_basis.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mo_guess.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mo_one_e_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mo_two_e_erf_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mo_two_e_ints.rst Develop (#15) 2019-03-07 16:29:06 +01:00
mpi.rst Develop (#15) 2019-03-07 16:29:06 +01:00
nuclei.rst Develop (#15) 2019-03-07 16:29:06 +01:00
perturbation.rst Develop (#15) 2019-03-07 16:29:06 +01:00
pseudo.rst Develop (#15) 2019-03-07 16:29:06 +01:00
psiref_cas.rst Develop (#15) 2019-03-07 16:29:06 +01:00
psiref_utils.rst Develop (#15) 2019-03-07 16:29:06 +01:00
scf_utils.rst Develop (#15) 2019-03-07 16:29:06 +01:00
selectors_cassd.rst Develop (#15) 2019-03-07 16:29:06 +01:00
selectors_full.rst Develop (#15) 2019-03-07 16:29:06 +01:00
selectors_utils.rst Develop (#15) 2019-03-07 16:29:06 +01:00
single_ref_method.rst Develop (#15) 2019-03-07 16:29:06 +01:00
tools.rst Develop (#15) 2019-03-07 16:29:06 +01:00
utils.rst Develop (#15) 2019-03-07 16:29:06 +01:00
zmq.rst Develop (#15) 2019-03-07 16:29:06 +01:00