qp2/src/dummy/NEED

ao_basis
ao_one_e_ints
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
becke_numerical_grid
bitmask
cipsi
cis
cisd
davidson
davidson_dressed
davidson_undressed
density_for_dft
determinants
dft_keywords
dft_utils_in_r
dft_utils_func
dressing
electrons
ezfio_files
fci
functionals
generators_cas
generators_full
hartree_fock
iterations
kohn_sham
kohn_sham_rs
mo_basis
mo_guess
mo_one_e_ints
mo_two_e_erf_ints
mo_two_e_ints
mpi
nuclei
perturbation
pseudo
psiref_cas
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils
single_ref_method
tools
utils
zmq
Initial commit 2019-01-25 11:39:31 +01:00			`ao_basis`
			`ao_one_e_ints`
			`ao_two_e_erf_ints`
			`ao_two_e_ints`
			`aux_quantities`
			`becke_numerical_grid`
			`bitmask`
			`cipsi`
			`cis`
			`cisd`
			`davidson`
			`davidson_dressed`
			`davidson_undressed`
			`density_for_dft`
			`determinants`
			`dft_keywords`
			`dft_utils_in_r`
beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00			`dft_utils_func`
Initial commit 2019-01-25 11:39:31 +01:00			`dressing`
			`electrons`
			`ezfio_files`
			`fci`
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			`functionals`
Initial commit 2019-01-25 11:39:31 +01:00			`generators_cas`
			`generators_full`
			`hartree_fock`
			`iterations`
			`kohn_sham`
			`kohn_sham_rs`
			`mo_basis`
			`mo_guess`
			`mo_one_e_ints`
			`mo_two_e_erf_ints`
			`mo_two_e_ints`
			`mpi`
			`nuclei`
			`perturbation`
			`pseudo`
			`psiref_cas`
			`psiref_utils`
			`scf_utils`
			`selectors_cassd`
			`selectors_full`
			`selectors_utils`
			`single_ref_method`
			`tools`
			`utils`
			`zmq`