mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
49e9488f62
* 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
39 lines
690 B
Plaintext
39 lines
690 B
Plaintext
_build
|
|
element_create_db
|
|
element_create_db.byte
|
|
ezfio.ml
|
|
.gitignore
|
|
Git.ml
|
|
Input_ao_one_e_ints.ml
|
|
Input_ao_two_e_erf_ints.ml
|
|
Input_ao_two_e_ints.ml
|
|
Input_auto_generated.ml
|
|
Input_becke_numerical_grid.ml
|
|
Input_champ.ml
|
|
Input_davidson.ml
|
|
Input_density_for_dft.ml
|
|
Input_determinants.ml
|
|
Input_dft_keywords.ml
|
|
Input_dressing.ml
|
|
Input_mo_one_e_ints.ml
|
|
Input_mo_two_e_erf_ints.ml
|
|
Input_mo_two_e_ints.ml
|
|
Input_nuclei.ml
|
|
Input_perturbation.ml
|
|
Input_pseudo.ml
|
|
Input_scf_utils.ml
|
|
Input_variance.ml
|
|
qp_create_ezfio
|
|
qp_create_ezfio.native
|
|
qp_edit
|
|
qp_edit.ml
|
|
qp_edit.native
|
|
qp_print_basis
|
|
qp_print_basis.native
|
|
qp_run
|
|
qp_run.native
|
|
qp_set_mo_class
|
|
qp_set_mo_class.native
|
|
qptypes_generator.byte
|
|
Qptypes.ml
|