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qp2/src/becke_numerical_grid/EZFIO.cfg

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Initial commit
2019-01-25 11:39:31 +01:00
[grid_type_sgn]
type: integer
doc: Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
interface: ezfio,provider,ocaml
default: 2
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
[n_points_final_grid]
type: integer
doc: Total number of grid points
interface: ezfio
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
[thresh_grid]
type: double precision
doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml
default: 1.e-20
added the possibility to use no_vvvv integrals from EZFIO
2020-05-11 16:04:16 +02:00
[my_grid_becke]
type: logical
doc: if True, the number of angular and radial grid points are read from EZFIO
interface: ezfio,provider,ocaml
default: False
[my_n_pt_r_grid]
type: integer
doc: Number of radial grid points given from input
interface: ezfio,provider,ocaml
default: 300
[my_n_pt_a_grid]
type: integer
doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
interface: ezfio,provider,ocaml
default: 1202
added additional grid
2021-05-19 15:23:06 +02:00
[extra_grid_type_sgn]
type: integer
doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
interface: ezfio,provider,ocaml
added extra becke grid
2021-05-19 16:12:41 +02:00
default: 0
added additional grid
2021-05-19 15:23:06 +02:00
[thresh_extra_grid]
type: double precision
doc: threshold on the weight of a given extra_grid point
interface: ezfio,provider,ocaml
default: 1.e-20
[my_extra_grid_becke]
type: logical
doc: if True, the number of angular and radial extra_grid points are read from EZFIO
interface: ezfio,provider,ocaml
default: False
[my_n_pt_r_extra_grid]
type: integer
doc: Number of radial extra_grid points given from input
interface: ezfio,provider,ocaml
default: 300
[my_n_pt_a_extra_grid]
type: integer
doc: Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
interface: ezfio,provider,ocaml
default: 1202
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