libgint_wrapper.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	libgint_wrapper::libgint_set_density
interface	libgint_wrapper::libgint_get_fock_matrix

Modules
module	libgint_wrapper
	Interface to the LibGint-Library.

Functions/Subroutines
subroutine, public	libgint_wrapper::cp_libgint_init (actual_x_data)
	Sets libGint internal enviroment, must be called at least once before libGint can be used.
subroutine, public	libgint_wrapper::libgint_update_env (fac, memory_parameter, do_periodic, cell, actual_x_data, nneighbors, max_pgf, natom, kind_of, particle_set, basis_parameter)
	Initialize and update the libGint computational environment. Must be called at least once after geo_change and before libGint can be used.
subroutine, public	libgint_wrapper::libgint_coulomb4 (iatom, jatom, katom, latom, iset, jset, kset, lset, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, potential_parameter, screen1, screen2, log10_pmax, log10_eps_schwarz, pgf1, pgf2, neighbor_cells, cell, do_periodic, screened)
	Assign two-electron integrals of a quartet/shell to libGint.
subroutine, public	libgint_wrapper::libgint_update_fock_matrix (symm_fac, iatom, jatom, katom, latom, iset, jset, kset, lset, atomic_offset_ac, atomic_offset_ad, atomic_offset_bc, atomic_offset_bd, offset_ac_set, offset_ad_set, offset_bc_set, offset_bd_set, nsgfa, nsgfb, nsgfc, nsgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d)
	The previous coulomb_4 function assigned an integral between primitive gaussian. Now we assign the nsgfa(iset)*b*c*d gcc integrals form this set, along with the Pac Pad Pbc Pbd density to the Kbd Kbc Kad Kac Fock matrix.