mp2_eri.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_eri
	Interface to direct methods for electron repulsion integrals for MP2.

Functions/Subroutines
subroutine, public	mp2_eri::mp2_eri_2c_integrate (param, potential_parameter, para_env, qs_env, basis_type_a, basis_type_b, hab, first_b, last_b, eri_method, pab, force_a, force_b, hdab, hadb, reflection_z_a, reflection_z_b, do_reflection_a, do_reflection_b)
	high-level integration routine for 2c integrals over CP2K basis sets. Contiguous column-wise distribution and parallelization over pairs of sets. More...
subroutine, public	mp2_eri::integrate_set_2c (param, potential_parameter, la_min, la_max, lb_min, lb_max, npgfa, npgfb, zeta, zetb, ra, rb, hab, n_hab_a, n_hab_b, offset_hab_a, offset_hab_b, offset_set_a, offset_set_b, sphi_a, sphi_b, sgfa, sgfb, nsgfa, nsgfb, eri_method, pab, force_a, force_b, hdab, hadb, G_count, R_count, do_reflection_a, do_reflection_b)
	Integrate set pair and contract with sphi matrix. More...
subroutine, public	mp2_eri::mp2_eri_3c_integrate (param, potential_parameter, para_env, qs_env, first_c, last_c, mat_ab, basis_type_a, basis_type_b, basis_type_c, sab_nl, eri_method, pabc, force_a, force_b, force_c, mat_dabc, mat_adbc, mat_abdc)
	high-level integration routine for 3c integrals (ab|c) over CP2K basis sets. For each local function of c, (ab|c) is written to a DBCSR matrix mat_ab. More...
pure subroutine, public	mp2_eri::mp2_eri_allocate_forces (force, natom_of_kind)
	... More...
pure subroutine, public	mp2_eri::mp2_eri_deallocate_forces (force)
	... More...
integer function, public	mp2_eri::convert_potential_type (potential_type)