mp2_gpw.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_gpw
	Calls routines to get RI integrals and calculate total energies.

Functions/Subroutines
subroutine, public	mp2_gpw::mp2_gpw_main (qs_env, mp2_env, emp2, emp2_cou, emp2_ex, emp2_s, emp2_t, mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, do_ri_sos_laplace_mp2)
	with a big bang to mp2
subroutine, public	mp2_gpw::grep_rows_in_subgroups (para_env, para_env_sub, mo_coeff, gd_array, c)
	...
subroutine, public	mp2_gpw::build_dbcsr_from_rows (para_env_sub, mo_coeff_to_build, cread, mat_munu, gd_array, eps_filter)
	Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)
subroutine, public	mp2_gpw::create_mat_munu (mat_munu, qs_env, eps_grid, blacs_env_sub, do_ri_aux_basis, do_mixed_basis, group_size_prim, do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type)
	Encapsulate the building of dbcsr_matrix mat_munu.