Calls routines to get RI integrals and calculate total energies. More...

Functions/Subroutines
subroutine, public	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 More...

subroutine, public	grep_rows_in_subgroups (para_env, para_env_sub, mo_coeff, gd_array, C)
	... More...

subroutine, public	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) More...

subroutine, public	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. More...

Detailed Description

Calls routines to get RI integrals and calculate total energies.

History: 10.2011 created [Joost VandeVondele and Mauro Del Ben] 07.2019 split from mp2_gpw.F [Frederick Stein]

Function/Subroutine Documentation

subroutine, public mp2_gpw::mp2_gpw_main	(	type(qs_environment_type), pointer	qs_env,
		type(mp2_type)	mp2_env,
		real(kind=dp), intent(out)	Emp2,
		real(kind=dp), intent(out)	Emp2_Cou,
		real(kind=dp), intent(out)	Emp2_EX,
		real(kind=dp), intent(out)	Emp2_S,
		real(kind=dp), intent(out)	Emp2_T,
		type(mo_set_type), dimension(:), intent(in)	mos_mp2,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	unit_nr,
		logical, intent(in)	calc_forces,
		logical, intent(in)	calc_ex,
		logical, intent(in), optional	do_ri_mp2,
		logical, intent(in), optional	do_ri_rpa,
		logical, intent(in), optional	do_ri_sos_laplace_mp2
	)

with a big bang to mp2

Parameters

Definition at line 127 of file mp2_gpw.F.

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subroutine, public mp2_gpw::grep_rows_in_subgroups	(	type(mp_para_env_type), intent(in)	para_env,
		type(mp_para_env_type), intent(in)	para_env_sub,
		type(cp_fm_type), intent(in)	mo_coeff,
		type(group_dist_d1_type), intent(out)	gd_array,
		real(kind=dp), dimension(:, :), intent(out), allocatable	C
	)

...

Parameters

Definition at line 720 of file mp2_gpw.F.

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subroutine, public mp2_gpw::build_dbcsr_from_rows	(	type(mp_para_env_type), intent(in)	para_env_sub,
		type(dbcsr_type)	mo_coeff_to_build,
		real(kind=dp), dimension(:, :), intent(in)	Cread,
		type(dbcsr_type), intent(inout)	mat_munu,
		type(group_dist_d1_type), intent(in)	gd_array,
		real(kind=dp), intent(in)	eps_filter
	)

Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all)

Parameters

Definition at line 847 of file mp2_gpw.F.

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subroutine, public mp2_gpw::create_mat_munu	(	type(dbcsr_p_type), intent(out)	mat_munu,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp)	eps_grid,
		type(cp_blacs_env_type), pointer	blacs_env_sub,
		logical, intent(in), optional	do_ri_aux_basis,
		logical, intent(in), optional	do_mixed_basis,
		integer, intent(in), optional	group_size_prim,
		logical, intent(in), optional	do_alloc_blocks_from_nbl,
		logical, intent(in), optional	do_kpoints,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb_sub,
		character, optional	dbcsr_sym_type
	)

Encapsulate the building of dbcsr_matrix mat_munu.

Parameters

Definition at line 949 of file mp2_gpw.F.

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