Routines to calculate MP2 energy using GPW method. More...

Functions/Subroutines
subroutine, public	mp2_gpw_compute (Emp2, Emp2_Cou, Emp2_EX, qs_env, para_env, para_env_sub, color_sub, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, Eigenval, nmo, homo, mat_munu, sab_orb_sub, mo_coeff_o, mo_coeff_v, eps_filter, unit_nr, mp2_memory, calc_ex, blacs_env_sub, Emp2_AB)
	... More...

Detailed Description

Routines to calculate MP2 energy using GPW method.

Function/Subroutine Documentation

subroutine, public mp2_gpw_method::mp2_gpw_compute	(	real(kind=dp), intent(out)	Emp2,
		real(kind=dp), intent(out)	Emp2_Cou,
		real(kind=dp), intent(out)	Emp2_EX,
		type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		type(mp_para_env_type), pointer	para_env_sub,
		integer, intent(in)	color_sub,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(cp_fm_type), intent(in)	mo_coeff,
		real(kind=dp), dimension(:, :), intent(in)	Eigenval,
		integer, intent(in)	nmo,
		integer, dimension(:), intent(in)	homo,
		type(dbcsr_p_type), intent(inout)	mat_munu,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb_sub,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_o,
		type(dbcsr_p_type), dimension(:), intent(in)	mo_coeff_v,
		real(kind=dp), intent(in)	eps_filter,
		integer, intent(in)	unit_nr,
		real(kind=dp), intent(in)	mp2_memory,
		logical, intent(in)	calc_ex,
		type(cp_blacs_env_type), pointer	blacs_env_sub,
		real(kind=dp), intent(out), optional	Emp2_AB
	)

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Parameters

Definition at line 98 of file mp2_gpw_method.F.

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