Routines to calculate RI-RPA and SOS-MP2 gradients. More...

Functions/Subroutines
pure subroutine, public	rpa_grad_needed_mem (homo, virtual, dimen_RI, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
	Calculates the necessary minimum memory for the Gradient code ion MiB. More...

subroutine, public	rpa_grad_create (rpa_grad, fm_mat_Q, fm_mat_S, homo, virtual, mp2_env, Eigenval, unit_nr, do_ri_sos_laplace_mp2)
	Creates the arrays of a rpa_grad_type. More...

subroutine, public	rpa_grad_copy_q (fm_mat_Q, rpa_grad)
	... More...

subroutine, public	rpa_grad_matrix_operations (mp2_env, rpa_grad, do_ri_sos_laplace_mp2, fm_mat_Q, fm_mat_Q_gemm, dgemm_counter, fm_mat_S, omega, homo, virtual, Eigenval, weight, unit_nr)
	... More...

subroutine, public	rpa_grad_finalize (rpa_grad, mp2_env, para_env_sub, para_env, qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, homo, virtual)
	... More...

Detailed Description

Routines to calculate RI-RPA and SOS-MP2 gradients.

Function/Subroutine Documentation

pure subroutine, public rpa_grad::rpa_grad_needed_mem	(	integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual,
		integer, intent(in)	dimen_RI,
		real(kind=dp), intent(inout)	mem_per_rank,
		real(kind=dp), intent(inout)	mem_per_repl,
		logical, intent(in)	do_ri_sos_laplace_mp2
	)

Calculates the necessary minimum memory for the Gradient code ion MiB.

Parameters

Definition at line 123 of file rpa_grad.F.

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subroutine, public rpa_grad::rpa_grad_create	(	type(rpa_grad_type), intent(out)	rpa_grad,
		type(cp_fm_type), intent(in)	fm_mat_Q,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_S,
		integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual,
		type(mp2_type), intent(inout)	mp2_env,
		real(kind=dp), dimension(:, :), intent(in)	Eigenval,
		integer, intent(in)	unit_nr,
		logical, intent(in)	do_ri_sos_laplace_mp2
	)

Creates the arrays of a rpa_grad_type.

Parameters

Definition at line 168 of file rpa_grad.F.

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subroutine, public rpa_grad::rpa_grad_copy_q	(	type(cp_fm_type), intent(in)	fm_mat_Q,
		type(rpa_grad_type), intent(inout)	rpa_grad
	)

...

Parameters

fm_mat_Q	...
rpa_grad	...

Definition at line 720 of file rpa_grad.F.

subroutine, public rpa_grad::rpa_grad_matrix_operations	(	type(mp2_type), intent(inout)	mp2_env,
		type(rpa_grad_type), intent(inout)	rpa_grad,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_Q,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_Q_gemm,
		type(dgemm_counter_type), intent(inout)	dgemm_counter,
		type(cp_fm_type), dimension(:), intent(in)	fm_mat_S,
		real(kind=dp), intent(in)	omega,
		integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual,
		real(kind=dp), dimension(:, :), intent(in)	Eigenval,
		real(kind=dp), intent(in)	weight,
		integer, intent(in)	unit_nr
	)

...

Parameters

Definition at line 744 of file rpa_grad.F.

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subroutine, public rpa_grad::rpa_grad_finalize	(	type(rpa_grad_type), intent(inout)	rpa_grad,
		type(mp2_type), intent(inout)	mp2_env,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(group_dist_d1_type)	gd_array,
		integer, intent(in)	color_sub,
		logical, intent(in)	do_ri_sos_laplace_mp2,
		integer, dimension(:), intent(in)	homo,
		integer, dimension(:), intent(in)	virtual
	)

...

Parameters

Definition at line 2040 of file rpa_grad.F.

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