rpa_grad Module Reference

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

Data Types
type	rpa_grad_type

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.
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.
subroutine, public	rpa_grad_copy_q (fm_mat_q, rpa_grad)
	...
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)
	...
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)
	...

Variables
integer, parameter	spla_threshold = 128*128*128*2

Detailed Description

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

History

10.2021 created [Frederick Stein]

Function/Subroutine Documentation

rpa_grad_needed_mem()

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

homo	...
virtual	...
dimen_RI	...
mem_per_rank	...
mem_per_repl	...
do_ri_sos_laplace_mp2	...

Returns

...

Definition at line 121 of file rpa_grad.F.

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rpa_grad_create()

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

rpa_grad	...
fm_mat_Q	...
fm_mat_S	...
homo	...
virtual	...
mp2_env	...
Eigenval	...
unit_nr	...
do_ri_sos_laplace_mp2	...

Definition at line 166 of file rpa_grad.F.

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rpa_grad_copy_q()

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 712 of file rpa_grad.F.

rpa_grad_matrix_operations()

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

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	...

Definition at line 736 of file rpa_grad.F.

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rpa_grad_finalize()

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

rpa_grad	...
mp2_env	...
para_env_sub	...
para_env	...
qs_env	...
gd_array	...
color_sub	...
do_ri_sos_laplace_mp2	...
homo	...
virtual	...

Definition at line 2027 of file rpa_grad.F.

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Variable Documentation

spla_threshold

integer, parameter rpa_grad::spla_threshold = 128*128*128*2

Definition at line 106 of file rpa_grad.F.