mp2_ri_grad_util Module Reference

Routines for calculating RI-MP2 gradients. More...

Functions/Subroutines
subroutine, public	complete_gamma (mp2_env, B_ia_Q, dimen_RI, homo, virtual, para_env, para_env_sub, ngroup, my_group_L_size, my_group_L_start, my_group_L_end, my_B_size, my_B_virtual_start, gd_array, gd_B_virtual, kspin)
	complete the calculation of the Gamma matrices More...
subroutine, public	array2fm (mat2D, fm_struct, my_start_row, my_end_row, my_start_col, my_end_col, gd_row, gd_col, group_grid_2_mepos, ngroup_row, ngroup_col, fm_mat, integ_group_size, color_group, do_release_mat)
	redistribute local part of array to fm More...
subroutine, public	fm2array (mat2D, my_rows, my_start_row, my_end_row, my_cols, my_start_col, my_end_col, group_grid_2_mepos, mepos_2_grid_group, ngroup_row, ngroup_col, fm_mat)
	redistribute fm to local part of array More...
subroutine, public	create_dbcsr_gamma (Gamma_2D, homo, virtual, dimen_ia, para_env_sub, my_ia_start, my_ia_end, my_group_L_size, gd_ia, dbcsr_Gamma, mo_coeff_o)
	redistribute 2D representation of 3d tensor to a set of dbcsr matrices More...
subroutine, public	prepare_redistribution (para_env, para_env_sub, ngroup, group_grid_2_mepos, mepos_2_grid_group, pos_info)
	prepare array for redistribution More...

Detailed Description

Routines for calculating RI-MP2 gradients.

History

10.2013 created [Mauro Del Ben]

Function/Subroutine Documentation

complete_gamma()

subroutine, public mp2_ri_grad_util::complete_gamma	(	type(mp2_type)	mp2_env,
		real(kind=dp), dimension(:, :, :), intent(inout), allocatable	B_ia_Q,
		integer, intent(in)	dimen_RI,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		integer, intent(in)	ngroup,
		integer, intent(in)	my_group_L_size,
		integer, intent(in)	my_group_L_start,
		integer, intent(in)	my_group_L_end,
		integer, intent(in)	my_B_size,
		integer, intent(in)	my_B_virtual_start,
		type(group_dist_d1_type), intent(in)	gd_array,
		type(group_dist_d1_type), intent(in)	gd_B_virtual,
		integer, intent(in)	kspin
	)

complete the calculation of the Gamma matrices

Parameters

mp2_env	...
B_ia_Q	...
dimen_RI	...
homo	...
virtual	...
para_env	...
para_env_sub	...
ngroup	...
my_group_L_size	...
my_group_L_start	...
my_group_L_end	...
my_B_size	...
my_B_virtual_start	...
gd_array	...
gd_B_virtual	...
kspin	...

Author

Mauro Del Ben

Definition at line 81 of file mp2_ri_grad_util.F.

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array2fm()

subroutine, public mp2_ri_grad_util::array2fm	(	real(kind=dp), dimension(:, :), intent(inout), allocatable	mat2D,
		type(cp_fm_struct_type), pointer	fm_struct,
		integer, intent(in)	my_start_row,
		integer, intent(in)	my_end_row,
		integer, intent(in)	my_start_col,
		integer, intent(in)	my_end_col,
		type(group_dist_d1_type), intent(in)	gd_row,
		type(group_dist_d1_type), intent(in)	gd_col,
		integer, dimension(:, :), intent(in), allocatable	group_grid_2_mepos,
		integer, intent(in)	ngroup_row,
		integer, intent(in)	ngroup_col,
		type(cp_fm_type), intent(out)	fm_mat,
		integer, intent(in), optional	integ_group_size,
		integer, intent(in), optional	color_group,
		logical, intent(in), optional	do_release_mat
	)

redistribute local part of array to fm

Parameters

mat2D	...
fm_struct	...
my_start_row	...
my_end_row	...
my_start_col	...
my_end_col	...
gd_row	...
gd_col	...
group_grid_2_mepos	...
ngroup_row	...
ngroup_col	...
fm_mat	...
integ_group_size	...
color_group	...
do_release_mat	whether to release the array (default: yes)

Definition at line 490 of file mp2_ri_grad_util.F.

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fm2array()

subroutine, public mp2_ri_grad_util::fm2array	(	real(kind=dp), dimension(:, :), intent(out), allocatable	mat2D,
		integer, intent(in)	my_rows,
		integer, intent(in)	my_start_row,
		integer, intent(in)	my_end_row,
		integer, intent(in)	my_cols,
		integer, intent(in)	my_start_col,
		integer, intent(in)	my_end_col,
		integer, dimension(:, :), intent(in), allocatable	group_grid_2_mepos,
		integer, dimension(:, :), intent(in), allocatable	mepos_2_grid_group,
		integer, intent(in)	ngroup_row,
		integer, intent(in)	ngroup_col,
		type(cp_fm_type), intent(inout)	fm_mat
	)

redistribute fm to local part of array

Parameters

mat2D	...
my_rows	...
my_start_row	...
my_end_row	...
my_cols	...
my_start_col	...
my_end_col	...
group_grid_2_mepos	...
mepos_2_grid_group	...
ngroup_row	...
ngroup_col	...
fm_mat	...

Definition at line 897 of file mp2_ri_grad_util.F.

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create_dbcsr_gamma()

subroutine, public mp2_ri_grad_util::create_dbcsr_gamma	(	real(kind=dp), dimension(:, :), allocatable	Gamma_2D,
		integer, intent(in)	homo,
		integer, intent(in)	virtual,
		integer, intent(in)	dimen_ia,
		type(mp_para_env_type), intent(in), pointer	para_env_sub,
		integer, intent(in)	my_ia_start,
		integer, intent(in)	my_ia_end,
		integer, intent(in)	my_group_L_size,
		type(group_dist_d1_type), intent(in)	gd_ia,
		type(dbcsr_p_type), dimension(:), intent(inout)	dbcsr_Gamma,
		type(dbcsr_type), intent(inout)	mo_coeff_o
	)

redistribute 2D representation of 3d tensor to a set of dbcsr matrices

Parameters

Gamma_2D	...
homo	...
virtual	...
dimen_ia	...
para_env_sub	...
my_ia_start	...
my_ia_end	...
my_group_L_size	...
gd_ia	...
dbcsr_Gamma	...
mo_coeff_o	...

Definition at line 1251 of file mp2_ri_grad_util.F.

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prepare_redistribution()

subroutine, public mp2_ri_grad_util::prepare_redistribution	(	type(mp_para_env_type), intent(in)	para_env,
		type(mp_para_env_type), intent(in)	para_env_sub,
		integer, intent(in)	ngroup,
		integer, dimension(:, :), intent(out), allocatable	group_grid_2_mepos,
		integer, dimension(:, :), intent(out), allocatable	mepos_2_grid_group,
		integer, dimension(:), intent(out), optional, allocatable	pos_info
	)

prepare array for redistribution

Parameters

para_env	...
para_env_sub	...
ngroup	...
group_grid_2_mepos	...
mepos_2_grid_group	...
pos_info	...

Definition at line 1587 of file mp2_ri_grad_util.F.

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