eri_mme_types Module Reference

Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals. More...

Data Types
type	eri_mme_param

Functions/Subroutines
subroutine, public	eri_mme_init (param, n_minimax, cutoff, do_calib_cutoff, do_error_est, cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, sum_precision, debug, debug_delta, debug_nsum, unit_nr, print_calib)
	...
subroutine, public	eri_mme_set_params (param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, potential, pot_par)
	Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested.
subroutine, public	eri_mme_set_potential (param, potential, pot_par)
	...
subroutine, public	get_minimax_from_cutoff (grids, cutoff, n_minimax, minimax_aw, grid_no)
	...
subroutine, public	eri_mme_print_grid_info (grid, grid_no, unit_nr)
	...
subroutine, public	eri_mme_release (param)
	...

Variables
integer, parameter, public	n_minimax_max = 53

Detailed Description

Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.

History

2015 09 created

Author

Patrick Seewald

Function/Subroutine Documentation

eri_mme_init()

subroutine, public eri_mme_types::eri_mme_init	(	type(eri_mme_param), intent(out)	param,
		integer, intent(in)	n_minimax,
		real(kind=dp), intent(in)	cutoff,
		logical, intent(in)	do_calib_cutoff,
		logical, intent(in)	do_error_est,
		real(kind=dp), intent(in)	cutoff_min,
		real(kind=dp), intent(in)	cutoff_max,
		real(kind=dp), intent(in)	cutoff_eps,
		real(kind=dp), intent(in)	cutoff_delta,
		real(kind=dp), intent(in)	sum_precision,
		logical, intent(in)	debug,
		real(kind=dp), intent(in)	debug_delta,
		integer, intent(in)	debug_nsum,
		integer, intent(in)	unit_nr,
		logical, intent(in)	print_calib
	)

...

Parameters

param	...
n_minimax	...
cutoff	...
do_calib_cutoff	...
do_error_est	...
cutoff_min	...
cutoff_max	...
cutoff_eps	...
cutoff_delta	...
sum_precision	...
debug	...
debug_delta	...
debug_nsum	...
unit_nr	...
print_calib	...

Definition at line 113 of file eri_mme_types.F.

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eri_mme_set_params()

subroutine, public eri_mme_types::eri_mme_set_params	(	type(eri_mme_param), intent(inout)	param,
		real(kind=dp), dimension(3, 3), intent(in)	hmat,
		logical, intent(in)	is_ortho,
		real(kind=dp), intent(in)	zet_min,
		real(kind=dp), intent(in)	zet_max,
		integer, intent(in)	l_max_zet,
		integer, intent(in)	l_max,
		type(mp_para_env_type), intent(in), optional	para_env,
		integer, intent(in), optional	potential,
		real(kind=dp), intent(in), optional	pot_par
	)

Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested.

Parameters

param	...
hmat	...
is_ortho	...
zet_min	Exponent used to estimate error of minimax approximation.
zet_max	Exponent used to estimate error of finite cutoff.
l_max_zet	Total ang. mom. quantum numbers l to be combined with exponents in zet_max.
l_max	Maximum total angular momentum quantum number
para_env	...
potential	potential to use. Accepts the following values: 1: coulomb potential V(r)=1/r 2: yukawa potential V(r)=e(-a*r)/r 3: long-range coulomb erf(a*r)/r
pot_par	potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r

Definition at line 173 of file eri_mme_types.F.

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eri_mme_set_potential()

subroutine, public eri_mme_types::eri_mme_set_potential	(	type(eri_mme_param), intent(inout)	param,
		integer, intent(in), optional	potential,
		real(kind=dp), intent(in), optional	pot_par
	)

...

Parameters

param	...
potential	potential to use. Accepts the following values: 1: coulomb potential V(r)=1/r 2: yukawa potential V(r)=e(-a*r)/r 3: long-range coulomb erf(a*r)/r
pot_par	potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r

Definition at line 261 of file eri_mme_types.F.

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get_minimax_from_cutoff()

subroutine, public eri_mme_types::get_minimax_from_cutoff	(	type(minimax_grid), dimension(:), intent(in)	grids,
		real(kind=dp), intent(in)	cutoff,
		integer, intent(out)	n_minimax,
		real(kind=dp), dimension(:), intent(out), pointer	minimax_aw,
		integer, intent(out)	grid_no
	)

...

Parameters

grids	...
cutoff	...
n_minimax	...
minimax_aw	...
grid_no	...

Definition at line 420 of file eri_mme_types.F.

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eri_mme_print_grid_info()

subroutine, public eri_mme_types::eri_mme_print_grid_info	(	type(minimax_grid), intent(in)	grid,
		integer, intent(in)	grid_no,
		integer, intent(in)	unit_nr
	)

...

Parameters

grid	...
grid_no	...
unit_nr	...

Definition at line 452 of file eri_mme_types.F.

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eri_mme_release()

subroutine, public eri_mme_types::eri_mme_release

(

type(eri_mme_param), intent(inout)

param

)

...

Parameters

param

...

Definition at line 470 of file eri_mme_types.F.

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Variable Documentation

n_minimax_max

integer, parameter, public eri_mme_types::n_minimax_max = 53

Definition at line 42 of file eri_mme_types.F.