external_potential_types::get_potential Interface Reference

List of all members.

Private Member Functions
subroutine	get_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf)
	Get attributes of an all-electron potential data set.
subroutine	get_fist_potential (potential, name, apol, cpol, mm_radius, qeff, qmmm_corr_radius, qmmm_radius)
	Get attributes of an effective point charge and inducible dipole potential.
subroutine	get_gth_potential (potential, name, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, ppl_present, ppnl_present, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, hprj_ppnl, lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc)
	Get attributes of a GTH potential data set.

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Detailed Description

Definition at line 191 of file external_potential_types.f90.

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Member Function Documentation

subroutine external_potential_types::get_potential::get_all_potential	(	TYPE(all_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	alpha_core_charge,
		REAL(KIND=dp),intent(out),optional	ccore_charge,
		REAL(KIND=dp),intent(out),optional	core_charge_radius,
		INTEGER,intent(out),optional	z,
		REAL(KIND=dp),intent(out),optional	zeff,
		REAL(KIND=dp),intent(out),optional	zeff_correction,
		INTEGER,dimension(:),optional,pointer	elec_conf
	)		[private]

Get attributes of an all-electron potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 473 of file external_potential_types.f90.

subroutine external_potential_types::get_potential::get_fist_potential	(	TYPE(fist_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	apol,
		REAL(KIND=dp),intent(out),optional	cpol,
		REAL(KIND=dp),intent(out),optional	mm_radius,
		REAL(KIND=dp),intent(out),optional	qeff,
		REAL(KIND=dp),intent(out),optional	qmmm_corr_radius,
		REAL(KIND=dp),intent(out),optional	qmmm_radius
	)		[private]

Get attributes of an effective point charge and inducible dipole potential.

Author:

Toon.Verstraelen@UGent.be

Date:

05.03-2010

Definition at line 517 of file external_potential_types.f90.

subroutine external_potential_types::get_potential::get_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	alpha_core_charge,
		REAL(KIND=dp),intent(out),optional	alpha_ppl,
		REAL(KIND=dp),intent(out),optional	ccore_charge,
		REAL(KIND=dp),intent(out),optional	cerf_ppl,
		REAL(KIND=dp),intent(out),optional	core_charge_radius,
		REAL(KIND=dp),intent(out),optional	ppl_radius,
		REAL(KIND=dp),intent(out),optional	ppnl_radius,
		INTEGER,intent(out),optional	lppnl,
		INTEGER,intent(out),optional	lprj_ppnl_max,
		INTEGER,intent(out),optional	nexp_ppl,
		INTEGER,intent(out),optional	nppnl,
		INTEGER,intent(out),optional	nprj_ppnl_max,
		INTEGER,intent(out),optional	z,
		REAL(KIND=dp),intent(out),optional	zeff,
		REAL(KIND=dp),intent(out),optional	zeff_correction,
		LOGICAL,intent(out),optional	ppl_present,
		LOGICAL,intent(out),optional	ppnl_present,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_ppnl,
		REAL(KIND=dp),dimension(:),optional,pointer	cexp_ppl,
		INTEGER,dimension(:),optional,pointer	elec_conf,
		INTEGER,dimension(:),optional,pointer	nprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	vprj_ppnl,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	hprj_ppnl,
		LOGICAL,intent(out),optional	lpot_present,
		INTEGER,intent(out),optional	nexp_lpot,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_lpot,
		INTEGER,dimension(:),optional,pointer	nct_lpot,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_lpot,
		LOGICAL,intent(out),optional	lsd_present,
		INTEGER,intent(out),optional	nexp_lsd,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_lsd,
		INTEGER,dimension(:),optional,pointer	nct_lsd,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_lsd,
		LOGICAL,intent(out),optional	nlcc_present,
		INTEGER,intent(out),optional	nexp_nlcc,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_nlcc,
		INTEGER,dimension(:),optional,pointer	nct_nlcc,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_nlcc
	)		[private]

Get attributes of a GTH potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 553 of file external_potential_types.f90.

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The documentation for this interface was generated from the following file:

• external_potential_types.f90