pao_potentials Module Reference

Factory routines for potentials used e.g. by pao_param_exp and pao_ml. More...

Functions/Subroutines
subroutine, public	pao_guess_initial_potential (qs_env, iatom, block_V)
	Makes an educated guess for the initial potential based on positions of neighboring atoms. More...
subroutine, public	pao_calc_gaussian (basis_set, block_V, block_D, Rab, lpot, beta, weight, min_shell, max_shell, min_l, max_l)
	Calculates potential term of the form r**lpot * Exp(-beta*r**2) One needs to call init_orbital_pointers(lpot) before calling pao_calc_gaussian(). More...

Detailed Description

Factory routines for potentials used e.g. by pao_param_exp and pao_ml.

Author

Ole Schuett

Function/Subroutine Documentation

pao_guess_initial_potential()

subroutine, public pao_potentials::pao_guess_initial_potential	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom,
		real(dp), dimension(:, :), intent(out)	block_V
	)

Makes an educated guess for the initial potential based on positions of neighboring atoms.

Parameters

qs_env	...
iatom	...
block_V	...

Definition at line 48 of file pao_potentials.F.

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pao_calc_gaussian()

subroutine, public pao_potentials::pao_calc_gaussian	(	type(gto_basis_set_type), pointer	basis_set,
		real(dp), dimension(:, :), intent(out), optional	block_V,
		real(dp), dimension(:, :, :), intent(out), optional	block_D,
		real(dp), dimension(3)	Rab,
		integer, intent(in)	lpot,
		real(dp), intent(in)	beta,
		real(dp), intent(in)	weight,
		integer, intent(in), optional	min_shell,
		integer, intent(in), optional	max_shell,
		integer, intent(in), optional	min_l,
		integer, intent(in), optional	max_l
	)

Calculates potential term of the form r**lpot * Exp(-beta*r**2) One needs to call init_orbital_pointers(lpot) before calling pao_calc_gaussian().

Parameters

basis_set	...
block_V	potential term that is returned
block_D	derivative of potential term wrt to Rab
Rab	...
lpot	polynomial prefactor, r**lpot
beta	exponent of the Gaussian
weight	...
min_shell	...
max_shell	...
min_l	...
max_l	...

Definition at line 101 of file pao_potentials.F.

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