basecorepotential_module Module Reference

Base type for core potentials. More...

Data Types
type	basecorepotential
interface	generic_ecp
	Main build routine of the hamiltonian. More...
interface	generic_energy
interface	generic_input
	Main build routine of the hamiltonian. More...

Functions/Subroutines
subroutine	construct_core (this, num_target_sym, num_target_per_symmetries, spatial_symmetry, spin_symmetry)
subroutine	modify_ecp_diagonal (this, value)
subroutine	modify_ecp_diagonal_l2 (this, value)

Detailed Description

Base type for core potentials.

Authors

A Al-Refaie

Date

2017

Used by specialized core potential types, eg. MOLPROCorePotential.

Note

16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

construct_core()

subroutine basecorepotential_module::construct_core	(	class(basecorepotential)	this,
		integer, intent(in)	num_target_sym,
		integer, dimension(num_target_sym), intent(in)	num_target_per_symmetries,
		integer, dimension(num_target_sym), intent(in)	spatial_symmetry,
		integer, dimension(num_target_sym), intent(in)	spin_symmetry
	)

Definition at line 97 of file BaseCorePotential_module.f90.

modify_ecp_diagonal()

subroutine basecorepotential_module::modify_ecp_diagonal	(	class(basecorepotential), intent(in)	this,
		real(wp), intent(inout)	value
	)

Definition at line 121 of file BaseCorePotential_module.f90.

modify_ecp_diagonal_l2()

subroutine basecorepotential_module::modify_ecp_diagonal_l2	(	class(basecorepotential), intent(in)	this,
		real(wp), intent(inout)	value
	)

Definition at line 130 of file BaseCorePotential_module.f90.