MOLPRO core potentials. More...

Functions/Subroutines
subroutine	parse_molpro_casscf_energies (this, filename)
	Main build routine of the hamiltonian. More...

subroutine	parse_molpro_input (this)
	Main build routine of the hamiltonian. More...

subroutine	molpro_energies (this, target_sym, target_energy)

logical function	search_state_energy (this, io, target_sym, number_of_energies, target_energy)

logical function	search_rhf_state_energy (this, io, target_sym, number_of_energies, target_energy)

logical function	read_state_energy (this, io, number_of_energies, target_energy)

logical function	search_core_energy (this, io)

logical function	detect_symmetry_ordering (this, io)

Variables
integer, parameter	max_molpro_energies = 3

character(len= *), parameter	molpro_energy_line = 'TOTAL ENERGIES'

character(len= *), parameter	molpro_nuclear = 'NUCLEAR REPULSION ENERGY'

character(len= *), parameter	molpro_rhf_energy_line ='HF-SCF'

Detailed Description

MOLPRO core potentials.

Based on BaseCorePotential.

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

Function/Subroutine Documentation

logical function molprocorepotential_module::detect_symmetry_ordering	(	class(molprocorepotential)	this,
		integer, intent(in)	io
	)

subroutine molprocorepotential_module::molpro_energies	(	class(molprocorepotential)	this,
		integer, intent(in)	target_sym,
		real(wp), dimension(:)	target_energy
	)

subroutine molprocorepotential_module::parse_molpro_casscf_energies	(	class(molprocorepotential)	this,
		character(len=*)	filename
	)

Main build routine of the hamiltonian.

All build must be done within this routine in order to be used by MPI-SCATCI.

Parameters

[in,out]	this	Vector object to update.
[out]	filename	Path to file with molpro output.

subroutine molprocorepotential_module::parse_molpro_input ( class(molprocorepotential) this )

Main build routine of the hamiltonian.

All build must be done within this routine in order to be used by MPI-SCATCI.

logical function molprocorepotential_module::read_state_energy	(	class(molprocorepotential)	this,
		integer, intent(in)	io,
		integer, intent(in)	number_of_energies,
		real(wp), dimension(:), intent(out)	target_energy
	)

logical function molprocorepotential_module::search_core_energy	(	class(molprocorepotential)	this,
		integer, intent(in)	io
	)

logical function molprocorepotential_module::search_rhf_state_energy	(	class(molprocorepotential)	this,
		integer, intent(in)	io,
		integer, intent(in)	target_sym,
		integer, intent(in)	number_of_energies,
		real(wp), dimension(:), intent(out)	target_energy
	)

logical function molprocorepotential_module::search_state_energy	(	class(molprocorepotential)	this,
		integer, intent(in)	io,
		integer, intent(in)	target_sym,
		integer, intent(in)	number_of_energies,
		real(wp), dimension(:), intent(out)	target_energy
	)