MOLPROCorePotential_module.f90 File Reference

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Data Types
type	molprocorepotential_module::molprocorepotential

Modules
module	molprocorepotential_module
	MOLPRO core potentials.

Functions/Subroutines
subroutine	molprocorepotential_module::parse_molpro_casscf_energies (this, filename)
	Main build routine of the hamiltonian. More...
subroutine	molprocorepotential_module::parse_molpro_input (this)
	Main build routine of the hamiltonian. More...
subroutine	molprocorepotential_module::molpro_energies (this, target_sym, target_energy)
logical function	molprocorepotential_module::search_state_energy (this, io, target_sym, number_of_energies, target_energy)
logical function	molprocorepotential_module::search_rhf_state_energy (this, io, target_sym, number_of_energies, target_energy)
logical function	molprocorepotential_module::read_state_energy (this, io, number_of_energies, target_energy)
logical function	molprocorepotential_module::search_core_energy (this, io)
logical function	molprocorepotential_module::detect_symmetry_ordering (this, io)

Variables
integer, parameter	molprocorepotential_module::max_molpro_energies = 3
character(len= *), parameter	molprocorepotential_module::molpro_energy_line = 'TOTAL ENERGIES'
character(len= *), parameter	molprocorepotential_module::molpro_nuclear = 'NUCLEAR REPULSION ENERGY'
character(len= *), parameter	molprocorepotential_module::molpro_rhf_energy_line ='HF-SCF'