configurations.f90 File Reference

Data Types
type	configurations::configuration
	Derived type describing configuration as a single Slater determinant, which is a set of occupied spin-orbitals. More...

Modules
module	configurations
	the module to work with configurations taken as Slater determinants of spin-orbitals.

Functions/Subroutines
subroutine	configurations::conf_list_to_array (conf)
	Function to transform list of spin-orbitals in a configuration to array. More...
subroutine	configurations::conf_array_to_list (conf)
	Function to transform array of spin-orbitals in a configuration to list. More...
subroutine	configurations::find_differing_so_conf (conf1, conf2, numdiff, ar1, ar2)
	Finds differing spin-orbitals for two configurations. If the number of differing orbitals exceeds 2, then the function will return "numdiff=3" and immediately exit, since for such configurations CI matrix element always vanishes. More...
integer function	configurations::configuration_total_multiplicity (conf)
	Function calculating total multiplicity (2*S+1) of the given configuration. More...
subroutine	configurations::gettypeofconfiguration (conf, typeOf)
	Auxiliary function required for EHCF method applied to df-elements. Defines a type of configuration - if it consists from d-, f- or both df-orbitals. More...
subroutine	configurations::generate_all_configurations (numberOfElectrons, basis, configurations)
	Function to generate all configurations for the given number of electrons and given basis set. More...
recursive subroutine	configurations::writespinorbitalstoconfigurations (spinOrbits, configurations, array, n, k)
	Auxiliary function for "generate_all_configurations". More...
subroutine	configurations::getexpansioncoefficients (conf, coefficients)
subroutine	configurations::deallocate_configuration (pConfiguration)
	Deallocates a configuration: dissolves the spinOrbitals list, doesn't touch any of the values. More...