qs_mo_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_mo_types::mo_set_type
type	qs_mo_types::mo_set_p_type

Modules
module	qs_mo_types
	Definition and initialisation of the mo data type.

Functions/Subroutines
subroutine, public	qs_mo_types::reassign_allocated_mos (mo_set_new, mo_set_old)
	reassign an already allocated mo_set
subroutine, public	qs_mo_types::duplicate_mo_set (mo_set_new, mo_set_old)
	allocate a new mo_set, and copy the old data
subroutine, public	qs_mo_types::allocate_mo_set (mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
	Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are valid). For the full initialization you need to call init_mo_set.
subroutine, public	qs_mo_types::init_mo_set (mo_set, fm_pool, fm_ref, fm_struct, name)
	initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this call.
subroutine, public	qs_mo_types::mo_set_restrict (mo_array, convert_dbcsr)
	make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
subroutine, public	qs_mo_types::deallocate_mo_set (mo_set)
	Deallocate a wavefunction data structure.
subroutine, public	qs_mo_types::get_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
	Get the components of a MO set data structure.
subroutine, public	qs_mo_types::set_mo_set (mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
	Set the components of a MO set data structure.
logical function, public	qs_mo_types::has_uniform_occupation (mo_set, first_mo, last_mo, occupation, tolerance)
	Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo] an integer occupation within a tolerance.