energy_calc_oct_m Module Reference

Functions/Subroutines
subroutine, public	energy_calc_total (namespace, space, hm, gr, st, ext_partners, iunit, full)
	This subroutine calculates the total energy of the system. Basically, it adds up the KS eigenvalues, and then it subtracts whatever double counts exist (see TDDFT theory for details). More...
subroutine, public	energy_calc_eigenvalues (namespace, hm, der, st)
subroutine, public	energy_calc_virial_ex (der, vxc, st, ex)
subroutine	dcalculate_eigenvalues (namespace, hm, der, st)
	calculates the eigenvalues of the orbitals More...
subroutine	dcalculate_expectation_values (namespace, hm, der, st, eigen, terms)
real(real64) function, public	denergy_calc_electronic (namespace, hm, der, st, terms)
subroutine	zcalculate_eigenvalues (namespace, hm, der, st)
	calculates the eigenvalues of the orbitals More...
subroutine	zcalculate_expectation_values (namespace, hm, der, st, eigen, terms)
real(real64) function, public	zenergy_calc_electronic (namespace, hm, der, st, terms)

Function/Subroutine Documentation

energy_calc_total()

subroutine, public energy_calc_oct_m::energy_calc_total	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout)	st,
		type(partner_list_t), intent(in)	ext_partners,
		integer, intent(in), optional	iunit,
		logical, intent(in), optional	full
	)

This subroutine calculates the total energy of the system. Basically, it adds up the KS eigenvalues, and then it subtracts whatever double counts exist (see TDDFT theory for details).

Definition at line 166 of file energy_calc.F90.

energy_calc_eigenvalues()

subroutine, public energy_calc_oct_m::energy_calc_eigenvalues	(	type(namespace_t), intent(in)	namespace,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(derivatives_t), intent(in)	der,
		type(states_elec_t), intent(inout)	st
	)

Definition at line 345 of file energy_calc.F90.

energy_calc_virial_ex()

subroutine, public energy_calc_oct_m::energy_calc_virial_ex	(	type(derivatives_t), intent(in)	der,
		real(real64), dimension(:,:), intent(in)	vxc,
		type(states_elec_t), intent(in)	st,
		real(real64), intent(out)	ex
	)

Definition at line 363 of file energy_calc.F90.

dcalculate_eigenvalues()

subroutine energy_calc_oct_m::dcalculate_eigenvalues ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st  )

private

calculates the eigenvalues of the orbitals

Definition at line 472 of file energy_calc.F90.

dcalculate_expectation_values()

subroutine energy_calc_oct_m::dcalculate_expectation_values ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st, real(real64), dimension(st%st_start:st%st_end, st%d%kpt%start:st%d%kpt%end), intent(out)  eigen, integer, intent(in), optional  terms  )

private

Parameters

[out]

eigen

(:stst_end,:stdkptend)

Definition at line 500 of file energy_calc.F90.

denergy_calc_electronic()

real(real64) function, public energy_calc_oct_m::denergy_calc_electronic	(	type(namespace_t), intent(in)	namespace,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(derivatives_t), intent(in)	der,
		type(states_elec_t), intent(inout)	st,
		integer, intent(in)	terms
	)

Definition at line 546 of file energy_calc.F90.

zcalculate_eigenvalues()

subroutine energy_calc_oct_m::zcalculate_eigenvalues ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st  )

private

calculates the eigenvalues of the orbitals

Definition at line 643 of file energy_calc.F90.

zcalculate_expectation_values()

subroutine energy_calc_oct_m::zcalculate_expectation_values ( type(namespace_t), intent(in)  namespace, type(hamiltonian_elec_t), intent(in)  hm, type(derivatives_t), intent(in)  der, type(states_elec_t), intent(inout)  st, complex(real64), dimension(st%st_start:st%st_end, st%d%kpt%start:st%d%kpt%end), intent(out)  eigen, integer, intent(in), optional  terms  )

private

Parameters

[out]

eigen

(:stst_end,:stdkptend)

Definition at line 671 of file energy_calc.F90.

zenergy_calc_electronic()

real(real64) function, public energy_calc_oct_m::zenergy_calc_electronic	(	type(namespace_t), intent(in)	namespace,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(derivatives_t), intent(in)	der,
		type(states_elec_t), intent(inout)	st,
		integer, intent(in)	terms
	)

Definition at line 717 of file energy_calc.F90.