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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 168 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 350 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 368 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 477 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 505 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 551 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 648 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 676 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 722 of file energy_calc.F90.