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Octopus
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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) |
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.
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.
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.
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private |
calculates the eigenvalues of the orbitals
Definition at line 477 of file energy_calc.F90.
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private |
[out] | eigen | (:stst_end,:stdkptend) |
Definition at line 505 of file energy_calc.F90.
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.
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private |
calculates the eigenvalues of the orbitals
Definition at line 648 of file energy_calc.F90.
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private |
[out] | eigen | (:stst_end,:stdkptend) |
Definition at line 676 of file energy_calc.F90.
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.