energy_calc.F90 File Reference

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Modules
module	energy_calc_oct_m

Functions/Subroutines
subroutine, public	energy_calc_oct_m::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_oct_m::energy_calc_eigenvalues (namespace, hm, der, st)
subroutine, public	energy_calc_oct_m::energy_calc_virial_ex (der, vxc, st, ex)
subroutine	energy_calc_oct_m::dcalculate_eigenvalues (namespace, hm, der, st)
	calculates the eigenvalues of the orbitals More...
subroutine	energy_calc_oct_m::dcalculate_expectation_values (namespace, hm, der, st, eigen, terms)
real(real64) function, public	energy_calc_oct_m::denergy_calc_electronic (namespace, hm, der, st, terms)
subroutine	energy_calc_oct_m::zcalculate_eigenvalues (namespace, hm, der, st)
	calculates the eigenvalues of the orbitals More...
subroutine	energy_calc_oct_m::zcalculate_expectation_values (namespace, hm, der, st, eigen, terms)
real(real64) function, public	energy_calc_oct_m::zenergy_calc_electronic (namespace, hm, der, st, terms)