prg_charges_mod.F90 File Reference

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Modules
module	prg_charges_mod
	A module to compute the Mulliken charges of a chemical system.

Functions/Subroutines
subroutine, public	prg_charges_mod::prg_get_charges (rho_bml, over_bml, hindex, charges, numel, spindex, mdimin, threshold)
	Constructs the charges from the density matrix. More...
subroutine, public	prg_charges_mod::prg_get_hscf (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold)
	Constructs the SCF Hamiltonian given H0, HubbardU and charges. This routine does: \( H = \sum_i U_i q_i + V_i; \), where \( U \) is the Hubbard parameter for every atom i. \( V \) is the coulombic potential for every atom i. More...
subroutine, public	prg_charges_mod::prg_get_hscf_v2 (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold)
subroutine, public	prg_charges_mod::prg_get_hscf_maxorb (ham0_bml, over_bml, ham_bml, spindex, hindex, hubbardu, charges, coulomb_pot_r, coulomb_pot_k, mdimin, threshold, maxorb)

Variables
integer, parameter	prg_charges_mod::dp = kind(1.0d0)