EPOTINB Subroutine

public subroutine EPOTINB(EPOTIN, NSPIN, NATOM, VM2Z, INS, LMAXATOM, ZATOM, CELL, DENSITY, IPAND, IRMD, LPOTD)

Energy of the input potential: Int V(r) rho(r) d^3r

Attention : energy zero ---> electro static zero

Since input potential and single particle energies are using muffin tin zero as zero the energy shift is cancelled in the kinetic energy contribution!

Calculate the energy of the input potential the energy for the representive atom i is given by

rws epotin(i) = - sqrt(4 pi) { dr' vm2z(r',i)*rho2ns(r',1,i) 0

in case of non spherical input potential one has to add

rirt { - { dr' vins(r',lm,i)rho2ns(r',lm,i) } rmin (summed over lm)

Remember : the non spherical part of the input potential is different from zero only between r(irmin) and r(irt)

(see notes by B. Drittler)

Attention: vm2z is the spherically averaged input potential, vins contains the non spherical contribution of the potential and rho2ns(...,1) is the real charge density times r**2. vins and rho2ns are expanded into spherical harmonics. (see deck rholm or rhons)

Remember : in case of shape corrections the contribution of the nuclear potential - 2*Z/r has to be explicitly taken into account between muffin tin sphere and circum scribed sphere. only within the muffin tin sphere this term is analytically cancelled wtih the contribution of the coulomb potential - see deck ecoulom

Modified for non spherical potential and shape corrections

B Drittler Oct. 1989

Arguments

Type	Intent	Optional	Attributes		Name
double precision				::	EPOTIN(NATOM)
integer				::	NSPIN
integer				::	NATOM
double precision				::	VM2Z(IRMD,(LPOTD+1)**2,NSPIN,NATOM)
integer				::	INS
integer				::	LMAXATOM(NATOM)
double precision				::	ZATOM(NATOM)
type(CELL_TYPE)				::	CELL(NATOM)
type(DENSITY_TYPE)				::	DENSITY(NATOM)
integer				::	IPAND
integer				::	IRMD
integer				::	LPOTD