MOD_FORCEH Module
Calculates the force on nucleus m with Hellmann - Feynman theor !em from a given non spherical charge density at the nucleus site r
Subroutines
public subroutine FORCEH(CMOM, FLMH, LMAX, LMPOTD, NSPIN, NATOM, CELL, DENSITY, VPOT, IRMD, ZATOM, INS)
- License
- Category
- KKRimp, physical-observables
C a l c u l a t e s
f o r e
o n
n u c l e a u s
w i t h
H e l l m a n n - F e y n m a n n
t h e
! o r e m
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | CMOM(LMPOTD,NATOM) | ||||
| double precision | :: | FLMH(-1:1,NATOM) | ||||
| integer | :: | LMAX | ||||
| integer | :: | LMPOTD | ||||
| integer | :: | NSPIN | ||||
| integer | :: | NATOM | ||||
| type(CELL_TYPE) | :: | CELL(NATOM) | ||||
| type(DENSITY_TYPE) | :: | DENSITY(NATOM) | ||||
| double precision | :: | VPOT(IRMD,LMPOTD,NSPIN,NATOM) | ||||
| integer | :: | IRMD | ||||
| double precision | :: | ZATOM(NATOM) | ||||
| integer | :: | INS |