Calculate the electrostatic potential-energies without the electron-nuclear interaction in the cell itself.
C o u l o m b
h a r t r e e
e n e r g y
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
double precision | :: | CMOM(LMPOTD,NATOM) | ||||
double precision | :: | CMOM_INTERST(LMPOTD,NATOM) | ||||
double precision | :: | ECOU(0:LPOTD,NATOM) | ||||
type(CELL_TYPE) | :: | CELL(NATOM) | ||||
type(DENSITY_TYPE) | :: | DENSITY(NATOM) | ||||
type(SHAPEFUN_TYPE) | :: | SHAPEFUN(NATOM) | ||||
type(gauntshape_type) | :: | GAUNTSHAPE(LMAXD) | ||||
integer | :: | LMAXATOM(NATOM) | ||||
integer | :: | LMAXD | ||||
integer | :: | NSPIN | ||||
integer | :: | NATOM | ||||
double precision | :: | VM2Z(IRMD,LMPOTD,NSPIN,NATOM) | ||||
double precision | :: | ZATOM(NATOM) | ||||
integer | :: | INS | ||||
integer | :: | IRMD | ||||
integer | :: | LMPOTD | ||||
integer | :: | LPOTD |