mod_calcforce Module
Variables
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| double precision, | public, | allocatable | :: | FLM(:,:) | |||
| double precision, | public, | allocatable | :: | FLMC(:,:) |
Subroutines
public subroutine calcforce(mode, cmom, cmom_interst, lmaxatom, lmaxd, nspin, natom, density, vpot_out, cell, ins, zatom, nrmaxd, alat)
- License
- Category
- physical-observables, KKRimp
F o r c e s
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*) | :: | mode | ||||
| double precision | :: | cmom((2*lmaxd+1)**2,natom) | ||||
| double precision | :: | cmom_interst((2*lmaxd+1)**2,natom) | ||||
| integer | :: | lmaxatom(natom) | ||||
| integer | :: | lmaxd | ||||
| integer | :: | nspin | ||||
| integer | :: | natom | ||||
| type(DENSITY_TYPE) | :: | density(natom) | ||||
| real(kind=8) | :: | vpot_out(nrmaxd,(2*lmaxd+1)**2,nspin,natom) | ||||
| type(CELL_TYPE) | :: | cell(natom) | ||||
| integer | :: | ins | ||||
| double precision | :: | zatom(natom) | ||||
| integer | :: | nrmaxd | ||||
| real(kind=8) | :: | alat |