mod_ecoub_kkrimp Module
- B. Drittler
-
- 103 statements
- Source File
Calculate the electrostatic potential-energies without the electron-nuclear interaction in the cell itself.
Subroutines
public subroutine ECOUB(CMOM, CMOM_INTERST, ECOU, CELL, DENSITY, SHAPEFUN, GAUNTSHAPE, LMAXATOM, LMAXD, NSPIN, NATOM, VM2Z, ZATOM, INS, IRMD, LMPOTD, LPOTD)
- Author
- B. Drittler
- License
- Category
- KKRimp, total-energy, electrostatics
Coulomb hartree energy
Arguments
| 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 |