mod_etotb1_kkrimp Module
- B. Drittler, P. Zahn, V. Popescu
-
- 116 statements
- Source File
Calculate the total energy of the cluster.
Subroutines
public subroutine ETOTB1(EFERMI, LMAXATOM, ENERGYPARTS, CORESTATE, NSPIN, NATOM, LPOTD)
- Author
- B. Drittler, P. Zahn, V. Popescu
- License
- Category
- KKRimp, total-energy
C o l l e c t s
t o t a l
e n e r g y
o f
c l u s t e r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | EFERMI | ||||
| integer | :: | LMAXATOM(NATOM) | ||||
| type(ENERGYPARTS_TYPE) | :: | ENERGYPARTS | ||||
| type(corestate_type) | :: | CORESTATE(NATOM) | ||||
| integer | :: | NSPIN | ||||
| integer | :: | NATOM | ||||
| integer | :: | LPOTD |