MOD_CALCWLDAU Module
Summary: Calculation of Coulomb interaction potential in LDA+U in the non-relativistic case Author: Category: KKRimp, single-site, electrostatics, potential, lda+u
Subroutines
public subroutine CALCWLDAU(NSPIN, NATOM, LMAXD, IRMD, LMAXATOM, DENSITY, STRMIX, QBOUND_LDAU, LDAU)
C a l c u l a t i o n
o f
C o u l o m b
i n t e r a c t i o n
p o t e n t i a l
i n
L D A + U
i n
t h e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | NSPIN | ||||
| integer | :: | NATOM | ||||
| integer | :: | LMAXD | ||||
| integer | :: | IRMD | ||||
| integer | :: | LMAXATOM(:) | ||||
| type(DENSITY_TYPE) | :: | DENSITY(:) | ||||
| real(kind=8) | :: | STRMIX | ||||
| real(kind=8) | :: | QBOUND_LDAU | ||||
| type(LDAU_TYPE), | ALLOCATABLE | :: | LDAU(:) |
public subroutine RWRITE(Z, MMAXD, MMAX, IFILE)
- License
- Category
- KKRimp, single-site, electrostatics, potential, lda+u
W r i t e - o u t
r o u t i n e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=8) | :: | Z(MMAXD,MMAXD) | ||||
| integer | :: | MMAXD | ||||
| integer | :: | MMAX | ||||
| integer | :: | IFILE |
public subroutine ZWRITE(Z, MMAXD, MMAX, IFILE)
- License
- Category
- KKRimp, single-site, electrostatics, potential, lda+u
W r i t e - o u t
r o u t i n e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=16) | :: | Z(:,:) | ||||
| integer | :: | MMAXD | ||||
| integer | :: | MMAX | ||||
| integer | :: | IFILE |
public subroutine WMIX(XMIX, WLDAU, WLDAU_OLD, MMAXD, NSPIND)
- License
- Category
- KKRimp, single-site, electrostatics, potential, lda+u
M i x
o l d
a n d
n e w
p o t e n t i a l .
L i n e a r
m i x i n g
w i t h
f a c t o r
x m i x .
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=8) | :: | XMIX | ||||
| real(kind=8) | :: | WLDAU(:,:,:) | ||||
| real(kind=8) | :: | WLDAU_OLD(:,:,:) | ||||
| integer | :: | MMAXD | ||||
| integer | :: | NSPIND |