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)
Calculation of Coulomb interaction potential in LDA+U in the
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
Write-out routine
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
Write-out routine
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
Mix old and new potential. Linear mixing with factor xmix.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=8) | :: | XMIX | ||||
| real(kind=8) | :: | WLDAU(:,:,:) | ||||
| real(kind=8) | :: | WLDAU_OLD(:,:,:) | ||||
| integer | :: | MMAXD | ||||
| integer | :: | NSPIND |