allocate_ldau_potential Subroutine
- Jonathan Chico
-
- profiling, profiling, potential, KKRhost
- 48 statements
- Source File
public subroutine allocate_ldau_potential(flag, irm, natyp, mmaxd, nspind, itldau, wldau, uldau, phildau)
Subroutine handling the allocation/deallocation of arrays that describe the potentials for the LDA+U approach
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | flag | |||
| integer, | intent(in) | :: | irm | |||
| integer, | intent(in) | :: | natyp |
number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | mmaxd | |||
| integer, | intent(in) | :: | nspind |
Counter for spin directions (KREL+(1-KREL)*(KSP+1)) |
||
| integer, | intent(inout), | dimension (:), allocatable | :: | itldau |
integer pointer connecting the NTLDAU atoms to their corresponding index in the unit cell |
|
| real(kind=dp), | intent(inout), | dimension (:, :, :, :), allocatable | :: | wldau |
potential matrix |
|
| real(kind=dp), | intent(inout), | dimension (:, :, :, :, :), allocatable | :: | uldau |
calculated Coulomb matrix elements (EREFLDAU) |
|
| complex(kind=dp), | intent(inout), | dimension (:, :), allocatable | :: | phildau |