allocate_ldau Subroutine
- Jonathan Chico
-
- profiling, profiling, KKRhost
- 45 statements
- Source File
public subroutine allocate_ldau(flag, natyp, lopt, ueff, jeff, erefldau)
Subroutine handling the allocation/deallocation of arrays that describe the LDA+U approach
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | flag | |||
| integer, | intent(in) | :: | natyp |
number of kinds of atoms in unit cell |
||
| integer, | intent(inout), | dimension (:), allocatable | :: | lopt |
angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF) |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | ueff |
input U parameter for each atom |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | jeff |
input J parameter for each atom |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | erefldau |
the energies of the projector's wave functions (REAL) |