allocate_clusters Subroutine
- Jonathan Chico
-
- profiling, profiling, geometry, KKRhost
- 134 statements
- Source File
public subroutine allocate_clusters(flag, naez, lmax, ncleb, nclsd, nembd1, nsheld, naclsd, lmpot, natomimpd, nsh1, nsh2, nacls, nshell, atomimp, atom, ezoa, icleb, jend, ratom, rclsimp, cmomhost, rcls)
Subroutine handling the allocation/deallocation of arrays that describe clusters
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | flag | |||
| integer, | intent(in) | :: | naez |
number of atoms in unit cell |
||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | ncleb | |||
| integer, | intent(in) | :: | nclsd | |||
| integer, | intent(in) | :: | nembd1 | |||
| integer, | intent(in) | :: | nsheld | |||
| integer, | intent(in) | :: | naclsd | |||
| integer, | intent(in) | :: | lmpot | |||
| integer, | intent(in) | :: | natomimpd | |||
| integer, | intent(inout), | dimension (:), allocatable | :: | nsh1 |
Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | nsh2 |
Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | nacls |
Number of atoms in cluster |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | nshell |
Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | atomimp | ||
| integer, | intent(inout), | dimension (:, :), allocatable | :: | atom |
Atom at site in cluster |
|
| integer, | intent(inout), | dimension (:, :), allocatable | :: | ezoa |
EZ of atom at site in cluster |
|
| integer, | intent(inout), | dimension (:, :), allocatable | :: | icleb |
Pointer array |
|
| integer, | intent(inout), | dimension (:, :, :), allocatable | :: | jend |
Pointer array for icleb() |
|
| real(kind=dp), | intent(inout), | dimension (:, :), allocatable | :: | ratom | ||
| real(kind=dp), | intent(inout), | dimension (:, :), allocatable | :: | rclsimp | ||
| real(kind=dp), | intent(inout), | dimension (:, :), allocatable | :: | cmomhost |
Charge moments of each atom of the (left/right) host |
|
| real(kind=dp), | intent(inout), | dimension (:, :, :), allocatable | :: | rcls |
Real space position of atom in cluster |