allocate_cell Subroutine
- Jonathan Chico
-
- profiling, profiling, geometry, KKRhost
- 163 statements
- Source File
public subroutine allocate_cell(flag, naez, nemb, natyp, cls, imt, irws, irns, ntcell, refpot, kfg, kaoez, rmt, zat, rws, mtfac, rmtref, rmtrefat, rmtnew, rbasis, lmxc, fpradius)
Subroutine handling the allocation/deallocation of arrays that describe the unit cell.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | flag | |||
| integer, | intent(in) | :: | naez |
number of atoms in unit cell |
||
| integer, | intent(in) | :: | nemb |
number of 'embedding' positions |
||
| integer, | intent(in) | :: | natyp |
number of kinds of atoms in unit cell |
||
| integer, | intent(inout), | dimension (:), allocatable | :: | cls |
Cluster around atomic sites |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | imt |
R point at MT radius |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | irws |
R point at WS radius |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | irns |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | ntcell |
Index for WS cell |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | refpot |
Ref. pot. card at position |
|
| integer, | intent(inout), | dimension (:, :), allocatable | :: | kfg | ||
| integer, | intent(inout), | dimension (:, :), allocatable | :: | kaoez |
atom types located at a given site |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | rmt |
Muffin-tin radius of true system |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | zat |
Nuclear charge |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | rws |
Wigner Seitz radius |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | mtfac |
Scaling factor for radius MT |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | rmtref |
Muffin-tin radius of reference system |
|
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | rmtrefat | ||
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | rmtnew |
Adapted muffin-tin radius |
|
| real(kind=dp), | intent(inout), | dimension (:, :), allocatable | :: | rbasis |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(inout), | dimension (:), allocatable | :: | lmxc | ||
| real(kind=dp), | intent(inout), | dimension (:), allocatable | :: | fpradius |
R point at which full-potential treatment starts |