CELL_TYPE Derived Type
type, public :: CELL_TYPE
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=DP), | public | :: | RMAX |
maximal radius |
|||
| real(kind=DP), | public | :: | RCORE |
core radius |
|||
| real(kind=DP), | public | :: | RMT |
muffin tin radius |
|||
| integer, | public | :: | NRMAX |
total radial mesh points |
|||
| integer, | public | :: | NRCORE |
core gp |
|||
| integer, | public | :: | NRNS |
non-spherical gp |
|||
| integer, | public | :: | NRMAXD |
maximum number of radial point for all cells |
|||
| integer, | public, | ALLOCATABLE | :: | NRCUT(:) |
array index of the last position of each panel |
||
| real(kind=DP), | public | :: | LOGPARAMS(2) |
a,b for logarithmic mesh : r(i) = b(exp(a(i-1))-1) |
|||
| real(kind=DP), | public, | ALLOCATABLE | :: | RMESH(:) |
logarithmic mesh |
||
| real(kind=DP), | public, | ALLOCATABLE | :: | DRMESHDI(:) |
dR/dI spacing between the radial mesh points |
||
| real(kind=DP), | public, | ALLOCATABLE | :: | DRMESHOR(:) |
dR/R |
||
| integer, | public | :: | NRMIN_NS |
index of the most inner data for a non-spherical treatment |
|||
| integer, | public | :: | KXC |
type of exchange correlation functional |
|||
| integer, | public | :: | NPAN |
Number of panels |
|||
| integer, | public | :: | NPAND |
Maximum number of panels for all cells |
|||
| integer, | public, | ALLOCATABLE | :: | NMESHPAN(:) |
probably number of radial points in each panel read from the potential file (array size npand) |
||
| character(len=28), | public | :: | VPOT_NAME(2) |
header in the potential file for each spin channel |