sphere_gga Subroutine
- R. Zeller
-
- xc-potential, special-functions, KKRhost
- 38 statements
- Source File
public subroutine sphere_gga(lmax, yr, wtyr, rij, ijd, lmmaxd, thet, ylm, dylmt1, dylmt2, dylmf1, dylmf2, dylmtf)
Uses
-
- mod_lebedev
- mod_datatypes
- mod_ymy
- mod_constants
Generate an angular mesh and spherical harmonics at those mesh points. For an angular integration the weights are also generated. This is needed for the calculation of the GGA exchange correlation potentials.
Note
Phivos Mavropoulos, July 2007: New call to subroutine ylmderiv for
accurate derivatives of spherical harmonics.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | lmax | ||||
| real(kind=dp) | :: | yr(ijd,*) | ||||
| real(kind=dp) | :: | wtyr(ijd,*) | ||||
| real(kind=dp) | :: | rij(ijd,3) | ||||
| integer | :: | ijd | ||||
| integer | :: | lmmaxd | ||||
| real(kind=dp) | :: | thet(ijd) | ||||
| real(kind=dp) | :: | ylm(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmt1(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmt2(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmf1(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmf2(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmtf(ijd,lmmaxd) |