mod_sphere_gga Module
- R. Zeller, Phivos Mavropoulos
-
- 172 statements
- Source File
Generate an angular mesh and spherical harmonics for the treatement of the GGA xc-potential. For an angular integration the weights are also generated.
Uses
-
- mod_datatypes
Subroutines
public subroutine sphere_gga(lmax, yr, wtyr, rij, ijd, lmmaxd, thet, ylm, dylmt1, dylmt2, dylmf1, dylmf2, dylmtf)
- Author
- R. Zeller
- License
- Category
- xc-potential, special-functions, KKRhost
Generate an angular mesh and spherical harmonics at those mesh points.
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) |
public subroutine derivylm(v1, v2, v3, lmax, rabs, ylm, dydth, dydfi, d2ydth2, d2ydfi2, d2ydthdfi)
- Author
- Ph.Mavropoulos
- License
- Category
- xc-potential, special-functions, KKRhost
Calculate the 1st and 2nd derivatives of real spherical harmonics with respect to ,
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | v1 | ||||
| real(kind=dp) | :: | v2 | ||||
| real(kind=dp) | :: | v3 | ||||
| integer | :: | lmax | ||||
| real(kind=dp) | :: | rabs | ||||
| real(kind=dp) | :: | ylm(*) | ||||
| real(kind=dp) | :: | dydth(*) | ||||
| real(kind=dp) | :: | dydfi(*) | ||||
| real(kind=dp) | :: | d2ydth2(*) | ||||
| real(kind=dp) | :: | d2ydfi2(*) | ||||
| real(kind=dp) | :: | d2ydthdfi(*) |