bshift_ns Subroutine
-
- potential, KKRhost
- 72 statements
- Source File
public subroutine bshift_ns(irm, irid, ipand, lmpot, npotd, natyp, nspin, ngshd, nfund, ncelld, irmind, lmxspd, kshape, irc, irmin, inipol, ntcell, imaxsh, ilm_map, lmsp, ifunm, ircut, hfield, gsh, rmesh, thesme, thetas, visp, vins)
Uses
-
- mod_constants
- mod_convol
- mod_rinit
- global_variables
- mod_datatypes
Adds a constant (=VSHIFT) to the potentials of atoms
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | irm |
Maximum number of radial points |
||
| integer, | intent(in) | :: | irid |
Shape functions parameters in non-spherical part |
||
| integer, | intent(in) | :: | ipand |
Number of panels in non-spherical part |
||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | ngshd |
Shape functions parameters in non-spherical part |
||
| integer, | intent(in) | :: | nfund |
Shape functions parameters in non-spherical part |
||
| integer, | intent(in) | :: | ncelld |
Number of cells (shapes) in non-spherical part |
||
| integer, | intent(in) | :: | irmind |
irmd - irnsd |
||
| integer, | intent(in) | :: | lmxspd | |||
| integer, | intent(in) | :: | kshape |
exact treatment of WS cell |
||
| integer, | intent(in), | dimension (natyp) | :: | irc |
r point for potential cutting |
|
| integer, | intent(in), | dimension (natyp) | :: | irmin |
max r for spherical treatment |
|
| integer, | intent(in), | dimension (natyp) | :: | inipol |
initial spin polarisation |
|
| integer, | intent(in), | dimension (natyp) | :: | ntcell |
index for WS cell |
|
| integer, | intent(in), | dimension (0:lmpot) | :: | imaxsh | ||
| integer, | intent(in), | dimension (ngshd, 3) | :: | ilm_map | ||
| integer, | intent(in), | dimension (natyp, lmxspd) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| integer, | intent(in), | dimension (natyp, lmxspd) | :: | ifunm | ||
| integer, | intent(in), | dimension (0:ipand, natyp) | :: | ircut |
r points of panel borders |
|
| real(kind=dp), | intent(in) | :: | hfield |
External magnetic field, for initial potential shift in spin polarised case |
||
| real(kind=dp), | intent(in), | dimension (ngshd) | :: | gsh | ||
| real(kind=dp), | intent(in), | dimension (irm, natyp) | :: | rmesh | ||
| real(kind=dp), | intent(in), | dimension (irid, nfund, ncelld) | :: | thesme | ||
| real(kind=dp), | intent(in), | dimension (irid, nfund, ncelld) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
| real(kind=dp), | intent(inout), | dimension (irm, npotd) | :: | visp |
Spherical part of the potential |
|
| real(kind=dp), | intent(inout), | dimension (irmind:irm, lmpot, nspotd) | :: | vins |
Non-spherical part of the potential |