mod_main2 Module
- Philipp Ruessmann, Bernd Zimmermann, Phivos Mavropoulos, R. Zeller,
-
- 655 statements
- Source File
and many others ...
The code uses the information obtained in the main0 module, this is
mostly done via the get_params_2() call, that obtains parameters of the type
t_params and passes them to local variables
Uses
-
- mod_datatypes
Subroutines
public subroutine main2()
- Author
- Philipp Rüssmann, Bernd Zimmermann, Phivos Mavropoulos, R. Zeller,
- License
Main wrapper routine dealing with the calculation of the DFT quantities
Arguments
Noneprivate subroutine potenshift(visp, vins, natyp, nspin, ircut, irc, irmin, ntcell, imaxsh, ilm_map, ifunm, lmsp, lmpot, gsh, thetas, thesme, rfpi, rmesh, kshape, vshift, irmd, npotd, irmind, lmxspd)
- License
- Category
- potential, KKRhost
Adds a constant (=VSHIFT) to the potentials of atoms
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(inout), | dimension (irmd, npotd) | :: | visp |
Spherical part of the potential |
|
| real(kind=dp), | intent(inout), | dimension (irmind:irmd, lmpot, nspotd) | :: | vins |
Non-spherical part of the potential |
|
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in), | dimension (0:ipand, natyp) | :: | ircut |
R points of panel borders |
|
| 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) | :: | 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) | :: | ifunm | ||
| integer, | intent(in), | dimension (natyp, lmxspd) | :: | lmsp | ||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| real(kind=dp), | intent(in), | dimension (ngshd) | :: | gsh | ||
| 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(in), | dimension (irid, nfund, ncelld) | :: | thesme | ||
| real(kind=dp), | intent(in) | :: | rfpi | |||
| real(kind=dp), | intent(in), | dimension (irmd, natyp) | :: | rmesh |
Radial mesh ( in units a Bohr) |
|
| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
| real(kind=dp), | intent(in) | :: | vshift | |||
| integer, | intent(in) | :: | irmd |
Maximum number of radial points |
||
| integer, | intent(in) | :: | npotd |
(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP) |
||
| integer, | intent(in) | :: | irmind |
IRMD-IRNSD |
||
| integer, | intent(in) | :: | lmxspd |
(2LPOT+1)*2 |