mod_torque Module
- Sascha Brinker
-
- 240 statements
- Source File
Subroutines
public subroutine calc_torque(iatom, lmax, irmdnew, nspin, bfield, rpan_intervall, ipan_intervall, npan_log, npan_eq, npan_tot, ncheb, theta, phi, rho2nsc, vpot, ifunm, iend, icleb, cleb, thetasnew, bconstr, fix_direction, icell)
- Author
- Sascha Brinker
- License
- Category
- KKRhost
Calculation of the density for the new solver
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iatom |
Currently treated atom index |
||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | irmdnew | |||
| integer, | intent(in) | :: | nspin | |||
| type(type_bfield), | intent(inout) | :: | bfield |
Information about the external and constraint magnetic fields |
||
| real(kind=dp), | intent(in), | dimension (0:ntotd) | :: | rpan_intervall | ||
| integer, | intent(in), | dimension (0:ntotd) | :: | ipan_intervall | ||
| integer, | intent(in) | :: | npan_log | |||
| integer, | intent(in) | :: | npan_eq | |||
| integer, | intent(in) | :: | npan_tot | |||
| integer, | intent(in) | :: | ncheb |
Number of Chebychev pannels for the new solver |
||
| real(kind=dp), | intent(in) | :: | theta | |||
| real(kind=dp), | intent(in) | :: | phi | |||
| complex(kind=dp), | intent(in), | dimension (irmdnew,lmpotd , 2*nspin) | :: | rho2nsc | ||
| real(kind=dp), | dimension (irmdnew,lmpotd ,nspin) | :: | vpot | |||
| integer, | intent(in), | dimension (1:(2*lmax+1)**2) | :: | ifunm | ||
| integer, | intent(in) | :: | iend | |||
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
| real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!! |
|
| real(kind=dp), | intent(in), | dimension (irmdnew, nfund) | :: | thetasnew | ||
| real(kind=dp), | intent(out), | dimension (4) | :: | bconstr | ||
| logical, | intent(in) | :: | fix_direction | |||
| integer, | intent(in) | :: | icell |
public subroutine calc_magmom_newmesh(lmax, imt1, irmdnew, icell, iend, ifunm, icleb, cleb, thetasnew, mag_den, mag_den_convol)
diagonal part (not contained in gaunt-coeff)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lmax | |||
| integer, | intent(in) | :: | imt1 | |||
| integer, | intent(in) | :: | irmdnew | |||
| integer, | intent(in) | :: | icell | |||
| integer, | intent(in) | :: | iend | |||
| integer, | intent(in), | dimension (1:(2*lmax+1)**2) | :: | ifunm | ||
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
| real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!! |
|
| real(kind=dp), | intent(in), | dimension (irmdnew, nfund) | :: | thetasnew | ||
| real(kind=dp), | intent(in), | dimension(1:irmdnew,1:lmpotd,1:3) | :: | mag_den | ||
| real(kind=dp), | intent(out), | dimension(1:irmdnew,1:(lmax+1)**2 ,1:3) | :: | mag_den_convol |