mod_rhoval_new Module
Subroutines
public subroutine rhoval_new(eryd, ie, wez, cellnew, wavefunction, cell, gmatll, iatom, ispin, nspin, shapefun, gauntcoeff, zatom, density, lmaxatom, lmmaxatom, config, lmaxd, energyparts, kspinorbit, use_fullgmat, nspinden, efermi, ldau)
- License
- Category
- physical-observables, KKRimp
Main driver for valence charge density, new solver
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(in) | :: | eryd | |||
| integer, | intent(in) | :: | ie | |||
| complex(kind=dp), | intent(in) | :: | wez | |||
| type(CELL_TYPENEW), | intent(in) | :: | cellnew | |||
| type(wavefunction_type), | intent(in) | :: | wavefunction | |||
| type(CELL_TYPE), | intent(in) | :: | cell | |||
| complex(kind=dp), | intent(in) | :: | gmatll(:,:) | |||
| integer, | intent(in) | :: | iatom | |||
| integer, | intent(in) | :: | ispin | |||
| integer, | intent(in) | :: | nspin | |||
| type(shapefun_type), | intent(in) | :: | shapefun | |||
| type(gauntcoeff_type), | intent(in) | :: | gauntcoeff | |||
| real(kind=dp), | intent(in) | :: | zatom | |||
| type(DENSITY_TYPE), | intent(inout) | :: | density | |||
| integer, | intent(in) | :: | lmaxatom | |||
| integer, | intent(in) | :: | lmmaxatom | |||
| type(config_type), | intent(in) | :: | config | |||
| integer, | intent(in) | :: | lmaxd | |||
| type(ENERGYPARTS_TYPE), | intent(inout) | :: | energyparts | |||
| integer, | intent(in) | :: | kspinorbit | |||
| integer, | intent(in) | :: | use_fullgmat | |||
| integer, | intent(in) | :: | nspinden | |||
| real(kind=dp), | intent(in) | :: | efermi | |||
| type(ldau_type), | intent(in) | :: | ldau |
lda+u variables |