type_density Module
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- KKRimp, physical-observables
- 32 statements
- Source File
Contains information of the density of each atom like e.g.: the density matrix for both meshes spin and orbital moments directions of the spin moment, which defines the local frame
Uses
Derived Types
type, public :: DENSITY_TYPE
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public, | allocatable | :: | rho2ns(:,:,:) |
diagonal of the density matrix (1:nrmax,1:lmmax,2), in energyloop this is always weighted by the energy weight |
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| double complex, | public, | allocatable | :: | rho2ns_complex(:,:,:) |
complex density matrix (1:nrmax,1:lmmax,nspinden), in energyloop this is always weighted by the energy weight |
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| double complex, | public, | allocatable | :: | rho2ns_complexnew(:,:,:) |
complex density matrix in the new radial mesh (1:nrmaxnew,1:lmmax,nspinden), in energyloop this is always weighted by the energy weight |
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| double complex, | public, | allocatable | :: | gflle(:,:,:) |
Energy- and lms,lms'-resolved GF lms1,lms2,ie ! lda+u |
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| double complex, | public, | allocatable | :: | gfint(:,:) |
Integrated GF resolved in lms1,lms2 (integr. grlle) ! lda+u |
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| double complex, | public | :: | rho2ns_integrated(4) |
density integrated over r for all for all spin components |
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| double complex, | public | :: | rho2ns_integrated_scattering(4) |
integrated density for the multiple scattering part of the potential (R G R) used to speed up angular convergence as explained in Bauer, PhD page 113 orbital magnetic moment |
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| double complex, | public | :: | orbitalmom(3) |
orbital moment |
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| double complex, | public | :: | orbitalmom_lm(0:9,3) |
orbital moment lm expansion |
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| double complex, | public | :: | orbitalmom_sp(2,3) |
spherical part of the orbital moment |
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| double complex, | public | :: | orbitalmom_ns(3) |
non-spherical part of the orbital moment |
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| real(kind=dp), | public, | allocatable | :: | ncharge(:,:) |
integrated denisty of states l-expansion (1:lmax,1:2) |
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| complex(kind=dpc), | public, | allocatable | :: | den(:,:,:) |
complex density of states l=expansion (1:lmax,1:2,1:ne) |
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| complex(kind=dpc), | public, | allocatable | :: | denlm(:,:,:) |
complex density of states lm-expansion for the diagonals of the density matrix (1:lmmax,1:2,1:ne) |
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| real(kind=DP), | public, | allocatable | :: | RHOC(:,:) |
probably core density |
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| real(kind=DP), | public | :: | theta |
polar angle of the magnetic moment towards z-axis, defines the local frame |
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| real(kind=DP), | public | :: | phi |
azimuthal angle of the magnetic moment towards z-axis, defines the local frame |
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| real(kind=DP), | public | :: | theta2 |
polar angle from the scattering part |
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| real(kind=DP), | public | :: | phi2 |
azimuthal angle from the scattering part |
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| real(kind=DP), | public | :: | thetaold |
polar angle of prev. iteration |
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| real(kind=DP), | public | :: | phiold |
azimuthal angle of prev. iteration |
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| integer, | public | :: | magmomentfixed | = | 1 |
keep the angle fixed within sc-cycle |
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| real(kind=DP), | public | :: | magmoment(3) |
magnetic moment in the global frame |
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| real(kind=DP), | public | :: | magmoment2(3) |
magnetic moment calculated from the scattering part |
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| real(kind=DP), | public | :: | magmomentold(3) |
magnetic moment of the previous iteration in the global frame |
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| real(kind=DP), | public | :: | magmomentold2(3) |
magnetic moment calculated from the scattering part of the previous iteration in the global frame |
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| integer, | public | :: | nangleconfigur |
in mode testflag calctmatfirstIte angle configurations are read in and set in each interationr nangleconfigur are the number of different energy configuarations |