type_imp Derived Type
-
- potential, shape-functions, geometry, KKRhost
- 30 statements
- Source File
type, public :: type_imp
Type holding information for impurity potential, needed in GREENIMP mode
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | n1 | = | 12 | ||
| integer, | public | :: | n2 | = | 17 | ||
| integer, | public | :: | natomimp | = | -1 | ||
| integer, | public | :: | ihost | = | -1 | ||
| integer, | public | :: | irmd |
Maximum number of radial points |
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| integer, | public | :: | irid |
Shape functions parameters in non-spherical part |
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| integer, | public | :: | ipand |
Number of panels in non-spherical part |
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| integer, | public | :: | nfund |
Shape functions parameters in non-spherical part |
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| integer, | public | :: | nspin |
Counter for spin directions |
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| integer, | public | :: | natypd |
Number of kinds of atoms in unit cell |
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| integer, | public | :: | irmind |
irmd - irnsd |
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| integer, | public | :: | lmpotd |
(lpot+1)**2 |
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| integer, | public, | dimension(:), allocatable | :: | ipanimp |
Radial mesh, Panel mesh for impurities ! IPANIMP(NATOMIMP) |
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| integer, | public, | dimension(:), allocatable | :: | irwsimp |
Radial mesh, IRWS for imps ! IRWSIMP(NATOMIMP) |
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| integer, | public, | dimension(:), allocatable | :: | hostimp |
Layer index of host atoms ! HOSTIMP(NATYPD) |
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| integer, | public, | dimension(:), allocatable | :: | atomimp |
Layer index of imp atoms ! ATOMIMP(NATOMIMP) |
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| integer, | public, | dimension(:), allocatable | :: | irminimp |
Radial mesh, IRMIN for imps ! IRMINIMP(NATOMIMP)) |
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| integer, | public, | dimension(:,:), allocatable | :: | ircutimp |
Radial mesh, RCUT for imps ! IRCUTIMP(0:IPAND,NATOMIMP) |
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| real(kind=dp), | public, | dimension(:), allocatable | :: | zimp |
atom charge of imps, ! ZIMP(NATOMIMP) |
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| real(kind=dp), | public, | dimension(:), allocatable | :: | phiimp |
phi of nonco_angle of impurity ! PHIIMP(NATOMIMP) |
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| real(kind=dp), | public, | dimension(:), allocatable | :: | thetaimp |
theta of nonco_angle of impurity ! THETAIMP(NATOMIMP) |
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| real(kind=dp), | public, | dimension(:,:), allocatable | :: | rimp |
Rmesh of imps, ! RIMP(IRMD,NATOMIMP) |
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| real(kind=dp), | public, | dimension(:,:), allocatable | :: | rclsimp |
impurity positions(scoef file) ! RCLSIMP(3,NATOMIMPD) |
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| real(kind=dp), | public, | dimension(:,:), allocatable | :: | vispimp |
impurity potential ! VISPIMP(IRMD,NATOMIMP*NSPIN) |
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| real(kind=dp), | public, | dimension(:,:,:), allocatable | :: | vinsimp |
impurity potential ! VINSIMP(IRMIND:IRMD,LMPOTD,NATOMIMP*NSPIN) |
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| real(kind=dp), | public, | dimension(:,:,:), allocatable | :: | thetasimp |
shape functions of imps ! THETASIMP(IRID,NFUND,NATOMIMP) |
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| real(kind=dp), | public, | dimension(:), allocatable | :: | socscale |
scale values of SOC |
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| complex(kind=dp), | public, | dimension(:,:,:,:), allocatable | :: | rllimp |
impurity wavefunctions ! RLL(NVEC*lmmaxd,lmmaxd,IRMDNEW(I1)) |