mod_calccouplingconstants Module
For details see Ebert and Mankovsky, PRB 79, 045209 (2009)
Subroutines
public subroutine calcJijmatrix(gmat, tmat, natom, wez, Jijmatrix, Aimatrix)
- License
- Category
- physical-observables, input-output, KKRimp
Relativistic exchange interactions
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(gmat_type) | :: | gmat | ||||
| type(tmat_type) | :: | tmat(natom,1) | ||||
| integer | :: | natom | ||||
| double complex | :: | wez | ||||
| double precision | :: | Jijmatrix(3,3,natom,natom) | ||||
| double precision | :: | Aimatrix(3,natom) |
public subroutine calccouplingdeltat(wavefunction, deltaTmat, cellnew, gauntcoeff, theta, phi, lmmax, lmsize, lmax, lmpot, nrmax)
- License
- Category
- physical-observables, KKRimp
Matrix elements of Bxc for the exchange interactions
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wavefunction_type) | :: | wavefunction | ||||
| double complex | :: | deltaTmat(lmsize,lmsize,3) | ||||
| type(CELL_TYPENEW) | :: | cellnew | ||||
| type(gauntcoeff_type) | :: | gauntcoeff | ||||
| double precision | :: | theta | ||||
| double precision | :: | phi | ||||
| integer | :: | lmmax | ||||
| integer | :: | lmsize | ||||
| integer | :: | lmax | ||||
| integer | :: | lmpot | ||||
| integer | :: | nrmax |
public subroutine calclambda(lambda, theta, phi)
- License
- Category
- special-functions, physical-observables, KKRimp
Pauli matrices transformed from the global to the local frame
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double complex | :: | lambda(2,2,3) | ||||
| double precision | :: | theta | ||||
| double precision | :: | phi |
public subroutine calc_sigma(sigma)
- License
- Category
- initialization, special-functions, physical-observables, KKRimp
Initialization of Pauli matrices
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double complex | :: | sigma(2,2,3) |
public subroutine calccouplingconstants_writeoutJij(natom, Jijmatrix, Aimatrix, density, ITSCF)
- License
- Category
- input-output, physical-observables, KKRimp
Output of exchange interactions to files
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | natom | ||||
| double precision | :: | Jijmatrix(3,3,natom,natom) | ||||
| double precision | :: | Aimatrix(3,natom) | ||||
| type(DENSITY_TYPE), | allocatable | :: | density(:) | |||
| integer | :: | ITSCF |