mod_spintools Module
Subroutines
public subroutine rotate_wavefunction(lmmaxso, natypd, alpha, beta, rveig_atom_inp, rveig_atom_out)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lmmaxso | |||
| integer, | intent(in) | :: | natypd | |||
| double precision, | intent(in) | :: | alpha | |||
| double precision, | intent(in) | :: | beta | |||
| double complex, | intent(in) | :: | rveig_atom_inp(lmmaxso,natypd,2) | |||
| double complex, | intent(out) | :: | rveig_atom_out(lmmaxso,natypd,2) |
public subroutine spin_expectationvalue(inc, nstates, rhod, rveig_atom, Spin_tot, Spin_atom)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(inc_TYPE), | intent(in) | :: | inc | |||
| integer, | intent(in) | :: | nstates | |||
| double complex, | intent(in) | :: | rhod(inc%lmmaxso,inc%lmmaxso,inc%natypd,4) | |||
| double complex, | intent(in) | :: | rveig_atom(inc%lmmaxso,inc%natypd,nstates) | |||
| double complex, | intent(out) | :: | Spin_tot(3,nstates) | |||
| double complex, | intent(out), | optional | :: | Spin_atom(3,inc%natypd,nstates) |
public subroutine torq_expectationvalue(inc, nstates, torq, rveig_atom, Torq_tot, Torq_atom)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(inc_TYPE), | intent(in) | :: | inc | |||
| integer, | intent(in) | :: | nstates | |||
| double complex, | intent(in) | :: | torq(inc%lmmaxso,inc%lmmaxso,inc%natypd,3) | |||
| double complex, | intent(in) | :: | rveig_atom(inc%lmmaxso,inc%natypd,nstates) | |||
| double complex, | intent(out) | :: | Torq_tot(3,nstates) | |||
| double complex, | intent(out), | optional | :: | Torq_atom(3,inc%natypd,nstates) |
public subroutine spinflux_expectationvalue(inc, nstates, spinflux, rveig_atom, Spinflux_atom)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(inc_TYPE), | intent(in) | :: | inc | |||
| integer, | intent(in) | :: | nstates | |||
| double complex, | intent(in) | :: | spinflux(inc%lmmaxso,inc%lmmaxso,inc%natypd,3) | |||
| double complex, | intent(in) | :: | rveig_atom(inc%lmmaxso,inc%natypd,nstates) | |||
| double complex, | intent(out), | optional | :: | Spinflux_atom(3,inc%natypd,nstates) |
public subroutine alpha_expectationvalue(inc, nstates, alpha, rveig_atom, Alpha_tot)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(inc_TYPE), | intent(in) | :: | inc | |||
| integer, | intent(in) | :: | nstates | |||
| double complex, | intent(in) | :: | alpha(inc%lmmaxso,inc%lmmaxso,inc%natypd,3) | |||
| double complex, | intent(in) | :: | rveig_atom(inc%lmmaxso,inc%natypd,nstates) | |||
| double complex, | intent(out) | :: | Alpha_tot(3,nstates) |
public subroutine Spinrot_AlphaBeta(lincombtype, nvec, Spin_ini, Scross, alpha, beta, Spin_estimated, uio)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lincombtype | |||
| double precision, | intent(in) | :: | nvec(3) | |||
| double complex, | intent(in) | :: | Spin_ini(3) | |||
| double complex, | intent(in) | :: | Scross(3) | |||
| double precision, | intent(out) | :: | alpha | |||
| double precision, | intent(out) | :: | beta | |||
| double precision, | intent(out) | :: | Spin_estimated | |||
| integer, | intent(in), | optional | :: | uio |
public subroutine Spinrot_AlphaBeta_Rashba(Spin_ini_selected, Scross_selected, alpha, beta)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double complex, | intent(in) | :: | Spin_ini_selected(3,2) | |||
| double complex, | intent(in) | :: | Scross_selected(3) | |||
| double precision, | intent(out) | :: | alpha | |||
| double precision, | intent(out) | :: | beta |
public subroutine spin_crossterm(inc, rhod, rveig_atom, Spi12, Spi12_atom)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(inc_TYPE), | intent(in) | :: | inc | |||
| double complex, | intent(in) | :: | rhod(inc%lmmaxso,inc%lmmaxso,inc%natypd,4) | |||
| double complex, | intent(in) | :: | rveig_atom(inc%lmmaxso,inc%natypd,2) | |||
| double complex, | intent(out) | :: | Spi12(3) | |||
| double complex, | intent(out), | optional | :: | Spi12_atom(3,inc%natypd) |