mod_calctmat_bauernew Module


Subroutines

public subroutine calctmat_bauernew(cell, tmat, lmaxatom, eryd_in, zatom, cellnew, wavefunction, ispin, nspin, kspinorbit, use_fullgmat, theta, phi, ncoll, nsra, config, idotime, ie, ldau, iatom, cellorbit, calcleft)

C a l c u l a t e

t

m a t r i c e s

i n c l u d i n g

n o n - c o l l i n e a r

m a g n e t i s m

a n d

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Arguments

Type IntentOptional Attributes Name
type(CELL_TYPE), intent(in) :: cell
type(tmat_type), intent(inout) :: tmat
integer, intent(in) :: lmaxatom

lmax cutoff for the current atom
complex(kind=dp), intent(in) :: eryd_in

complex energy value in Ry
real(kind=dp), intent(in) :: zatom

nuclear charge
type(CELL_TYPENEW), intent(in) :: cellnew
type(wavefunction_type), intent(inout) :: wavefunction
integer, intent(in) :: ispin

spin index and number of spin channels
integer, intent(in) :: nspin

spin index and number of spin channels
integer, intent(in) :: kspinorbit
integer, intent(in) :: use_fullgmat
real(kind=dp), intent(in) :: theta

theta and phi angles for noncollinear direction
real(kind=dp), intent(in) :: phi

theta and phi angles for noncollinear direction
integer, intent(in) :: ncoll

UNUSED, can be removed
integer, intent(in) :: nsra
type(config_type), intent(in) :: config
integer, intent(in) :: idotime

UNUSED, can be removed
integer, intent(in) :: ie

energy index
type(ldau_type), intent(in) :: ldau

lda+u variables
integer, intent(in) :: iatom

atom index
type(CELL_TYPEORBIT), intent(in) :: cellorbit
logical, intent(in) :: calcleft

triggers calculation of left solutions (can often be skipped to save time)