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fleur
fleur
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680d0e49
Commit
680d0e49
authored
Feb 07, 2019
by
Gustav Bihlmayer
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Rotate density matrix using analytically derived expressions (diagonal always real)
parent
ff6793c4
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cdn/rot_den_mat.f
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680d0e49
...
...
@@ -15,6 +15,7 @@ c This subroutine rotates the direction of the magnetization of the
c
density
matrix
by
multiplying
with
the
unitary
2
x2
spin
rotation
c
matrix
.
-->
U
*
rho
*
U
^
dagger
c
Philipp
Kurz
2000-02-03
c
new
method
for
improved
stability
(
l_new
=
t
)
gb
'19
c***********************************************************************
use m_constants
...
...
@@ -28,11 +29,29 @@ C .. Scalar Arguments ..
C ..
C .. Local Scalars ..
INTEGER ispin
REAL
eps
REAL eps,r11n,r22n
COMPLEX r21n
LOGICAL l_new
C ..
C .. Local Arrays ..
COMPLEX u2(2,2),rho(2,2),rhoh(2,2)
C ..
l_new = .true.
IF (l_new) THEN
r11n = 0.5*(1.0+cos(beta))*rho11 - sin(beta)*real(rho21) +
+ 0.5*(1.0-cos(beta))*rho22
r22n = 0.5*(1.0-cos(beta))*rho11 + sin(beta)*real(rho21) +
+ 0.5*(1.0+cos(beta))*rho22
r21n = CMPLX(cos(alph),-sin(alph))*(sin(beta)*(rho11-rho22) +
+ 2.0*(cos(beta)*real(rho21)-cmplx(0.0,aimag(rho21))))*0.5
rho11 = r11n
rho22 = r22n
rho21 = r21n
ELSE
eps = 1.0e-10
...
...
@@ -79,6 +98,8 @@ c---> are real.
rho22 = real(rho(2,2))
rho21 = rho(2,1)
ENDIF
END SUBROUTINE rot_den_mat
END MODULE m_rotdenmat
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