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Changed symmetrization in the non-collinear case. 

(A. Smogunov and ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2326 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2005-10-21 13:01:42 +00:00
parent c429b93857
commit 71c38d9494
11 changed files with 69 additions and 36 deletions
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1
D3/Makefile
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@ -286,6 +286,7 @@ PWOBJS = \
../PW/init_at_1.o \
../PW/init_vloc.o \
../PW/interpolate.o \
../PW/inverse_s.o \
../PW/io_pot.o \
../PW/irrek.o \
../PW/iweights.o \

1
Gamma/Makefile
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@ -109,6 +109,7 @@ PWOBJS = \
../PW/init_at_1.o \
../PW/init_vloc.o \
../PW/interpolate.o \
../PW/inverse_s.o \
../PW/io_pot.o \
../PW/irrek.o \
../PW/iweights.o \

1
PH/Makefile
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@ -272,6 +272,7 @@ PWOBJS = \
../PW/init_at_1.o \
../PW/init_vloc.o \
../PW/interpolate.o \
../PW/inverse_s.o \
../PW/io_pot.o \
../PW/irrek.o \
../PW/iweights.o \

1
PP/Makefile
View File

@ -162,6 +162,7 @@ PWOBJS = \
../PW/init_at_1.o \
../PW/init_vloc.o \
../PW/interpolate.o \
../PW/inverse_s.o \
../PW/io_pot.o \
../PW/irrek.o \
../PW/iweights.o \

1
PW/Makefile
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@ -122,6 +122,7 @@ init_at_1.o \
init_vloc.o \
input.o \
interpolate.o \
inverse_s.o \
io_pot.o \
ions.o \
irrek.o \

40
PW/inverse_s.f90 Normal file
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@ -0,0 +1,40 @@
!
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
subroutine inverse_s (nrot, s, table, invs)
!---------------------------------------------------------------------
implicit none
integer :: nrot, s (3, 3, 48), table (48, 48), invs (3, 3, 48)
! input: number of symmetries of the original
! input: matrices of the symmetry operations
! input: multiplication table of the group
! output: contains the inverse of each rotati
integer :: irot, jrot, ipol, jpol
! counter over the rotations
! counter over the rotations
! counter over the polarizations
! counter over the polarizations
do irot = 1, nrot
do jrot = 1, nrot
if (table (irot, jrot) .eq.1) then
do ipol = 1, 3
do jpol = 1, 3
invs (ipol, jpol, irot) = s (ipol, jpol, jrot)
enddo
enddo
endif
enddo
enddo
return
end subroutine inverse_s

6
PW/sgam_at_mag.f90
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@ -8,7 +8,7 @@
!
!-----------------------------------------------------------------------
subroutine sgam_at_mag (nrot, s, nat, tau, ityp, at, bg, nr1, nr2, &
nr3, sym, irt, ftau, m_loc)
nr3, sym, irt, ftau, m_loc, sname)
!-----------------------------------------------------------------------
!
! given a point group, this routine finds the subgroup which is
@ -56,6 +56,7 @@ subroutine sgam_at_mag (nrot, s, nat, tau, ityp, at, bg, nr1, nr2, &
! atomic coordinates in crystal axis
logical :: fractional_translations
real(DP) :: ft (3), ft1, ft2, ft3
character :: sname (48) * 45
!
external checksym
!
@ -94,7 +95,7 @@ subroutine sgam_at_mag (nrot, s, nat, tau, ityp, at, bg, nr1, nr2, &
ft (3) = xau(3,na) - xau(3,nb) - nint( xau(3,na) - xau(3,nb) )
call checksym_mag (irot, nat, ityp, xau, xau, ft, sym, irt,mxau,mrau)
call checksym_mag (irot, nat, ityp, xau, xau, ft, sym, irt, mxau, mxau)
if (sym (irot) .and. (abs (ft (1) **2 + ft (2) **2 + ft (3) ** &
2) ) .lt.1.d-8) call errore ('sgam_at', 'overlapping atoms', na)
@ -134,6 +135,7 @@ subroutine sgam_at_mag (nrot, s, nat, tau, ityp, at, bg, nr1, nr2, &
! operation
enddo
enddo
if (sname(irot)(1:3)=='inv') mrau=-mrau
!
! first attempt: no fractional translation
!

32
PW/sgama.f90
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@ -104,7 +104,7 @@ subroutine sgama (nrot, nat, s, sname, at, bg, tau, ityp, nsym, &
call sgam_at (nrot, s, nat, tau, ityp, at, bg, nr1, nr2, nr3, sym, &
irt, ftau)
IF (noncolin) CALL sgam_at_mag (nrot, s, nat, tau, ityp, at, bg, &
nr1, nr2, nr3, sym, irt, ftau, m_loc)
nr1, nr2, nr3, sym, irt, ftau, m_loc, sname)
!
! If xq.ne.(0,0,0) this is a preparatory run for a linear response
! calculation at xq. The relevant point group is therefore only the
@ -200,33 +200,3 @@ subroutine sgama (nrot, nat, s, sname, at, bg, tau, ityp, nsym, &
end subroutine sgama
!-----------------------------------------------------------------------
subroutine inverse_s (nrot, s, table, invs)
!-----------------------------------------------------------------------
implicit none
integer :: nrot, s (3, 3, 48), table (48, 48), invs (3, 3, 48)
! input: number of symmetries of the original
! input: matrices of the symmetry operations
! input: multiplication table of the group
! output: contains the inverse of each rotati
integer :: irot, jrot, ipol, jpol
! counter over the rotations
! counter over the rotations
! counter over the polarizations
! counter over the polarizations
do irot = 1, nrot
do jrot = 1, nrot
if (table (irot, jrot) .eq.1) then
do ipol = 1, 3
do jpol = 1, 3
invs (ipol, jpol, irot) = s (ipol, jpol, jrot)
enddo
enddo
endif
enddo
enddo
return
end subroutine inverse_s

20
PW/symrho_mag.f90
View File

@ -15,6 +15,7 @@ subroutine symrho_mag (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
!
#include "f_defs.h"
USE kinds
USE CHAR, ONLY : sname
implicit none
!
! first the dummy variables
@ -32,11 +33,22 @@ subroutine symrho_mag (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
! inp/out: the charge density
integer , allocatable :: symflag (:,:,:)
integer :: ri (48), rj (48), rk (48), kpol, i, j, k, isym
integer :: table(48, 48), invs(3, 3, 48)
real(DP) :: sumx, sumy, sumz, mag(3), magrot(3)
! auxiliary variables
if (nsym.eq.1) return
!
! We compute the multiplication table of the group
!
call multable (nsym, s, table)
!
! And we set the matrices of the inverse
!
call inverse_s (nsym, s, table, invs)
allocate (symflag(nrx1, nrx2, nrx3))
do k = 1, nr3
do j = 1, nr2
@ -64,10 +76,11 @@ subroutine symrho_mag (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
enddo
! rotate the magnetic moment
do kpol = 1, 3
magrot(kpol) = s(1,kpol,isym)*mag(1) + &
s(2,kpol,isym)*mag(2) + &
s(3,kpol,isym)*mag(3)
magrot(kpol) = invs(1,kpol,isym)*mag(1) + &
invs(2,kpol,isym)*mag(2) + &
invs(3,kpol,isym)*mag(3)
enddo
if (sname(isym)(1:3)=='inv') magrot=-magrot
sumx = sumx + magrot(1)
sumy = sumy + magrot(2)
sumz = sumz + magrot(3)
@ -89,6 +102,7 @@ subroutine symrho_mag (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
s(2,kpol,isym)*mag(2) + &
s(3,kpol,isym)*mag(3)
enddo
if (sname(isym)(1:3)=='inv') magrot=-magrot
! go back to carthesian coordinates
do kpol = 1, 3
mag(kpol)=at(kpol,1)*magrot(1) + &

1
PWCOND/Makefile
View File

@ -173,6 +173,7 @@ PWOBJS = \
../PW/init_at_1.o \
../PW/init_vloc.o \
../PW/interpolate.o \
../PW/inverse_s.o \
../PW/io_pot.o \
../PW/irrek.o \
../PW/iweights.o \

1
pwtools/Makefile
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@ -12,6 +12,7 @@ PWOBJS = \
../PW/error_handler.o \
../PW/hexsym.o \
../PW/irrek.o \
../PW/inverse_s.o \
../PW/kpoint_grid.o \
../PW/mode_group.o \
../PW/multable.o \