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Tetrahedra extended to magnetic symmetries 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8397 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-01-06 16:43:14 +00:00
parent 7a3d2d3bd3
commit 154428da81
4 changed files with 16 additions and 14 deletions
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4
Doc/release-notes
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@ -14,8 +14,8 @@ Incompatible changes in svn version:
Fixed in svn version
* PW: tetrahedra were not yet working in the +noncolinear case!
I hope this time they are fized for good.
* PW: tetrahedra were not working with magnetic symmetries,
and not yet working in the noncolinear case as well.
* Velocity rescaling in variable-cell MD wasn't really working
* Workaround for frequent crashes in PAW with vc-relax
* In some cases spin-polarized HSE was yielding NaN's

2
PHonon/PH/matdyn.f90
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@ -1770,7 +1770,7 @@ SUBROUTINE gen_qpoints (ibrav, at_, bg_, nat, tau, ityp, nk1, nk2, nk3, &
IF (ntetra /= 6 * nk1 * nk2 * nk3) &
CALL errore ('gen_qpoints','inconsistent ntetra',1)
!
CALL tetrahedra (nsym, s, time_reversal, at, bg, nqx, 0, 0, 0, &
CALL tetrahedra (nsym, s, time_reversal, t_rev, at, bg, nqx, 0, 0, 0, &
nk1, nk2, nk3, nq, q, wk, ntetra, tetra)
!
RETURN

22
PW/src/kpoint_grid.f90
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@ -148,21 +148,22 @@ SUBROUTINE kpoint_grid ( nrot, time_reversal, skip_equivalence, s, t_rev, &
END SUBROUTINE kpoint_grid
!
!-----------------------------------------------------------------------
SUBROUTINE tetrahedra ( nsym, s, minus_q, at, bg, npk, k1,k2,k3, &
nk1,nk2,nk3, nks, xk, wk, ntetra, tetra )
SUBROUTINE tetrahedra ( nsym, s, time_reversal, t_rev, at, bg, npk, &
k1,k2,k3, nk1,nk2,nk3, nks, xk, wk, ntetra, tetra )
!-----------------------------------------------------------------------
!
! Tetrahedron method according to P. E. Bloechl et al, PRB49, 16223 (1994)
!
USE kinds, ONLY: DP
IMPLICIT NONE
! INPUT:
INTEGER nks, nsym, s(3,3,48), npk, k1, k2, k3, nk1, nk2, nk3, ntetra
LOGICAL minus_q
real(DP) :: at(3,3), bg(3,3), xk(3,npk), wk(npk)
! OUTPUT:
INTEGER tetra(4,ntetra)
! LOCAL:
!
INTEGER, INTENT(IN):: nks, nsym, t_rev(48), s(3,3,48), npk, &
k1, k2, k3, nk1, nk2, nk3, ntetra
LOGICAL, INTENT (IN) :: time_reversal
real(DP), INTENT(IN) :: at(3,3), bg(3,3), xk(3,npk), wk(npk)
!
INTEGER, INTENT(OUT) :: tetra(4,ntetra)
!
real(DP) :: xkr(3), deltap(3), deltam(3)
real(DP), PARAMETER:: eps=1.0d-5
real(DP), ALLOCATABLE :: xkg(:,:)
@ -204,6 +205,7 @@ SUBROUTINE tetrahedra ( nsym, s, minus_q, at, bg, npk, k1,k2,k3, &
s(i,2,ns) * xk(2,n) + &
s(i,3,ns) * xk(3,n)
ENDDO
IF(t_rev(ns)==1) xkr = -xkr
! xkr is the n-th irreducible k-point rotated wrt the ns-th symmetry
DO i=1,3
deltap(i) = xkr(i)-xkg(i,nk) - nint (xkr(i)-xkg(i,nk) )
@ -213,7 +215,7 @@ SUBROUTINE tetrahedra ( nsym, s, minus_q, at, bg, npk, k1,k2,k3, &
! deltam is the same but with k => -k (for time reversal)
IF ( sqrt ( deltap(1)**2 + &
deltap(2)**2 + &
deltap(3)**2 ) < eps .or. ( minus_q .and. &
deltap(3)**2 ) < eps .or. ( time_reversal .and. &
sqrt ( deltam(1)**2 + &
deltam(2)**2 + &
deltam(3)**2 ) < eps ) ) THEN

2
PW/src/setup.f90
View File

@ -513,7 +513,7 @@ SUBROUTINE setup()
!
ALLOCATE( tetra( 4, ntetra ) )
!
CALL tetrahedra( nsym, s, time_reversal, at, bg, npk, k1, k2, k3, &
CALL tetrahedra( nsym, s, time_reversal, t_rev, at, bg, npk, k1, k2, k3, &
nk1, nk2, nk3, nkstot, xk, wk, ntetra, tetra )
!
END IF