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This branch contains a patch by Yunzhe Wang (Johns Hopkins University) to 

reduce the number of k-ponts when a user-provided k-point list is expanded
from lattice symmetry to crystal symmetry: see merge request !292
(https://gitlab.com/QEF/q-e/merge_requests/292)
This commit is contained in:
Paolo Giannozzi 2019-02-05 12:42:40 +01:00
parent a0f6e534d2
commit 929af79b43
2 changed files with 99 additions and 38 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

66
PW/src/setup.f90
View File

@ -57,7 +57,7 @@ SUBROUTINE setup()
USE symm_base, ONLY : s, t_rev, irt, nrot, nsym, invsym, nosym, &
d1,d2,d3, time_reversal, sname, set_sym_bl, &
find_sym, inverse_s, no_t_rev, fft_fact, &
allfrac
allfrac, nrot_c
USE wvfct, ONLY : nbnd, nbndx
USE control_flags, ONLY : tr2, ethr, lscf, lmd, david, lecrpa, &
isolve, niter, noinv, ts_vdw, &
@ -441,6 +441,29 @@ SUBROUTINE setup()
magnetic_sym = noncolin .AND. domag
time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym
!
IF ( nat==0 ) THEN
!
nsym=nrot
nrot_c=nsym
invsym=.true.
CALL inverse_s ( )
!
ELSE
!
! ... eliminate rotations that are not symmetry operations
!
CALL find_sym ( nat, tau, ityp, magnetic_sym, m_loc, gate )
!
! ... do not force FFT grid to be commensurate with fractional translations
!
IF ( allfrac ) fft_fact(:) = 1
!
END IF
!
! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity)
!
IF ( nosym ) nsym = 1
!
! ... Automatic generation of k-points (if required)
!
IF ( nks_start == 0 ) THEN
@ -450,18 +473,22 @@ SUBROUTINE setup()
CALL kpoint_grid_efield (at,bg, npk, &
k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk, nspin)
nosym = .TRUE.
nsym = 1
nrot_c = 1
nrot_ = 1
!
ELSE IF (lberry ) THEN
!
CALL kp_strings( nppstr, gdir, nrot_, s, bg, npk, &
CALL kp_strings( nppstr, gdir, nrot_c, s, bg, npk, &
k1, k2, k3, nk1, nk2, nk3, nkstot, xk, wk )
nosym = .TRUE.
nsym = 1
nrot_c = 1
nrot_ = 1
!
ELSE
!
CALL kpoint_grid ( nrot_,time_reversal, skip_equivalence, s, t_rev, bg,&
CALL kpoint_grid ( nrot_c,time_reversal, skip_equivalence, s, t_rev, bg,&
npk, k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk)
!
END IF
@ -491,40 +518,19 @@ SUBROUTINE setup()
nppstr_3d(gdir)=nppstr
l3dstring=.false.
nosym = .TRUE.
nsym = 1
nrot_c = 1
nrot_ = 1
!
END IF
END IF
!
IF ( nat==0 ) THEN
!
nsym=nrot
invsym=.true.
CALL inverse_s ( )
!
ELSE
!
! ... eliminate rotations that are not symmetry operations
!
CALL find_sym ( nat, tau, ityp, magnetic_sym, m_loc, gate )
!
! ... do not force FFT grid to be commensurate with fractional translations
!
IF ( allfrac ) fft_fact(:) = 1
!
END IF
!
! ... nosym: do not use any point-group symmetry (s(:,:,1) is the identity)
!
IF ( nosym ) nsym = 1
!
! ... Input k-points are assumed to be given in the IBZ of the Bravais
! ... lattice, with the full point symmetry of the lattice.
! ... If some symmetries of the lattice are missing in the crystal,
! ... "irreducible_BZ" computes the missing k-points.
! ... Input k-points are assumed to be given in the IBZ of the crystal,
! ... with the full point symmetry of the laue class of the crystal, since
! ... k = -k is always present for a uniform k-point grid.
!
IF ( .NOT. lbands ) THEN
CALL irreducible_BZ (nrot_, s, nsym, time_reversal, &
CALL irreducible_BZ (nrot_c, s, nsym, time_reversal, &
magnetic_sym, at, bg, npk, nkstot, xk, wk, t_rev)
ELSE
one = SUM (wk(1:nkstot))

71
PW/src/symm_base.f90
View File

@ -28,7 +28,7 @@ MODULE symm_base
!
PUBLIC :: s, sr, sname, ft, ftau, nrot, nsym, nsym_ns, nsym_na, t_rev, &
no_t_rev, time_reversal, irt, invs, invsym, d1, d2, d3, &
allfrac, nofrac, nosym, nosym_evc, fft_fact, spacegroup
allfrac, nofrac, nosym, nosym_evc, fft_fact, spacegroup, nrot_c
INTEGER :: &
s(3,3,48), &! symmetry matrices, in crystal axis
invs(48), &! index of inverse operation: S^{-1}_i=S(invs(i))
@ -38,8 +38,10 @@ MODULE symm_base
spacegroup = 0, &! space group index, as read from input
nsym = 1, &! total number of crystal symmetries
nsym_ns = 0, &! nonsymmorphic (fractional translation) symms
nsym_na = 0 ! excluded nonsymmorphic symmetries because
nsym_na = 0, &! excluded nonsymmorphic symmetries because
! fract. transl. is noncommensurate with FFT grid
nrot_c = 1 ! number of elements in the laue class of the
! crystal
REAL (DP) :: &
ft (3,48), &! fractional translations, in crystal axis
sr (3,3,48), &! symmetry matrices, in cartesian axis
@ -363,11 +365,9 @@ SUBROUTINE find_sym ( nat, tau, ityp, magnetic_sym, m_loc, no_z_inv )
!
IF ( magnetic_sym ) CALL sgam_at_mag ( nat, m_loc, sym )
!
! If nosym_evc is true from now on we do not use the symmetry any more
!
IF (nosym_evc) THEN
sym=.false.
sym(1)=.true.
IF (nosym) THEN
sym = .false.
sym(1) = .true.
ENDIF
!
! Here we re-order all rotations in such a way that true sym.ops
@ -375,6 +375,15 @@ SUBROUTINE find_sym ( nat, tau, ityp, magnetic_sym, m_loc, no_z_inv )
!
nsym = copy_sym ( nrot, sym )
!
! If nosym_evc is true from now on we do not use the symmetry any more
! But the laue class is still correctly found.
!
IF (nosym_evc) THEN
sym=.false.
sym(1)=.true.
nsym=1
ENDIF
!
IF ( .not. is_group ( nsym ) ) THEN
IF (i == 1) CALL infomsg ('find_sym', &
'Not a group! Trying with lower acceptance parameter...')
@ -693,7 +702,7 @@ INTEGER FUNCTION copy_sym ( nrot_, sym )
INTEGER, INTENT(in) :: nrot_
LOGICAL, INTENT(inout) :: sym(48)
!
INTEGER :: stemp(3,3), ftemp(3), ttemp, irot, jrot
INTEGER :: stemp(3,3), ftemp(3), ttemp, irot, jrot, crot
REAL(dp) :: ft_(3)
INTEGER, ALLOCATABLE :: irtemp(:)
CHARACTER(len=45) :: nametemp
@ -732,6 +741,52 @@ INTEGER FUNCTION copy_sym ( nrot_, sym )
ENDDO
sym (1:jrot) = .true.
sym (jrot+1:nrot_) = .false.
! Change the sequence to let the other sym ops of the crystal's
! Laue class follow directly after jrot (nsym). Only perform this
! when crystal symmetry is initialized for the first time.
! (Hence, "nrot == nrot_" )
! Note: non-crystal sym ops doesn't have fractional translation,
! nor irt(:,:). Hence, we don't need to swap these.
IF ( .not. all( s(:,:,jrot/2+1) == -s(:,:,1) ) .AND. &
nrot == nrot_ .AND. .not. nosym) THEN
! The crystal point group is not already a centrosymmetric group.
DO irot = 1, jrot
DO crot = jrot+1, nrot_
IF ( all( s(:,:,crot) == -s(:,:,irot) ) ) THEN
stemp = s(:,:,crot)
s(:,:,crot) = s(:,:,jrot+irot)
s(:,:,jrot+irot) = stemp
nametemp = sname(crot)
sname(crot) = sname(jrot+irot)
sname(jrot+irot) = nametemp
ttemp = t_rev(crot)
t_rev(crot) = t_rev(jrot+irot)
t_rev(jrot+irot) = ttemp
GOTO 10
ENDIF
ENDDO
! If not found the inversed one, report an error.
! set_sym_bl has problem, though rear.
CALL errore ('copy_sym', 'cannot find laue class from &
&lattice point group', irot)
10 CONTINUE
ENDDO
nrot_c = 2 * jrot
! check whether nrot_c is a correct order for a laue class
IF ( nrot_c /= 2 .AND. nrot_c /= 4 .AND. nrot_c /= 6 .AND. &
nrot_c /= 8 .AND. nrot_c /= 12 .AND. nrot_c /= 16 .AND. &
nrot_c /= 24 .AND. nrot_c /= 48 ) THEN
CALL errore ('copy_sym', 'laue group has wrong number', nrot_c)
ENDIF
ELSE
! ... when nosym = .true., nrot_c = 1.
nrot_c = jrot
ENDIF
DEALLOCATE ( irtemp )
!
copy_sym = jrot