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quantum-espresso
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The space group number, if available, should be stored with symmetry information 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13382 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-03-05 21:46:20 +00:00
parent 7812e27440
commit 2989690176
3 changed files with 9 additions and 6 deletions
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3
PW/src/input.f90
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@ -190,7 +190,7 @@ SUBROUTINE iosys()
!
USE symm_base, ONLY : no_t_rev_ => no_t_rev, nofrac, allfrac, &
nosym_ => nosym, nosym_evc_=> nosym_evc
nosym_ => nosym, nosym_evc_=> nosym_evc, spacegroup
!
USE bfgs_module, ONLY : bfgs_ndim_ => bfgs_ndim, &
trust_radius_max_ => trust_radius_max, &
@ -1310,6 +1310,7 @@ SUBROUTINE iosys()
&number',1 )
CALL sup_spacegroup(rd_pos,sp_pos,rd_for,rd_if_pos,space_group,nat,&
uniqueb,rhombohedral,origin_choice,ibrav_sg)
spacegroup = space_group
IF (ibrav==-1) THEN
ibrav=ibrav_sg
ELSEIF (ibrav /= ibrav_sg) THEN

7
PW/src/pw_restart_new.f90
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@ -77,7 +77,8 @@ MODULE pw_restart_new
is_hubbard
USE spin_orb, ONLY : lspinorb, domag
USE symm_base, ONLY : nrot, nsym, invsym, s, ft, irt, &
t_rev, sname, time_reversal, no_t_rev
t_rev, sname, time_reversal, no_t_rev,&
spacegroup
USE lsda_mod, ONLY : nspin, isk, lsda, starting_magnetization, magtot, absmag
USE noncollin_module, ONLY : angle1, angle2, i_cons, mcons, bfield, magtot_nc, &
lambda
@ -107,7 +108,7 @@ MODULE pw_restart_new
USE london_module, ONLY : scal6, lon_rcut, in_c6
USE xdm_module, ONLY : xdm_a1=>a1i, xdm_a2=>a2i
USE tsvdw_module, ONLY : vdw_isolated, vdw_econv_thr
USE input_parameters, ONLY : space_group, verbosity, calculation, ion_dynamics, starting_ns_eigenvalue, &
USE input_parameters, ONLY : verbosity, calculation, ion_dynamics, starting_ns_eigenvalue, &
vdw_corr, london, input_parameters_occupations => occupations
USE bp, ONLY : lelfield, lberry, bp_mod_el_pol => el_pol, bp_mod_ion_pol => ion_pol
!
@ -262,7 +263,7 @@ MODULE pw_restart_new
END DO symmetries_loop
END IF
END IF
CALL qexsd_init_symmetries(output%symmetries, nsym, nrot, space_group, &
CALL qexsd_init_symmetries(output%symmetries, nsym, nrot, spacegroup,&
s, ft, sname, t_rev, nat, irt,symop_2_class(1:nrot), verbosity, &
noncolin)
!

5
PW/src/symm_base.f90
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@ -28,13 +28,14 @@ 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, remove_sym
allfrac, nofrac, nosym, nosym_evc, fft_fact, spacegroup
INTEGER :: &
s(3,3,48), &! symmetry matrices, in crystal axis
invs(48), &! index of inverse operation: S^{-1}_i=S(invs(i))
ftau(3,48), &! fractional translations, in FFT coordinates
fft_fact(3), &! FFT dimensions must be multiple of fft_fact
nrot, &! number of bravais lattice symmetries
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
@ -69,7 +70,7 @@ MODULE symm_base
! ... Exported routines
!
PUBLIC :: find_sym, inverse_s, copy_sym, checkallsym, &
s_axis_to_cart, set_sym, set_sym_bl, find_sym_ifc
s_axis_to_cart, set_sym, set_sym_bl, find_sym_ifc, remove_sym
!
CONTAINS
!