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Common "symme" moved to a separate file; some cleanup. Symmetries of the 

Bravais lattice are written (but not yet read nor used) to the xml file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5125 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2008-08-22 15:53:34 +00:00
parent 5f20a5e6e6
commit 8cd13cb00b
34 changed files with 185 additions and 111 deletions
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2
CPV/cpr.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,

3
EE/make.depend
View File

@ -17,6 +17,7 @@ add_dccdil_forces.o : ../Modules/ions_base.o
add_dccdil_forces.o : ../Modules/kind.o
add_ele_corr.o : ../Modules/cell_base.o
add_ele_corr.o : ../Modules/fft_base.o
add_ele_corr.o : ../Modules/io_global.o
add_ele_corr.o : ../Modules/kind.o
add_ele_corr.o : ../Modules/mp.o
add_ele_corr.o : ../Modules/mp_global.o
@ -42,7 +43,6 @@ dvdr_tao.o : ../Modules/ions_base.o
dvdr_tao.o : ../Modules/kind.o
dvdr_tao.o : ../Modules/mp.o
dvdr_tao.o : ../Modules/mp_global.o
dvdr_tao.o : ee_mod.o
ee_mod.o : ../Modules/kind.o
gcoarse_mod.o : ../Modules/fft_types.o
gcoarse_mod.o : ../Modules/kind.o
@ -76,6 +76,7 @@ setlocalcoul.o : ee_mod.o
v_h_from_rho_r.o : ../Modules/cell_base.o
v_h_from_rho_r.o : ../Modules/constants.o
v_h_from_rho_r.o : ../Modules/control_flags.o
v_h_from_rho_r.o : ../Modules/fft_base.o
v_h_from_rho_r.o : ../Modules/kind.o
v_h_from_rho_r.o : ../Modules/mp.o
v_h_from_rho_r.o : ../Modules/mp_global.o

8
GIPAW/make.depend
View File

@ -26,6 +26,7 @@ compute_sigma.o : ../Modules/kind.o
compute_sigma.o : ../Modules/mp.o
compute_sigma.o : ../Modules/mp_global.o
compute_sigma.o : ../PW/pwcom.o
compute_sigma.o : ../PW/symme.o
compute_sigma.o : gipaw_module.o
compute_u_kq.o : ../Modules/cell_base.o
compute_u_kq.o : ../Modules/constants.o
@ -57,6 +58,7 @@ efg.o : ../PW/becmod.o
efg.o : ../PW/buffers.o
efg.o : ../PW/pwcom.o
efg.o : ../PW/scf_mod.o
efg.o : ../PW/symme.o
efg.o : gipaw_module.o
efg.o : paw_gipaw.o
g_tensor_crystal.o : ../Modules/cell_base.o
@ -71,6 +73,7 @@ g_tensor_crystal.o : ../PW/becmod.o
g_tensor_crystal.o : ../PW/buffers.o
g_tensor_crystal.o : ../PW/pwcom.o
g_tensor_crystal.o : ../PW/scf_mod.o
g_tensor_crystal.o : ../PW/symme.o
g_tensor_crystal.o : gipaw_module.o
g_tensor_crystal.o : paw_gipaw.o
gipaw_main.o : ../Modules/cell_base.o
@ -98,6 +101,7 @@ gipaw_module.o : ../PW/buffers.o
gipaw_module.o : ../PW/noncol.o
gipaw_module.o : ../PW/pwcom.o
gipaw_module.o : ../PW/scf_mod.o
gipaw_module.o : ../PW/symme.o
gipaw_module.o : paw_gipaw.o
greenfunction.o : ../Modules/io_files.o
greenfunction.o : ../Modules/io_global.o
@ -169,16 +173,18 @@ suscept_crystal.o : ../Modules/wavefunctions.o
suscept_crystal.o : ../PW/becmod.o
suscept_crystal.o : ../PW/buffers.o
suscept_crystal.o : ../PW/pwcom.o
suscept_crystal.o : ../PW/symme.o
suscept_crystal.o : gipaw_module.o
suscept_crystal.o : paw_gipaw.o
sym_cart_tensor.o : ../Modules/cell_base.o
sym_cart_tensor.o : ../Modules/kind.o
sym_cart_tensor.o : ../PW/pwcom.o
sym_cart_tensor.o : ../PW/symme.o
symmetrize_field.o : ../Modules/cell_base.o
symmetrize_field.o : ../Modules/fft_base.o
symmetrize_field.o : ../Modules/kind.o
symmetrize_field.o : ../Modules/mp_global.o
symmetrize_field.o : ../PW/pwcom.o
symmetrize_field.o : ../PW/symme.o
symmetrize_field.o : gipaw_module.o
test_sum_rule.o : ../Modules/cell_base.o
test_sum_rule.o : ../Modules/io_files.o

4
Modules/input_parameters.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,
@ -937,7 +937,7 @@ MODULE input_parameters
! if true perform in cpv conjugate gradient minimization of electron energy
INTEGER :: maxiter = 100
! man number of conjugate gradient iterations
! max number of conjugate gradient iterations
REAL(DP) :: etresh =1.0E-7_DP
! treshhold on energy

2
Modules/read_namelists.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,

26
Modules/xml_io_base.f90
View File

@ -1288,15 +1288,17 @@ MODULE xml_io_base
!
!------------------------------------------------------------------------
SUBROUTINE write_bz( num_k_points, xk, wk, k1, k2, k3, nk1, nk2, nk3, &
nks_start, xk_start, wk_start)
nks_start, xk_start, wk_start, nrot, s, sname )
!------------------------------------------------------------------------
!
INTEGER, INTENT(IN) :: num_k_points, k1, k2, k3, nk1, nk2, nk3
INTEGER, INTENT(IN) :: num_k_points, k1, k2, k3, nk1, nk2, nk3
REAL(DP), INTENT(IN) :: xk(:,:), wk(:)
INTEGER, INTENT(IN), OPTIONAL :: nks_start
INTEGER, INTENT(IN), OPTIONAL :: nks_start, nrot
REAL(DP), INTENT(IN), OPTIONAL :: xk_start(:,:), wk_start(:)
INTEGER, INTENT(IN), OPTIONAL :: s(:,:,:)
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: sname(:)
!
INTEGER :: ik
INTEGER :: ik, i
!
!
CALL iotk_write_begin( iunpun, "BRILLOUIN_ZONE" )
@ -1326,6 +1328,8 @@ MODULE xml_io_base
!
END DO
!
! ... these are k-points and weights in the Irreducible BZ
!
IF (present(nks_start).and.present(xk_start).and.present(wk_start)) THEN
CALL iotk_write_dat( iunpun, "STARTING_K-POINTS", nks_start )
!
@ -1341,6 +1345,20 @@ MODULE xml_io_base
END DO
ENDIF
!
! ... and these are all symmetries of the Bravais lattice
!
IF (present(nrot).and.present(s).and.present(sname)) THEN
DO i = 1, nrot
!
CALL iotk_write_begin( iunpun, "SYMM" // TRIM( iotk_index( i ) ) )
CALL iotk_write_attr ( attr, "NAME", TRIM(sname(i)), FIRST=.TRUE. )
CALL iotk_write_empty( iunpun, "INFO", ATTR = attr )
CALL iotk_write_dat( iunpun, "ROTATION", s(:,:,i), COLUMNS=3 )
CALL iotk_write_end( iunpun, "SYMM" // TRIM( iotk_index( i ) ) )
!
ENDDO
ENDIF
!
CALL iotk_write_end( iunpun, "BRILLOUIN_ZONE" )
!
END SUBROUTINE write_bz

13
PH/make.depend
View File

@ -364,6 +364,7 @@ dynmat0.o : ../Modules/control_flags.o
dynmat0.o : ../Modules/ions_base.o
dynmat0.o : ../Modules/kind.o
dynmat0.o : ../PW/pwcom.o
dynmat0.o : ../PW/symme.o
dynmat0.o : ph_restart.o
dynmat0.o : phcom.o
dynmat_us.o : ../Modules/cell_base.o
@ -395,6 +396,7 @@ dynmatrix.o : ../Modules/ions_base.o
dynmatrix.o : ../Modules/kind.o
dynmatrix.o : ../Modules/printout_base.o
dynmatrix.o : ../PW/pwcom.o
dynmatrix.o : ../PW/symme.o
dynmatrix.o : phcom.o
dynmatrix.o : ramanm.o
ef_shift.o : ../Modules/cell_base.o
@ -415,6 +417,7 @@ el_opt.o : ../Modules/mp.o
el_opt.o : ../Modules/mp_global.o
el_opt.o : ../PW/pwcom.o
el_opt.o : ../PW/scf_mod.o
el_opt.o : ../PW/symme.o
el_opt.o : phcom.o
el_opt.o : ramanm.o
elph.o : ../Modules/kind.o
@ -430,6 +433,7 @@ elphon.o : ../Modules/mp_global.o
elphon.o : ../Modules/uspp.o
elphon.o : ../Modules/wavefunctions.o
elphon.o : ../PW/pwcom.o
elphon.o : ../PW/symme.o
elphon.o : elph.o
elphon.o : phcom.o
find_mode_sym.o : ../Modules/constants.o
@ -604,6 +608,7 @@ phq_setup.o : ../Modules/uspp.o
phq_setup.o : ../PW/noncol.o
phq_setup.o : ../PW/pwcom.o
phq_setup.o : ../PW/scf_mod.o
phq_setup.o : ../PW/symme.o
phq_setup.o : ph_restart.o
phq_setup.o : phcom.o
phq_setup.o : ramanm.o
@ -616,6 +621,7 @@ phq_summary.o : ../Modules/ions_base.o
phq_summary.o : ../Modules/printout_base.o
phq_summary.o : ../PW/noncol.o
phq_summary.o : ../PW/pwcom.o
phq_summary.o : ../PW/symme.o
phq_summary.o : phcom.o
phq_summary.o : ramanm.o
phqscf.o : ../Modules/io_global.o
@ -686,7 +692,7 @@ q2r.o : ../Modules/mp_global.o
q_points.o : ../Modules/cell_base.o
q_points.o : ../Modules/io_global.o
q_points.o : ../Modules/kind.o
q_points.o : ../PW/pwcom.o
q_points.o : ../PW/symme.o
q_points.o : phcom.o
raman.o : ../Modules/kind.o
raman.o : ../PW/pwcom.o
@ -725,6 +731,7 @@ set_defaults_pw.o : ../Modules/parameters.o
set_defaults_pw.o : ../PW/a2fmod.o
set_defaults_pw.o : ../PW/noncol.o
set_defaults_pw.o : ../PW/pwcom.o
set_defaults_pw.o : ../PW/symme.o
set_drhoc.o : ../Modules/atom.o
set_drhoc.o : ../Modules/cell_base.o
set_drhoc.o : ../Modules/constants.o
@ -836,6 +843,7 @@ sym_dmag.o : ../Modules/cell_base.o
sym_dmag.o : ../Modules/constants.o
sym_dmag.o : ../Modules/kind.o
sym_dmag.o : ../PW/pwcom.o
sym_dmag.o : ../PW/symme.o
sym_dmag.o : phcom.o
sym_dmage.o : ../Modules/kind.o
sym_dmage.o : ../PW/pwcom.o
@ -845,6 +853,7 @@ symdvscf.o : ../Modules/cell_base.o
symdvscf.o : ../Modules/constants.o
symdvscf.o : ../Modules/kind.o
symdvscf.o : ../PW/pwcom.o
symdvscf.o : ../PW/symme.o
symdvscf.o : phcom.o
symdyn_munu.o : ../Modules/kind.o
symdynph_gq.o : ../Modules/constants.o
@ -862,7 +871,7 @@ symram.o : ../Modules/kind.o
tra_write_matrix.o : ../Modules/cell_base.o
tra_write_matrix.o : ../Modules/io_global.o
tra_write_matrix.o : ../Modules/kind.o
tra_write_matrix.o : ../PW/pwcom.o
tra_write_matrix.o : ../PW/symme.o
tra_write_matrix.o : phcom.o
transform_alphasum_nc.o : ../Modules/ions_base.o
transform_alphasum_nc.o : ../Modules/kind.o

3
PH/phq_summary.f90
View File

@ -20,12 +20,11 @@ subroutine phq_summary
!
USE ions_base, ONLY : nat, ityp, atm, tau, ntyp => nsp, amass
USE io_global, ONLY : stdout
USE char, ONLY : sname
USE cell_base, ONLY : at, bg, ibrav, alat, omega, celldm
USE klist, ONLY : lgauss, degauss, ngauss, nkstot, xk, wk
USE gvect, ONLY : ecutwfc, dual, nr1, nr2, nr3, gcutm, ngm
USE gsmooth, ONLY : doublegrid, nr1s, nr2s, nr3s, gcutms, ngms
USE symme, ONLY : s, ftau
USE symme, ONLY : s, ftau, sname
USE constants, ONLY : amconv
USE noncollin_module, ONLY : noncolin
USE spin_orb, ONLY : lspinorb, domag

7
PH/set_defaults_pw.f90
View File

@ -36,8 +36,6 @@ SUBROUTINE set_defaults_pw
USE basis, ONLY : startingwfc, &
startingpot
!
USE char, ONLY : crystal
!
USE cellmd, ONLY : calc, lmovecell
!
USE force_mod, ONLY : lforce, lstres
@ -154,7 +152,6 @@ SUBROUTINE set_defaults_pw
!
iverbosity = 0
!
crystal = ' '
calc = ' '
!
! Reset the k points
@ -197,11 +194,11 @@ SUBROUTINE setup_ph()
USE klist, ONLY : xk, wk, xqq, nks, nelec, degauss, lgauss, &
nkstot
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE symme, ONLY : s, t_rev, irt, ftau, nsym, invsym, time_reversal
USE symme, ONLY : s, t_rev, irt, ftau, nsym, invsym, &
time_reversal, sname
USE wvfct, ONLY : nbnd, nbndx
USE control_flags, ONLY : tr2, ethr, lphonon, isolve, david, &
noinv, nosym, modenum, use_para_diag
USE char, ONLY : sname
USE mp_global, ONLY : kunit
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : noncolin, m_loc

5
PH/sym_dmag.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO 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,
@ -17,8 +17,7 @@ subroutine sym_dmag (nper, irr, dmagtosym)
USE constants, ONLY: tpi
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3
USE cell_base, ONLY : at, bg
USE symme, ONLY : s, ftau, t_rev
USE char, ONLY : sname
USE symme, ONLY : s, ftau, t_rev, sname
USE lsda_mod, ONLY: nspin
use phcom
implicit none

2
PP/average.f90
View File

@ -41,7 +41,7 @@ PROGRAM average
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
USE constants, ONLY : pi
USE char, ONLY : title
USE printout_base, ONLY : title
USE io_global, ONLY : stdout
USE cell_base, ONLY : ibrav, alat, omega, celldm, tpiba, &
tpiba2, at, bg

4
PP/chdens.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2005 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO 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,
@ -23,13 +23,13 @@ SUBROUTINE chdens (filplot,plot_num)
USE constants, ONLY : pi, fpi
USE cell_base
USE ions_base, ONLY : nat, ityp, atm, ntyp => nsp, tau, zv
USE char
USE lsda_mod, ONLY: nspin
USE gvect
USE gsmooth
USE wavefunctions_module, ONLY: psic
USE io_files, ONLY: nd_nmbr
USE fft_base, ONLY: grid_scatter
USE printout_base, ONLY: title
implicit none
character (len=256), INTENT(in) :: filplot

10
PP/cubicspinsym.f90
View File

@ -1,3 +1,10 @@
!
! Copyright (C) 2008 Quantum-ESPRESSO 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 cubicspinsym(d_spin)
!-----------------------------------------------------------------------
@ -6,8 +13,7 @@ SUBROUTINE cubicspinsym(d_spin)
! lower-symmetry (excepted Hexagonal and Trigonal) bravais lattices
!
USE kinds
USE char, ONLY : sname
USE symme, ONLY : nsym
USE symme, ONLY : nsym, sname
!
IMPLICIT NONE
!

10
PP/hexspinsym.f90
View File

@ -1,3 +1,10 @@
!
! Copyright (C) 2008 Quantum-ESPRESSO 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 hexspinsym(d_spin)
!-----------------------------------------------------------------------
@ -8,8 +15,7 @@ SUBROUTINE hexspinsym(d_spin)
!
!
USE kinds
USE char, ONLY : sname
USE symme, ONLY : nsym
USE symme, ONLY : nsym, sname
!
IMPLICIT NONE
!

24
PP/make.depend
View File

@ -25,6 +25,7 @@ add_shift_us.o : ../Modules/uspp.o
add_shift_us.o : ../Modules/wavefunctions.o
add_shift_us.o : ../PW/becmod.o
add_shift_us.o : ../PW/pwcom.o
add_shift_us.o : ../PW/symme.o
addusdens1d.o : ../Modules/cell_base.o
addusdens1d.o : ../Modules/ions_base.o
addusdens1d.o : ../Modules/kind.o
@ -47,6 +48,7 @@ average.o : ../Modules/ions_base.o
average.o : ../Modules/kind.o
average.o : ../Modules/mp_global.o
average.o : ../Modules/parameters.o
average.o : ../Modules/printout_base.o
average.o : ../Modules/wavefunctions.o
average.o : ../PW/pwcom.o
average.o : ../PW/scf_mod.o
@ -81,6 +83,7 @@ chdens.o : ../Modules/kind.o
chdens.o : ../Modules/mp.o
chdens.o : ../Modules/mp_global.o
chdens.o : ../Modules/parameters.o
chdens.o : ../Modules/printout_base.o
chdens.o : ../Modules/wavefunctions.o
chdens.o : ../PW/pwcom.o
compute_ppsi.o : ../Modules/cell_base.o
@ -105,15 +108,16 @@ compute_sigma_avg.o : ../PW/pwcom.o
compute_sigma_avg.o : ../PW/scf_mod.o
cube.o : ../Modules/kind.o
cubicspinsym.o : ../Modules/kind.o
cubicspinsym.o : ../PW/pwcom.o
cubicspinsym.o : ../PW/symme.o
d_matrix_nc.o : ../Modules/cell_base.o
d_matrix_nc.o : ../Modules/kind.o
d_matrix_nc.o : ../Modules/random_numbers.o
d_matrix_nc.o : ../PW/pwcom.o
d_matrix_nc.o : ../PW/symme.o
d_matrix_so.o : ../Modules/cell_base.o
d_matrix_so.o : ../Modules/kind.o
d_matrix_so.o : ../Modules/random_numbers.o
d_matrix_so.o : ../PW/pwcom.o
d_matrix_so.o : ../PW/symme.o
dipole.o : ../Modules/basic_algebra_routines.o
dipole.o : ../Modules/cell_base.o
dipole.o : ../Modules/constants.o
@ -133,6 +137,7 @@ do_initial_state.o : ../Modules/parameters.o
do_initial_state.o : ../Modules/uspp.o
do_initial_state.o : ../PW/pwcom.o
do_initial_state.o : ../PW/scf_mod.o
do_initial_state.o : ../PW/symme.o
do_shift_ew.o : ../Modules/constants.o
do_shift_ew.o : ../Modules/kind.o
do_shift_ew.o : ../Modules/mp.o
@ -155,6 +160,7 @@ elf.o : ../Modules/mp_global.o
elf.o : ../Modules/wavefunctions.o
elf.o : ../PW/pwcom.o
elf.o : ../PW/scf_mod.o
elf.o : ../PW/symme.o
epsilon.o : ../Modules/cell_base.o
epsilon.o : ../Modules/constants.o
epsilon.o : ../Modules/io_files.o
@ -171,7 +177,7 @@ ggen1d.o : ../Modules/cell_base.o
ggen1d.o : ../Modules/kind.o
ggen1d.o : ../PW/pwcom.o
hexspinsym.o : ../Modules/kind.o
hexspinsym.o : ../PW/pwcom.o
hexspinsym.o : ../PW/symme.o
initial_state.o : ../Modules/io_files.o
initial_state.o : ../Modules/io_global.o
initial_state.o : ../Modules/ions_base.o
@ -194,6 +200,7 @@ local_dos.o : ../PW/becmod.o
local_dos.o : ../PW/noncol.o
local_dos.o : ../PW/pwcom.o
local_dos.o : ../PW/scf_mod.o
local_dos.o : ../PW/symme.o
local_dos1d.o : ../Modules/cell_base.o
local_dos1d.o : ../Modules/ions_base.o
local_dos1d.o : ../Modules/uspp.o
@ -223,6 +230,7 @@ plan_avg.o : ../Modules/io_global.o
plan_avg.o : ../Modules/ions_base.o
plan_avg.o : ../Modules/kind.o
plan_avg.o : ../Modules/mp.o
plan_avg.o : ../Modules/printout_base.o
plan_avg.o : ../Modules/uspp.o
plan_avg.o : ../Modules/wavefunctions.o
plan_avg.o : ../PW/becmod.o
@ -243,6 +251,7 @@ poormanwannier.o : ../Modules/uspp.o
poormanwannier.o : ../Modules/wavefunctions.o
poormanwannier.o : ../PW/becmod.o
poormanwannier.o : ../PW/pwcom.o
poormanwannier.o : ../PW/symme.o
postproc.o : ../Modules/cell_base.o
postproc.o : ../Modules/control_flags.o
postproc.o : ../Modules/io_files.o
@ -264,6 +273,7 @@ projwfc.o : ../Modules/ions_base.o
projwfc.o : ../Modules/kind.o
projwfc.o : ../Modules/mp.o
projwfc.o : ../Modules/mp_global.o
projwfc.o : ../Modules/printout_base.o
projwfc.o : ../Modules/ptoolkit.o
projwfc.o : ../Modules/uspp.o
projwfc.o : ../Modules/wavefunctions.o
@ -271,6 +281,7 @@ projwfc.o : ../Modules/zhpev_drv.o
projwfc.o : ../PW/becmod.o
projwfc.o : ../PW/noncol.o
projwfc.o : ../PW/pwcom.o
projwfc.o : ../PW/symme.o
projwfc.o : ../iotk/src/iotk_module.o
punch_plot.o : ../Modules/cell_base.o
punch_plot.o : ../Modules/constants.o
@ -279,6 +290,7 @@ punch_plot.o : ../Modules/fft_base.o
punch_plot.o : ../Modules/io_global.o
punch_plot.o : ../Modules/ions_base.o
punch_plot.o : ../Modules/kind.o
punch_plot.o : ../Modules/printout_base.o
punch_plot.o : ../Modules/wavefunctions.o
punch_plot.o : ../PW/noncol.o
punch_plot.o : ../PW/pwcom.o
@ -293,6 +305,7 @@ pw2casino.o : ../Modules/ions_base.o
pw2casino.o : ../Modules/kind.o
pw2casino.o : ../Modules/mp.o
pw2casino.o : ../Modules/mp_global.o
pw2casino.o : ../Modules/printout_base.o
pw2casino.o : ../Modules/uspp.o
pw2casino.o : ../Modules/wavefunctions.o
pw2casino.o : ../PW/becmod.o
@ -309,8 +322,10 @@ pw2gw.o : ../Modules/mp.o
pw2gw.o : ../Modules/mp_global.o
pw2gw.o : ../Modules/mp_wave.o
pw2gw.o : ../Modules/parallel_include.o
pw2gw.o : ../Modules/printout_base.o
pw2gw.o : ../Modules/wavefunctions.o
pw2gw.o : ../PW/pwcom.o
pw2gw.o : ../PW/symme.o
pw2wannier90.o : ../Modules/cell_base.o
pw2wannier90.o : ../Modules/constants.o
pw2wannier90.o : ../Modules/control_flags.o
@ -357,6 +372,7 @@ stm.o : ../Modules/mp_global.o
stm.o : ../Modules/wavefunctions.o
stm.o : ../PW/pwcom.o
stm.o : ../PW/scf_mod.o
stm.o : ../PW/symme.o
stop_pp.o : ../Modules/control_flags.o
stop_pp.o : ../Modules/io_files.o
stop_pp.o : ../Modules/mp.o
@ -375,6 +391,7 @@ sym_band.o : ../Modules/wavefunctions.o
sym_band.o : ../PW/becmod.o
sym_band.o : ../PW/noncol.o
sym_band.o : ../PW/pwcom.o
sym_band.o : ../PW/symme.o
voronoy.o : ../Modules/cell_base.o
voronoy.o : ../Modules/constants.o
voronoy.o : ../Modules/fft_scalar.o
@ -383,6 +400,7 @@ voronoy.o : ../Modules/io_global.o
voronoy.o : ../Modules/ions_base.o
voronoy.o : ../Modules/kind.o
voronoy.o : ../Modules/mp_global.o
voronoy.o : ../Modules/printout_base.o
voronoy.o : ../PW/pwcom.o
voronoy.o : ../PW/scf_mod.o
wfdd.o : ../Modules/constants.o

2
PP/plan_avg.f90
View File

@ -13,7 +13,7 @@ PROGRAM do_plan_avg
! calculate planar averages of each wavefunction
!
USE kinds, ONLY : DP
USE char, ONLY : title
USE printout_base, ONLY: title
USE cell_base, ONLY : ibrav, celldm, at
USE gvect, ONLY : nrx1, nrx2, nrx3, nr1, nr2, nr3, gcutm, dual, ecutwfc
USE klist, ONLY : nkstot, xk

6
PP/projwfc.f90
View File

@ -249,7 +249,7 @@ SUBROUTINE projwave( filproj, lsym )
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE char, ONLY : title
USE printout_base, ONLY: title
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc
USE cell_base
@ -711,7 +711,7 @@ SUBROUTINE projwave_nc(filproj, lsym )
USE io_global, ONLY : stdout, ionode
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc
USE char, ONLY : title
USE printout_base, ONLY: title
USE cell_base
USE constants, ONLY: rytoev, eps4
USE gvect
@ -1890,7 +1890,7 @@ SUBROUTINE pprojwave( filproj, lsym )
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE char, ONLY : title
USE printout_base, ONLY: title
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc
USE cell_base

2
PP/punch_plot.f90
View File

@ -46,7 +46,7 @@ SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, &
USE constants, ONLY : rytoev
USE cell_base, ONLY : at, bg, omega, alat, celldm, ibrav
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm
USE char, ONLY : title
USE printout_base, ONLY : title
USE extfield, ONLY : tefield, dipfield
USE gvect
USE klist, ONLY : nks, nkstot, xk

2
PP/pw2casino.f90
View File

@ -62,7 +62,7 @@ SUBROUTINE compute_casino
USE kinds, ONLY: DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm
USE cell_base, ONLY: omega, alat, tpiba2, at, bg
USE char, ONLY: title
USE printout_base, ONLY: title ! title of the run
USE constants, ONLY: tpi, e2
USE ener, ONLY: ewld, ehart, etxc, vtxc, etot, etxcc, demet, ef
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &

2
PP/pw2gw.f90
View File

@ -92,7 +92,7 @@ SUBROUTINE compute_gw( use_gmaps )
USE kinds, ONLY : DP, sgl
USE constants, ONLY : eps8, pi, AUTOEV
USE cell_base, ONLY : alat, tpiba2, at, bg, omega
USE char, ONLY : title
USE printout_base, ONLY: title
USE symme, ONLY : s, nsym
USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, wg, et
USE control_flags, ONLY : gamma_only

3
PP/sym_band.f90
View File

@ -21,8 +21,7 @@ SUBROUTINE sym_band(filband, spin_component, firstk, lastk)
USE wvfct, ONLY : et, nbnd, npwx, npw, igk, g2kin
USE klist, ONLY : xk, nks, nkstot
USE io_files, ONLY : nwordwfc, iunwfc
USE symme, ONLY : s, ftau, nsym, t_rev
USE char, ONLY : sname
USE symme, ONLY : s, ftau, nsym, t_rev, sname
USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
char_mat, name_rap, name_class, gname, ir_ram
USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, &

2
PP/voronoy.f90
View File

@ -32,7 +32,7 @@ PROGRAM voronoy
USE constants, ONLY : pi
USE io_global, ONLY : stdout
USE kinds
USE char, ONLY : title
USE printout_base, ONLY: title
USE cell_base, ONLY : ibrav, celldm, at, bg, alat, omega, tpiba, tpiba2
USE ions_base, ONLY : atm, zv, nat, tau, ityp, ntyp=>nsp
USE lsda_mod, ONLY : nspin

1
PW/Makefile
View File

@ -208,6 +208,7 @@ sum_band.o \
sumkg.o \
sumkt.o \
summary.o \
symme.o \
symmetrize_at.o \
symrho.o \
symrho_mag.o \

4
PW/input.f90
View File

@ -51,8 +51,7 @@ SUBROUTINE iosys()
startingwfc_ => startingwfc, &
startingpot_ => startingpot
!
USE char, ONLY : title_ => title, &
crystal
USE printout_base, ONLY : title_ => title
!
USE cellmd, ONLY : cmass, omega_old, at_old, ntcheck, &
cell_factor_ => cell_factor , &
@ -1542,7 +1541,6 @@ SUBROUTINE iosys()
!
input_drho = ' '
output_drho = ' '
crystal = ' '
!
RETURN
!

29
PW/make.depend
View File

@ -2,6 +2,7 @@ a2fmod.o : ../Modules/io_global.o
a2fmod.o : ../Modules/ions_base.o
a2fmod.o : ../Modules/kind.o
a2fmod.o : pwcom.o
a2fmod.o : symme.o
add_bfield.o : ../Modules/cell_base.o
add_bfield.o : ../Modules/constants.o
add_bfield.o : ../Modules/io_global.o
@ -215,6 +216,7 @@ clean_pw.o : noncol.o
clean_pw.o : paw_init.o
clean_pw.o : pwcom.o
clean_pw.o : scf_mod.o
clean_pw.o : symme.o
close_files.o : ../Modules/control_flags.o
close_files.o : ../Modules/io_files.o
close_files.o : ../Modules/mp.o
@ -304,7 +306,7 @@ cubicsym.o : ../Modules/kind.o
d_matrix.o : ../Modules/cell_base.o
d_matrix.o : ../Modules/kind.o
d_matrix.o : ../Modules/random_numbers.o
d_matrix.o : pwcom.o
d_matrix.o : symme.o
data_structure.o : ../Modules/cell_base.o
data_structure.o : ../Modules/control_flags.o
data_structure.o : ../Modules/fft_base.o
@ -385,6 +387,7 @@ dynamics_module.o : ../Modules/ions_base.o
dynamics_module.o : ../Modules/kind.o
dynamics_module.o : ../Modules/random_numbers.o
dynamics_module.o : pwcom.o
dynamics_module.o : symme.o
efermig.o : ../Modules/constants.o
efermig.o : ../Modules/io_global.o
efermig.o : ../Modules/kind.o
@ -441,6 +444,7 @@ exx.o : ../Modules/parallel_include.o
exx.o : ../Modules/wavefunctions.o
exx.o : buffers.o
exx.o : pwcom.o
exx.o : symme.o
exx_loop.o : ../Modules/cell_base.o
exx_loop.o : ../Modules/check_stop.o
exx_loop.o : ../Modules/constants.o
@ -499,6 +503,7 @@ force_hub.o : becmod.o
force_hub.o : buffers.o
force_hub.o : pwcom.o
force_hub.o : scf_mod.o
force_hub.o : symme.o
force_lc.o : ../Modules/constants.o
force_lc.o : ../Modules/kind.o
force_lc.o : ../Modules/mp.o
@ -516,6 +521,7 @@ force_us.o : becmod.o
force_us.o : buffers.o
force_us.o : noncol.o
force_us.o : pwcom.o
force_us.o : symme.o
forces.o : ../EE/ee_mod.o
forces.o : ../Modules/cell_base.o
forces.o : ../Modules/control_flags.o
@ -526,6 +532,7 @@ forces.o : ../Modules/mp_global.o
forces.o : ../Modules/uspp.o
forces.o : pwcom.o
forces.o : scf_mod.o
forces.o : symme.o
forces_bp_efield.o : ../Modules/cell_base.o
forces_bp_efield.o : ../Modules/constants.o
forces_bp_efield.o : ../Modules/io_files.o
@ -724,6 +731,7 @@ input.o : ../Modules/metadyn_vars.o
input.o : ../Modules/mp.o
input.o : ../Modules/mp_global.o
input.o : ../Modules/path_variables.o
input.o : ../Modules/printout_base.o
input.o : ../Modules/read_cards.o
input.o : ../Modules/read_namelists.o
input.o : a2fmod.o
@ -818,6 +826,7 @@ move_ions.o : ../Modules/mp.o
move_ions.o : ../Modules/mp_global.o
move_ions.o : dynamics_module.o
move_ions.o : pwcom.o
move_ions.o : symme.o
multable.o : ../Modules/kind.o
n_plane_waves.o : ../Modules/kind.o
n_plane_waves.o : ../Modules/mp.o
@ -833,6 +842,7 @@ new_ns.o : ../Modules/uspp.o
new_ns.o : ../Modules/wavefunctions.o
new_ns.o : buffers.o
new_ns.o : pwcom.o
new_ns.o : symme.o
newd.o : ../Modules/cell_base.o
newd.o : ../Modules/control_flags.o
newd.o : ../Modules/ions_base.o
@ -918,6 +928,7 @@ paw_onecenter.o : ../Modules/paw_variables.o
paw_onecenter.o : ../Modules/radial_grids.o
paw_onecenter.o : ../Modules/uspp.o
paw_onecenter.o : pwcom.o
paw_onecenter.o : symme.o
potinit.o : ../Modules/cell_base.o
potinit.o : ../Modules/constants.o
potinit.o : ../Modules/control_flags.o
@ -975,6 +986,7 @@ pw_restart.o : ../Modules/mp.o
pw_restart.o : ../Modules/mp_global.o
pw_restart.o : ../Modules/parser.o
pw_restart.o : ../Modules/paw_variables.o
pw_restart.o : ../Modules/printout_base.o
pw_restart.o : ../Modules/recvec.o
pw_restart.o : ../Modules/version.o
pw_restart.o : ../Modules/wavefunctions.o
@ -985,13 +997,14 @@ pw_restart.o : io_rho_xml.o
pw_restart.o : noncol.o
pw_restart.o : pwcom.o
pw_restart.o : scf_mod.o
pw_restart.o : symme.o
pwcom.o : ../Modules/cell_base.o
pwcom.o : ../Modules/constants.o
pwcom.o : ../Modules/kind.o
pwcom.o : ../Modules/parameters.o
pwcom.o : ../Modules/printout_base.o
pwcom.o : ../Modules/recvec.o
pwcom.o : ../Modules/uspp.o
pwcom.o : symme.o
pwscf.o : ../Modules/check_stop.o
pwscf.o : ../Modules/control_flags.o
pwscf.o : ../Modules/io_files.o
@ -1047,6 +1060,7 @@ read_file.o : paw_onecenter.o
read_file.o : pw_restart.o
read_file.o : pwcom.o
read_file.o : scf_mod.o
read_file.o : symme.o
read_pseudo.o : ../Modules/atom.o
read_pseudo.o : ../Modules/constants.o
read_pseudo.o : ../Modules/functionals.o
@ -1241,6 +1255,7 @@ setup.o : exx.o
setup.o : noncol.o
setup.o : pw_restart.o
setup.o : pwcom.o
setup.o : symme.o
setupkpt.o : ../Modules/kind.o
sgam_at.o : ../Modules/io_global.o
sgam_at.o : ../Modules/kind.o
@ -1302,6 +1317,7 @@ stres_hub.o : ../Modules/ions_base.o
stres_hub.o : ../Modules/kind.o
stres_hub.o : pwcom.o
stres_hub.o : scf_mod.o
stres_hub.o : symme.o
stres_knl.o : ../Modules/cell_base.o
stres_knl.o : ../Modules/constants.o
stres_knl.o : ../Modules/control_flags.o
@ -1313,6 +1329,7 @@ stres_knl.o : ../Modules/wavefunctions.o
stres_knl.o : buffers.o
stres_knl.o : noncol.o
stres_knl.o : pwcom.o
stres_knl.o : symme.o
stres_loc.o : ../Modules/atom.o
stres_loc.o : ../Modules/cell_base.o
stres_loc.o : ../Modules/control_flags.o
@ -1344,6 +1361,7 @@ stress.o : ../Modules/kind.o
stress.o : noncol.o
stress.o : pwcom.o
stress.o : scf_mod.o
stress.o : symme.o
struct_fact.o : ../Modules/constants.o
struct_fact.o : ../Modules/kind.o
sum_band.o : ../Modules/cell_base.o
@ -1365,6 +1383,7 @@ sum_band.o : noncol.o
sum_band.o : paw_onecenter.o
sum_band.o : pwcom.o
sum_band.o : scf_mod.o
sum_band.o : symme.o
sumkg.o : ../Modules/kind.o
sumkg.o : ../Modules/mp.o
sumkg.o : ../Modules/mp_global.o
@ -1382,15 +1401,18 @@ summary.o : ../Modules/ions_base.o
summary.o : ../Modules/kind.o
summary.o : ../Modules/mp.o
summary.o : ../Modules/mp_global.o
summary.o : ../Modules/printout_base.o
summary.o : ../Modules/uspp.o
summary.o : noncol.o
summary.o : pwcom.o
summary.o : symme.o
symme.o : ../Modules/kind.o
symmetrize_at.o : ../Modules/io_global.o
symmetrize_at.o : ../Modules/kind.o
symmetrize_at.o : pwcom.o
symrho.o : ../Modules/kind.o
symrho_mag.o : ../Modules/kind.o
symrho_mag.o : pwcom.o
symrho_mag.o : symme.o
symscalar.o : ../Modules/kind.o
symtns.o : ../Modules/kind.o
symvect.o : ../Modules/kind.o
@ -1631,7 +1653,6 @@ scale_h.o : ../include/f_defs.h
set_rhoc.o : ../include/f_defs.h
setlocal.o : ../include/f_defs.h
setup.o : ../include/f_defs.h
sgama.o : ../include/f_defs.h
smallg_q.o : ../include/f_defs.h
stres_cc.o : ../include/f_defs.h
stres_ewa.o : ../include/f_defs.h

14
PW/pw_restart.f90
View File

@ -95,8 +95,8 @@ MODULE pw_restart
Hubbard_U, Hubbard_alpha
USE paw_variables, ONLY : okpaw, ddd_paw
USE spin_orb, ONLY : lspinorb, domag
USE symme, ONLY : nsym, invsym, s, ftau, irt, t_rev
USE char, ONLY : sname
USE symme, ONLY : nrot, nsym, invsym, s, ftau, irt, &
t_rev, sname
USE lsda_mod, ONLY : nspin, isk, lsda, starting_magnetization
USE noncollin_module, ONLY : angle1, angle2, i_cons, mcons, bfield, &
lambda
@ -384,7 +384,7 @@ MODULE pw_restart
!-------------------------------------------------------------------------------
!
CALL write_bz( num_k_points, xk, wk, k1, k2, k3, nk1, nk2, nk3, &
nks_start, xk_start, wk_start )
nks_start, xk_start, wk_start, nrot, s, sname )
!
!-------------------------------------------------------------------------------
! ... PHONON
@ -1388,7 +1388,7 @@ MODULE pw_restart
!------------------------------------------------------------------------
!
USE constants, ONLY : pi
USE char, ONLY : title, crystal
USE printout_base, ONLY: title
USE cell_base, ONLY : ibrav, alat, symm_type, at, bg, celldm
USE cell_base, ONLY : tpiba, tpiba2, omega
!
@ -1508,9 +1508,6 @@ MODULE pw_restart
CALL mp_bcast( at, ionode_id, intra_image_comm )
CALL mp_bcast( bg, ionode_id, intra_image_comm )
!
! ... crystal is always set to empty string (see PW/input.f90)
!
crystal = ' '
title = ' '
!
lcell_read = .TRUE.
@ -1666,8 +1663,7 @@ MODULE pw_restart
SUBROUTINE read_symmetry( dirname, ierr )
!------------------------------------------------------------------------
!
USE symme, ONLY : nsym, invsym, s, ftau, irt, t_rev
USE char, ONLY : sname
USE symme, ONLY : nsym, invsym, s, ftau, irt, t_rev, sname
USE gvect, ONLY : nr1, nr2, nr3
!
IMPLICIT NONE

44
PW/pwcom.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2007 Quantum-ESPRESSO group
! Copyright (C) 2001-2008 Quantum-ESPRESSO 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,
@ -190,32 +190,6 @@ MODULE ktetra
END MODULE ktetra
!
!
MODULE symme
!
USE kinds, ONLY : DP
!
! ... The variables needed to describe the symmetry properties
!
SAVE
!
INTEGER :: &
s(3,3,48), &! simmetry matrices
ftau(3,48), &! fractional translations
nsym ! number of symmetries
INTEGER :: &
t_rev(48) = 0 ! time reversal flag, for noncolinear magnetisation
INTEGER, ALLOCATABLE :: &
irt(:,:) ! symmetric atom for each atom and sym.op.
LOGICAL :: &
time_reversal=.true., &! if .TRUE. the system has time_reversal symmetry
invsym ! if .TRUE. the system has inversion symmetry
REAL(DP),TARGET :: &
d1(3,3,48), &! matrices for rotating spherical
d2(5,5,48), &! harmonics (d1 for l=1, ...)
d3(7,7,48) !
!
END MODULE symme
MODULE rap_point_group
!
USE kinds, ONLY : DP
@ -409,21 +383,6 @@ MODULE cellmd
END MODULE cellmd
!
!
!
MODULE char
!
! ... The names of the system and of the symmetries
!
USE printout_base, ONLY: title ! title of the run
!
SAVE
!
CHARACTER(LEN=20) :: crystal ! type of the solid
CHARACTER(LEN=45) :: sname(48) ! name of the symmetries
!
END MODULE char
!
!
MODULE us
!
! ... These parameters are needed with the US pseudopotentials
@ -618,7 +577,6 @@ MODULE pwcom
USE force_mod
USE relax
USE cellmd
USE char
USE us
USE ldaU
USE extfield

10
PW/setup.f90
View File

@ -24,7 +24,8 @@ SUBROUTINE setup()
! ... ethr convergence threshold for iterative diagonalization
! ... 2) finds actual crystal symmetry:
! ... s symmetry matrices in the direct lattice vectors basis
! ... nsym total number of symmetry operations
! ... nsym number of crystal symmetry operations
! ... nrot number of lattice symmetry operations
! ... ftau fractionary translations
! ... irt for each atom gives the corresponding symmetric
! ... invsym if true the system has inversion symmetry
@ -54,8 +55,8 @@ SUBROUTINE setup()
USE electrons_base, ONLY : set_nelup_neldw
USE ktetra, ONLY : nk1, nk2, nk3, k1, k2, k3, &
tetra, ntetra, ltetra
USE symme, ONLY : s, t_rev, irt, ftau, nsym, invsym, d1,d2,d3, &
time_reversal
USE symme, ONLY : s, t_rev, irt, ftau, nrot, nsym, invsym, &
d1,d2,d3, time_reversal, sname
USE wvfct, ONLY : nbnd, nbndx
USE control_flags, ONLY : tr2, ethr, lscf, lmd, lpath, david, &
isolve, niter, noinv, nosym, lbands, &
@ -67,7 +68,6 @@ SUBROUTINE setup()
Hubbard_l, Hubbard_alpha, Hubbard_lmax
USE bp, ONLY : gdir, lberry, nppstr, lelfield, nx_el, nppstr_3d,l3dstring
USE fixed_occ, ONLY : f_inp, tfixed_occ
USE char, ONLY : sname
USE funct, ONLY : set_dft_from_name
USE mp_global, ONLY : nimage, kunit
USE spin_orb, ONLY : lspinorb, domag
@ -87,7 +87,7 @@ SUBROUTINE setup()
!
IMPLICIT NONE
!
INTEGER :: na, nt, input_nks, nrot, irot, isym, tipo, is, nb, ierr, ibnd, ik
INTEGER :: na, nt, input_nks, irot, isym, tipo, is, nb, ierr, ibnd, ik
LOGICAL :: minus_q, magnetic_sym
REAL(DP) :: iocc, ionic_charge
!

4
PW/summary.f90
View File

@ -19,10 +19,10 @@ SUBROUTINE summary()
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE printout_base, ONLY: title
USE constants, ONLY : amconv
USE cell_base, ONLY : alat, ibrav, omega, at, bg, celldm
USE ions_base, ONLY : nat, atm, zv, tau, ntyp => nsp, ityp
USE char, ONLY : title, sname
USE cellmd, ONLY : calc, cmass
USE ions_base, ONLY : amass
USE gvect, ONLY : nr1, nr2, nr3, dual, ecutwfc, ecfixed, q2sigma, &
@ -34,7 +34,7 @@ SUBROUTINE summary()
USE klist, ONLY : degauss, ngauss, lgauss, nkstot, xk, wk, &
nelec, nelup, neldw, two_fermi_energies
USE ktetra, ONLY : ltetra
USE symme, ONLY : nsym, invsym, s, t_rev, ftau
USE symme, ONLY : nsym, invsym, s, t_rev, ftau, sname
USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
char_mat, name_rap, name_class, gname, ir_ram
USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, which_irr_so, &

36
PW/symme.f90 Normal file
View File

@ -0,0 +1,36 @@
!
! Copyright (C) 2008 Quantum-ESPRESSO 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 .
!
!--------------------------------------------------------------------------
!
MODULE symme
!
USE kinds, ONLY : DP
!
! ... The variables needed to describe the symmetry properties
!
SAVE
!
INTEGER :: &
s(3,3,48), &! simmetry matrices
ftau(3,48), &! fractional translations
nrot, &! number of bravais lattice symmetries
nsym ! number of crystal symmetries
INTEGER :: &
t_rev(48) = 0 ! time reversal flag, for noncolinear magnetisation
INTEGER, ALLOCATABLE :: &
irt(:,:) ! symmetric atom for each atom and sym.op.
LOGICAL :: &
time_reversal=.true., &! if .TRUE. the system has time_reversal symmetry
invsym ! if .TRUE. the system has inversion symmetry
REAL(DP),TARGET :: &
d1(3,3,48), &! matrices for rotating spherical
d2(5,5,48), &! harmonics (d1 for l=1, ...)
d3(7,7,48) !
CHARACTER(LEN=45) :: sname(48) ! name of the symmetries
!
END MODULE symme

5
PW/symrho_mag.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO 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,
@ -15,8 +15,7 @@ subroutine symrho_mag (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
!
#include "f_defs.h"
USE kinds
USE CHAR, ONLY : sname
USE symme,ONLY : t_rev
USE symme,ONLY : t_rev, sname
implicit none
!
! first the dummy variables

3
XSpectra/make.depend
View File

@ -9,6 +9,7 @@ init_xspectra_ldau.o : ../Modules/uspp.o
init_xspectra_ldau.o : ../PW/becmod.o
init_xspectra_ldau.o : ../PW/noncol.o
init_xspectra_ldau.o : ../PW/pwcom.o
init_xspectra_ldau.o : ../PW/symme.o
init_xspectra_ldau.o : xspectra_mod.o
ipoolscatter.o : ../Modules/kind.o
ipoolscatter.o : ../Modules/mp.o
@ -43,6 +44,7 @@ read_file_xspectra.o : ../PW/paw_onecenter.o
read_file_xspectra.o : ../PW/pw_restart.o
read_file_xspectra.o : ../PW/pwcom.o
read_file_xspectra.o : ../PW/scf_mod.o
read_file_xspectra.o : ../PW/symme.o
xspectra.o : ../GIPAW/paw_gipaw.o
xspectra.o : ../Modules/atom.o
xspectra.o : ../Modules/cell_base.o
@ -65,6 +67,7 @@ xspectra.o : ../PW/becmod.o
xspectra.o : ../PW/noncol.o
xspectra.o : ../PW/pwcom.o
xspectra.o : ../PW/scf_mod.o
xspectra.o : ../PW/symme.o
xspectra.o : radin_mod.o
xspectra.o : xspectra_mod.o
xspectra_mod.o : ../GIPAW/paw_gipaw.o

1
clib/make.depend
View File

@ -1,5 +1,6 @@
c_mkdir.o : ../include/c_defs.h
cptimer.o : ../include/c_defs.h
eval_infix.o : ../include/c_defs.h
fft_stick.o : ../include/c_defs.h
fft_stick.o : fftw.c
fftw.o :

3
upftools/make.depend
View File

@ -1,4 +1,6 @@
any2upf.o : write_upf.o
casino2upf.o : ../Modules/functionals.o
casino2upf.o : ../Modules/kind.o
casino2upf.o : write_upf.o
cpmd2upf.o : write_upf.o
fhi2upf.o : ../Modules/constants.o
@ -25,6 +27,7 @@ virtual.o : ../Modules/splinelib.o
virtual.o : read_upf.o
virtual.o : write_upf.o
any2upf.o : ../include/f_defs.h
casino2upf.o : ../include/f_defs.h
cpmd2upf.o : ../include/f_defs.h
fhi2upf.o : ../include/f_defs.h
ncpp2upf.o : ../include/f_defs.h