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Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced 

by "cryst_to_cart" (pelase check for unintended side effects)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6303 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-01-16 06:43:54 +00:00
parent 8c284bd324
commit a57597c9c6
12 changed files with 38 additions and 139 deletions
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13
GIPAW/symmetrize_field.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2008-2010 Quantum ESPRESSO and GIPAW 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,
@ -100,15 +100,6 @@ SUBROUTINE psymmetrize_field(field, iflag)
deallocate(aux)
END SUBROUTINE psymmetrize_field
!
! 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 syme2 (dvsym, iflag)
@ -116,7 +107,7 @@ subroutine syme2 (dvsym, iflag)
!
!
use kinds, only : DP
USE symme, ONLY : s, nsym, ftau
USE symme, ONLY : s, nsym, ftau, crys_to_cart
use pwcom
implicit none

2
GIPAW/write_tensor_field.f90
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@ -122,7 +122,7 @@ subroutine xsf_vector_3d(v, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
x(2) = dble(i2)/dble(nr2)
x(3) = dble(i3)/dble(nr3)
! crystal to cartesian
call trnvect (x, at, bg, 1)
call cryst_to_cart (1, x, bg, 1)
x = x * alat * BOHR_RADIUS_ANGS
write(ounit,'(''X '',3x,3f15.9,2x,3e12.4)') x, v(i1,i2,i3,1:3)
enddo

2
PH/set_irr.f90
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@ -121,7 +121,7 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
!call write_matrix('symmetrized matrix',wdyn,nat)
!
! Diagonalize the symmetrized random matrix.
! Transform the symmetryzed matrix, currently in crystal coordinates,
! Transform the symmetrized matrix, currently in crystal coordinates,
! in cartesian coordinates.
!
do na = 1, nat

58
PH/symdvscf.f90
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@ -26,27 +26,13 @@ subroutine symdvscf (nper, irr, dvtosym)
! the representation under conside
complex(DP) :: dvtosym (nrx1, nrx2, nrx3, nspin_mag, nper)
! the potential to symmetriz
! the potential to be symmetrized
integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, &
irot
! counter on spin polarizations
!
! the rotated points
!
!
! counter on mesh points
!
! counter on perturbations
! counter on perturbations
! counter on polarizations
! counter on symmetries
! the rotation
real(DP) :: g1 (48), g2 (48), g3 (48), in1, in2, in3
! used to construct the phases
! auxiliary variables
! counters
real(DP) :: gf(3), n(3)
! temp variables
complex(DP), allocatable :: dvsym (:,:,:,:)
! the symmetrized potential
complex(DP) :: aux2, term (3, 48), phase (48)
@ -61,21 +47,14 @@ subroutine symdvscf (nper, irr, dvtosym)
!
! if necessary we symmetrize with respect to S(irotmq)*q = -q + Gi
!
in1 = tpi / DBLE (nr1)
in2 = tpi / DBLE (nr2)
in3 = tpi / DBLE (nr3)
n(1) = tpi / DBLE (nr1)
n(2) = tpi / DBLE (nr2)
n(3) = tpi / DBLE (nr3)
if (minus_q) then
g1 (1) = 0.d0
g2 (1) = 0.d0
g3 (1) = 0.d0
do ipol = 1, 3
g1 (1) = g1 (1) + gimq (ipol) * in1 * at (ipol, 1)
g2 (1) = g2 (1) + gimq (ipol) * in2 * at (ipol, 2)
g3 (1) = g3 (1) + gimq (ipol) * in3 * at (ipol, 3)
enddo
term (1, 1) = CMPLX(cos (g1 (1) ), sin (g1 (1) ) ,kind=DP)
term (2, 1) = CMPLX(cos (g2 (1) ), sin (g2 (1) ) ,kind=DP)
term (3, 1) = CMPLX(cos (g3 (1) ), sin (g3 (1) ) ,kind=DP)
gf(:) = gimq (1) * at (1, :) * n(:) + &
gimq (2) * at (2, :) * n(:) + &
gimq (3) * at (3, :) * n(:)
term (:, 1) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP)
do is = 1, nspin_lsda
phase (1) = (1.d0, 0.d0)
do k = 1, nr3
@ -118,17 +97,10 @@ subroutine symdvscf (nper, irr, dvtosym)
! Here we symmetrize with respect to the small group of q
!
do isym = 1, nsymq
g1 (isym) = 0.d0
g2 (isym) = 0.d0
g3 (isym) = 0.d0
do ipol = 1, 3
g1 (isym) = g1 (isym) + gi (ipol, isym) * in1 * at (ipol, 1)
g2 (isym) = g2 (isym) + gi (ipol, isym) * in2 * at (ipol, 2)
g3 (isym) = g3 (isym) + gi (ipol, isym) * in3 * at (ipol, 3)
enddo
term (1, isym) = CMPLX(cos (g1 (isym) ), sin (g1 (isym) ) ,kind=DP)
term (2, isym) = CMPLX(cos (g2 (isym) ), sin (g2 (isym) ) ,kind=DP)
term (3, isym) = CMPLX(cos (g3 (isym) ), sin (g3 (isym) ) ,kind=DP)
gf(:) = gi (1,isym) * at (1, :) * n(:) + &
gi (2,isym) * at (2, :) * n(:) + &
gi (3,isym) * at (3, :) * n(:)
term (:, isym) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP)
enddo
do is = 1, nspin_lsda

6
PP/pw2wannier90.f90
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@ -396,7 +396,7 @@ subroutine setup_nnkp
do ik=1, iknum
do ib = 1, nnb
g_(:) = REAL( g_kpb(:,ik,ib) )
call trnvect (g_, at, bg, 1)
call cryst_to_cart (1, g_, bg, 1)
gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3)
ig_(ik,ib) = 0
ig = 1
@ -728,7 +728,7 @@ subroutine read_nnkp
do ik=1, iknum
do ib = 1, nnb
g_(:) = REAL( g_kpb(:,ik,ib) )
call trnvect (g_, at, bg, 1)
call cryst_to_cart (1, g_, bg, 1)
gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3)
ig_(ik,ib) = 0
ig = 1
@ -913,7 +913,7 @@ subroutine compute_mmn
ikp = kpb(ik,ib)
!
g_(:) = REAL( g_kpb(:,ik,ib) )
call trnvect (g_, at, bg, 1)
call cryst_to_cart (1, g_, bg, 1)
dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik)
qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind)
enddo

1
PW/Makefile
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@ -211,7 +211,6 @@ tabd.o \
transform_becsum_so.o \
transform_becsum_nc.o \
trnvecc.o \
trnvect.o \
tweights.o \
update_pot.o \
usnldiag.o \

2
PW/forces_bp_efield.f90
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@ -684,7 +684,7 @@ SUBROUTINE forces_us_efield(forces_bp, pdir, e_field)
sigmaion(:,:)=0.d0
if(.not.l3dstring ) return
pol_cry(:)=ion_pol(:)
call trnvect (pol_cry, at, bg, -1)
call cryst_to_cart (1, pol_cry, at, -1)
do ipol=1,3
do i=1,3
do j=1,3

1
PW/make.depend
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@ -1454,7 +1454,6 @@ transform_becsum_so.o : ../Modules/uspp.o
transform_becsum_so.o : noncol.o
transform_becsum_so.o : pwcom.o
trnvecc.o : ../Modules/kind.o
trnvect.o : ../Modules/kind.o
tweights.o : ../Modules/kind.o
update_pot.o : ../Modules/cell_base.o
update_pot.o : ../Modules/constants.o

2
PW/new_ns.f90
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@ -140,7 +140,7 @@ SUBROUTINE new_ns(ns)
ENDDO
ENDDO
! symmetryze the quantities nr -> ns
! symmetrize the quantities nr -> ns
DO na = 1, nat
nt = ityp (na)
IF (Hubbard_U(nt).NE.0.d0 .OR. Hubbard_alpha(nt).NE.0.d0) THEN

24
PW/paw_onecenter.f90
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@ -254,10 +254,10 @@ SUBROUTINE PAW_symmetrize(becsum)
! represented in a simple but not general way.
! I will fix this when everything works.
REAL(DP), TARGET :: d0(1,1,48)
TYPE symmetryzation_tensor
TYPE symmetrization_tensor
REAL(DP),POINTER :: d(:,:,:)
END TYPE symmetryzation_tensor
TYPE(symmetryzation_tensor) :: D(0:3)
END TYPE symmetrization_tensor
TYPE(symmetrization_tensor) :: D(0:3)
IF( nsym==1 ) RETURN
d0(1,1,:) = 1._dp
@ -1623,10 +1623,10 @@ SUBROUTINE PAW_desymmetrize(dbecsum)
! represented in a simple but not general way.
! I will fix this when everything works.
REAL(DP), TARGET :: d0(1,1,48)
TYPE symmetryzation_tensor
TYPE symmetrization_tensor
REAL(DP),POINTER :: d(:,:,:)
END TYPE symmetryzation_tensor
TYPE(symmetryzation_tensor) :: D(0:3)
END TYPE symmetrization_tensor
TYPE(symmetrization_tensor) :: D(0:3)
IF( nsym == 1 ) RETURN
d0(1,1,:) = 1._dp
@ -1783,10 +1783,10 @@ SUBROUTINE PAW_dusymmetrize(dbecsum,npe,irr,npertx,nsymq,irgq,rtau,xq,t)
! represented in a simple but not general way.
! I will fix this when everything works.
REAL(DP), TARGET :: d0(1,1,48)
TYPE symmetryzation_tensor
TYPE symmetrization_tensor
REAL(DP),POINTER :: d(:,:,:)
END TYPE symmetryzation_tensor
TYPE(symmetryzation_tensor) :: D(0:3)
END TYPE symmetrization_tensor
TYPE(symmetrization_tensor) :: D(0:3)
IF( nsymq==1 ) RETURN
d0(1,1,:) = 1._dp
@ -1956,10 +1956,10 @@ SUBROUTINE PAW_dumqsymmetrize(dbecsum,npe,irr,npertx,isymq,rtau,xq,tmq)
! represented in a simple but not general way.
! I will fix this when everything works.
REAL(DP), TARGET :: d0(1,1,48)
TYPE symmetryzation_tensor
TYPE symmetrization_tensor
REAL(DP),POINTER :: d(:,:,:)
END TYPE symmetryzation_tensor
TYPE(symmetryzation_tensor) :: D(0:3)
END TYPE symmetrization_tensor
TYPE(symmetrization_tensor) :: D(0:3)
d0(1,1,:) = 1._dp
D(0)%d => d0 ! d0(1,1,48)

61
PW/trnvect.f90
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@ -1,61 +0,0 @@
!
! 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 trnvect (vect, at, bg, iflag)
!-----------------------------------------------------------------------
!
! This routine transforms a vector (like forces which in the
! crystal axis is represented on the basis of the reciprocal lattice
! vectors) from crystal to cartesian axis (iflag.gt.0)
! and viceversa (iflag.le.0)
!
USE kinds
implicit none
integer :: iflag
! input: gives the versus of the transformati
real(DP) :: vect (3), at (3, 3), bg (3, 3)
! inp/out: the vector to transform
! input: direct lattice vectors
! input: reciprocal lattice vectors
real(DP) :: work (3)
! a working array
integer :: ipol, ialpha
! counter on crystal coordinates
! counter on cartesian coordinates
if (iflag.gt.0) then
!
! forward transformation, from crystal to cartesian axis
!
do ipol = 1, 3
work (ipol) = vect (ipol)
enddo
do ialpha = 1, 3
vect (ialpha) = 0.d0
do ipol = 1, 3
vect (ialpha) = vect (ialpha) + work (ipol) * bg (ialpha, ipol)
enddo
enddo
else
!
! backward transformation, from cartesian to crystal axis
!
do ipol = 1, 3
work (ipol) = 0.d0
do ialpha = 1, 3
work (ipol) = work (ipol) + vect (ialpha) * at (ialpha, ipol)
enddo
enddo
do ipol = 1, 3
vect (ipol) = work (ipol)
enddo
endif
return
end subroutine trnvect

5
TODO
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@ -59,8 +59,7 @@ TODO LIST - January 2010
4.1.4 coming soon (?): electron-phonon with Wannier stuff
4.1.5 almost ready: interface with plumed for metadynamics
once it works, old metadynamics stuff can be removed
4.1.6 almost ready: G-space symmetrization. Once ready, the
wrappers should be removed and the algorithm made final.
4.1.6 work in progress: G-space symmetrization also for phonons
4.1.7 next: bio-oriented stuff (Solvent Models, PCM, QM-MM)
4.1.8 not big but ongoing (or not going) since a long time:
Wyckoff interface
@ -148,7 +147,7 @@ TODO LIST - January 2010
4.4 Cleanup
4.4.1 Increase modularization by
- collecting variables and routines acting on those variables
into modules (e.g.: symmetry)
into modules. Presently ongoing, to be completed: symmetry
- classifying modules in a hierarchical way
- avoiding as much as possible that modules depend on many
other modules