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in phcom.f90 introdotta variabile max_irr_dim (diemsione massima concessa 

per le rapresentazioni irriducibili)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@23 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2003-01-27 16:42:47 +00:00
parent 15dd1c757c
commit ab01d26790
8 changed files with 39 additions and 35 deletions
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4
PH/allocate_phq.f90
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@ -51,8 +51,8 @@ subroutine allocate_phq
call mallocate(dyn , 3 * nat, 3 * nat)
call mallocate(dyn00 , 3 * nat, 3 * nat)
call mallocate(w2 , 3 * nat)
call mallocate(t ,3, 3, 48,3 * nat)
call mallocate(tmq ,3, 3, 3 * nat)
call mallocate(t ,max_irr_dim, max_irr_dim, 48,3 * nat)
call mallocate(tmq ,max_irr_dim, max_irr_dim, 3 * nat)
call mallocate(npert , 3 * nat)
call mallocate(zstareu ,3, 3, nat)
call mallocate(zstareu0 ,3, 3 * nat)

4
PH/intel.pcl
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@ -1,3 +1,3 @@
work.pc
/home/giannozz/O-sesame/Modules/work.pc
/home/giannozz/O-sesame/PW/work.pc
/home/stefano/newpw/O-sesame/Modules/work.pc
/home/stefano/newpw/O-sesame/PW/work.pc

7
PH/phcom.f90
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@ -30,10 +30,13 @@ module modes
! the possible G associated to each symmetry
! the G associated to the symmetry q<->-q+G
integer , parameter :: max_irr_dim = 4 ! maximal allowed dimension for
! irreducible representattions
complex (kind=DP), pointer :: u (:,:), & ! 3 * nat, 3 * nat),
ubar(:),& ! 3 * nat), &
t (:,:,:,:),& ! 3, 3, 48,3 * nat),
tmq (:,:,:) ! 3, 3, 3 * nat)
t (:,:,:,:),& ! max_irr_dim, max_irr_dim, 48,3 * nat),
tmq (:,:,:) ! max_irr_dim, max_irr_dim, 3 * nat)
! the transformation modes patterns
! the mode for deltarho
! the symmetry in the base of the pattern

6
PH/phq_setup.f90
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@ -218,16 +218,16 @@ subroutine phq_setup
! if such a symmetry has been found
if (iswitch.eq. - 4) then
call set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, gi, gimq, &
irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, gimq, &
iverbosity, modenum)
else
if (nsym.gt.1) then
call set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, gi, &
irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, &
gimq, iverbosity)
else
call set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, &
gi, gimq, iverbosity)
endif
endif

22
PH/set_irr.f90
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@ -7,7 +7,7 @@
!
!---------------------------------------------------------------------
subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, gi, gimq, &
irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, gimq, &
iverbosity)
!---------------------------------------------------------------------
!
@ -44,7 +44,7 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
!
integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), &
iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr
iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, max_irr_dim
! input: the number of atoms
! input: the number of symmetries
! input: the symmetry matrices
@ -66,8 +66,8 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
! output: [S(irotq)*q - q]
! output: [S(irotmq)*q + q]
complex(kind=DP) :: u (3 * nat, 3 * nat), t (3, 3, 48, 3 * nat), &
tmq (3, 3, 3 * nat)
complex(kind=DP) :: u (3 * nat, 3 * nat), t (max_irr_dim, max_irr_dim, 48, 3 * nat), &
tmq (max_irr_dim, max_irr_dim, 3 * nat)
! output: the pattern vectors
! output: the symmetry matrices
! output: the matrice sending q -> -q+G
@ -211,8 +211,8 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
if (abs (eigen (imode) - eigen (imode-1) ) / (abs (eigen (imode) ) &
+ abs (eigen (imode-1) ) ) .lt.1.d-4) then
npert (nirr) = npert (nirr) + 1
if (npert (nirr) .gt.3) call error ('set_irr', 'npert > 3 ', &
nirr)
if (npert (nirr) .gt. max_irr_dim) call error &
('set_irr', 'npert > max_irr_dim ', nirr)
else
nirr = nirr + 1
npert (nirr) = 1
@ -223,8 +223,8 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
! And we compute the matrices which represent the symmetry transformat
! in the basis of the displacements
!
call setv (2 * 3 * 3 * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * 3 * 3 * 3 * nat, 0.d0, tmq, 1)
call setv (2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * max_irr_dim * max_irr_dim * 3 * nat, 0.d0, tmq, 1)
if (minus_q) then
nsymtot = nsymq + 1
else
@ -333,8 +333,10 @@ subroutine set_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, &
call mpi_bcast (gi, 144, MPI_REAL8, 0, MPI_COMM_WORLD, info)
call mpi_bcast (gimq, 3, MPI_REAL8, 0, MPI_COMM_WORLD, info)
!-complex*16
call mpi_bcast (t, 2592 * nat, MPI_REAL8, 0, MPI_COMM_WORLD, info)
call mpi_bcast (tmq, 54 * nat, MPI_REAL8, 0, MPI_COMM_WORLD, info)
call mpi_bcast (t, 2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, MPI_REAL8, &
0, MPI_COMM_WORLD, info)
call mpi_bcast (tmq, 2 * max_irr_dim * max_irr_dim * 3 * nat, MPI_REAL8, &
0, MPI_COMM_WORLD, info)
call mpi_bcast (u, 18 * nat * nat, MPI_REAL8, 0, MPI_COMM_WORLD, &
info)
!-integer

15
PH/set_irr_mode.f90
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@ -8,7 +8,7 @@
!
!---------------------------------------------------------------------
subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, gi, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, &
gimq, iverbosity, modenum)
!---------------------------------------------------------------------
!
@ -33,7 +33,7 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), &
iverbosity, modenum, npert (3 * nat), irgq (48), nsymq, irotmq, &
nirr
nirr, max_irr_dim
! input: the number of atoms
! input: the number of symmetries
! input: the symmetry matrices
@ -56,8 +56,8 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
! output: [S(irotq)*q - q]
! output: [S(irotmq)*q + q]
complex(kind=DP) :: u (3 * nat, 3 * nat), t (3, 3, 48, 3 * nat), &
tmq (3, 3, 3 * nat)
complex(kind=DP) :: u (3 * nat, 3 * nat), t (max_irr_dim, max_irr_dim, 48, 3 * nat), &
tmq (max_irr_dim, max_irr_dim, 3 * nat)
! output: the pattern vectors
! output: the symmetry matrices
! output: the matrice sending q -> -q+G
@ -105,8 +105,7 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
!
! find the small group of q
!
call smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, minus_q, &
gi, gimq)
call smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, minus_q, gi, gimq)
!
! set the modes to be done
!
@ -126,8 +125,8 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
! And we compute the matrices which represent the symmetry transformat
! in the basis of the displacements
!
call setv (2 * 3 * 3 * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * 3 * 3 * 3 * nat, 0.d0, tmq, 1)
call setv (2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * max_irr_dim * max_irr_dim * 3 * nat, 0.d0, tmq, 1)
if (minus_q) then
nsymtot = nsymq + 1
else

14
PH/set_irr_nosym.f90
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@ -7,7 +7,7 @@
!
!---------------------------------------------------------------------
subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, gi, &
irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, &
gimq, iverbosity)
!---------------------------------------------------------------------
!
@ -31,7 +31,7 @@ include 'mpif.h'
!
integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), &
iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr
iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, max_irr_dim
! input: the number of atoms
! input: the number of symmetries
! input: the symmetry matrices
@ -53,8 +53,8 @@ include 'mpif.h'
! output: [S(irotq)*q - q]
! output: [S(irotmq)*q + q]
complex(kind=DP) :: u (3 * nat, 3 * nat), t (3, 3, 48, 3 * nat), &
tmq (3, 3, 3 * nat)
complex(kind=DP) :: u (3 * nat, 3 * nat), t (max_irr_dim, max_irr_dim, 48, 3 * nat), &
tmq (max_irr_dim, max_irr_dim, 3 * nat)
! output: the pattern vectors
! output: the symmetry matrices
! output: the matrice sending q -> -q+G
@ -87,12 +87,12 @@ include 'mpif.h'
! And we compute the matrices which represent the symmetry transformat
! in the basis of the displacements
!
call setv (2 * 3 * 3 * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * 3 * 3 * 3 * nat, 0.d0, tmq, 1)
call setv (2 * max_irr_dim * max_irr_dim * 3 * nat, 0.d0, tmq, 1)
do imode = 1, 3 * nat
t (1, 1, 1, imode) = (1.d0, 0.d0)
enddo
return
end subroutine set_irr_nosym

2
PH/solve_e.f90
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@ -324,7 +324,7 @@ subroutine solve_e
& '' av.it.: '',f5.1)') iter, averlt
dr2 = dr2 / 3
write (6, '(5x,'' thresh='',e10.3, '' alpha_mix = '',f6.3, &
& ''|ddv_scf|^2 = '',e10.3 )') thresh, alpha_mix (kter), dr2
& '' |ddv_scf|^2 = '',e10.3 )') thresh, alpha_mix (kter), dr2
#ifdef FLUSH
call flush (6)
#endif