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in fft_scalar.f90 there wasn't all proper #ifdef bc_c_phase.f900 : when continuing a string on a new line an "&" character should be added on the new line too! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@230 c92efa57-630b-4861-b058-cf58834340f0
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cavazzon
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7015d67784
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@ -789,13 +789,16 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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do j = 1, nr2
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jj = j + ( k - 1 ) * nrx2
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ii = 1 + nrx1 * ( jj - 1 )
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if ( do_fft_x( jj ) == 1 ) &
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if ( do_fft_x( jj ) == 1 ) THEN
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#if defined __FFTW
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call FFTW_INPLACE_DRV_1D( bw_plan( 1, ip), m, f( ii ), incx1, incx2 )
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#elif defined __AIX
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call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nr1, m, &
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isign, 1.0d0, bw_table ( 1, 1, ip ), ltabl, work( 1 ), lwork)
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#else
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call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
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#endif
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endif
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enddo
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enddo
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@ -807,13 +810,16 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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do k = 1, nr3
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ii = 1 + nrx1 * nrx2 * ( k - 1 )
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if ( do_fft_y( k ) == 1 ) &
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if ( do_fft_y( k ) == 1 ) then
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#if defined __FFTW
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call FFTW_INPLACE_DRV_1D( bw_plan( 2, ip), m, f( ii ), incx1, incx2 )
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#elif defined __AIX
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call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nr2, m, &
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isign, 1.0d0, bw_table ( 1, 2, ip ), ltabl, work( 1 ), lwork)
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#else
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call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
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#endif
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endif
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enddo
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!
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@ -852,13 +858,16 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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do k = 1, nr3
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ii = 1 + nrx1 * nrx2 * ( k - 1 )
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if ( do_fft_y ( k ) == 1 ) &
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if ( do_fft_y ( k ) == 1 ) then
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#if defined __FFTW
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call FFTW_INPLACE_DRV_1D( fw_plan( 2, ip), m, f( ii ), incx1, incx2 )
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#elif defined __AIX
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call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nr2, m, &
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isign, 1.0d0, fw_table ( 1, 2, ip ), ltabl, work( 1 ), lwork)
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#else
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call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
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#endif
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endif
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enddo
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!
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@ -871,13 +880,16 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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do j = 1, nr2
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jj = j + ( k - 1 ) * nrx2
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ii = 1 + nrx1 * ( jj - 1 )
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if ( do_fft_x( jj ) == 1 ) &
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if ( do_fft_x( jj ) == 1 ) then
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#if defined __FFTW
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call FFTW_INPLACE_DRV_1D( fw_plan( 1, ip), m, f( ii ), incx1, incx2 )
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#elif defined __AIX
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call dcft (0, f ( ii ), incx1, incx2, f ( ii ), incx1, incx2, nr1, m, &
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isign, 1.0d0, fw_table ( 1, 1, ip ), ltabl, work( 1 ), lwork)
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#else
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call errore(' cfft3ds ',' no scalar fft driver specified ', 1)
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#endif
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endif
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enddo
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enddo
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@ -698,17 +698,17 @@ SUBROUTINE c_phase
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WRITE(6,"(2/,31X,'IONIC POLARIZATION')")
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WRITE(6,"(31X,18('~'),/)")
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WRITE(6,"(8X,'Note: (mod 1) means that the phases (angles ranging from' &
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/,8X,'-pi to pi) have been mapped to the interval [-1/2,+1/2) by',&
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/,8X,'dividing by 2*pi; (mod 2) refers to the interval [-1,+1)',&
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/)")
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& /,8X,'-pi to pi) have been mapped to the interval [-1/2,+1/2) by',&
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& /,8X,'dividing by 2*pi; (mod 2) refers to the interval [-1,+1)',&
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& /)")
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WRITE(6,"(2X,76('='))")
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WRITE(6,"(4X,'Ion',4X,'Species',4X,'Charge',14X, &
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'Position',16X,'Phase')")
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& 'Position',16X,'Phase')")
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WRITE(6,"(2X,76('-'))")
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DO na=1,nat
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WRITE(6,"(3X,I3,8X,A2,F12.3,5X,3F8.4,F12.5,' (mod ',I1,')')") &
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na,atm(ityp(na)),zv(ityp(na)), &
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tau(1,na),tau(2,na),tau(3,na),pdl_ion(na),mod_ion(na)
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& na,atm(ityp(na)),zv(ityp(na)), &
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& tau(1,na),tau(2,na),tau(3,na),pdl_ion(na),mod_ion(na)
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END DO
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WRITE(6,"(2X,76('-'))")
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WRITE(6,"(47X,'IONIC PHASE: ',F9.5,' (mod ',I1,')')") pdl_ion_tot,mod_ion_tot
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@ -718,18 +718,18 @@ SUBROUTINE c_phase
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WRITE(6,"(2/,28X,'ELECTRONIC POLARIZATION')")
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WRITE(6,"(28X,23('~'),/)")
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WRITE(6,"(8X,'Note: (mod 1) means that the phases (angles ranging from' &
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/,8X,'-pi to pi) have been mapped to the interval [-1/2,+1/2) by',&
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/,8X,'dividing by 2*pi; (mod 2) refers to the interval [-1,+1)',&
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/)")
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& /,8X,'-pi to pi) have been mapped to the interval [-1/2,+1/2) by',&
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& /,8X,'dividing by 2*pi; (mod 2) refers to the interval [-1,+1)',&
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& /)")
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WRITE(6,"(2X,76('='))")
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WRITE(6,"(3X,'Spin',4X,'String',5X,'Weight',6X, &
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'First k-point in string',9X,'Phase')")
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& 'First k-point in string',9X,'Phase')")
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WRITE(6,"(2X,76('-'))")
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DO istring=1,nstring/nspin
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ind1=1+(istring-1)*nppstr
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WRITE(6,"(3X,' up ',3X,I5,F14.6,4X,3(F8.4),F12.5' (mod ',I1,')')") &
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istring,wstring(istring), &
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xk(1,ind1),xk(2,ind1),xk(3,ind1),pdl_elec(istring),mod_elec(istring)
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& istring,wstring(istring), &
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& xk(1,ind1),xk(2,ind1),xk(3,ind1),pdl_elec(istring),mod_elec(istring)
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END DO
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WRITE(6,"(2X,76('-'))")
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! --- Treat unpolarized/polarized spin cases ---
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@ -746,8 +746,8 @@ SUBROUTINE c_phase
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DO istring=nstring/2+1,nstring
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ind1=1+(istring-1)*nppstr
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WRITE(6,"(3X,'down',3X,I4,F15.6,4X,3(F8.4),F12.5' (mod ',I1,')')") &
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istring,wstring(istring), xk(1,ind1),xk(2,ind1),xk(3,ind1), &
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pdl_elec(istring),mod_elec(istring)
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& istring,wstring(istring), xk(1,ind1),xk(2,ind1),xk(3,ind1), &
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& pdl_elec(istring),mod_elec(istring)
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END DO
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END IF
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WRITE(6,"(2X,76('-'))")
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@ -773,11 +773,11 @@ SUBROUTINE c_phase
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WRITE(6,"(2/,29X,'VALUES OF POLARIZATION')")
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WRITE(6,"(29X,22('~'),/)")
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WRITE(6,"( &
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8X,'The calculation of phases done along the direction of vector ',I1, &
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/,8X,'of the reciprocal lattice gives the following contribution to', &
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/,8X,'the polarization vector (in different units, and being Omega', &
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/,8X,'the volume of the unit cell):')") &
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gdir
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& 8X,'The calculation of phases done along the direction of vector ',I1, &
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& /,8X,'of the reciprocal lattice gives the following contribution to', &
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& /,8X,'the polarization vector (in different units, and being Omega', &
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& /,8X,'the volume of the unit cell):')") &
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& gdir
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! --- Calculate direction of polarization and modulus of lattice vector ---
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rmod=SQRT(at(1,gdir)*at(1,gdir)+at(2,gdir)*at(2,gdir) &
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+at(3,gdir)*at(3,gdir))
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@ -797,7 +797,7 @@ SUBROUTINE c_phase
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fac*pdl_tot,fac*REAL(mod_tot)
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! --- Write polarization direction ---
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WRITE(6,"(/,8X,'The polarization direction is: ( ', &
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F7.5,' , ',F7.5,' , ',F7.5,' )'))") upol(1),upol(2),upol(3)
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& F7.5,' , ',F7.5,' , ',F7.5,' )'))") upol(1),upol(2),upol(3)
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! --- End of information relative to polarization calculation ---
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WRITE(6,"(/,/,15X,50('=')/,/,)")
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