mirror of https://gitlab.com/QEF/q-e.git
bug fix, sticks and serial Gamma code. The do_fft_x and do_fft_y
vectors was built only from half of G-space. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@201 c92efa57-630b-4861-b058-cf58834340f0
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@ -44,8 +44,8 @@ subroutine data_structure_scal
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nrx3s = nr3s
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nrxxs = nrx1s * nrx2s * nrx3s
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CALL fft_dlay_allocate( dfftp, nproc_pool, MAX(nrx1, nrx3), nrx2 )
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CALL fft_dlay_allocate( dffts, nproc_pool, MAX(nrx1s, nrx3s) , nrx2s )
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CALL fft_dlay_allocate( dfftp, nproc_pool, MAX(nrx1, nrx3), nrx3 )
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CALL fft_dlay_allocate( dffts, nproc_pool, MAX(nrx1s, nrx3s) , nrx3s )
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!
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! compute the number of g necessary to the calculation
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@ -85,6 +85,7 @@ subroutine data_structure_scal
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if (amod.le.gcutms) ngms = ngms + 1
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if ( amod <= gkcut ) then
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stw( i2, i3 ) = 1
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stw( -i2, -i3 ) = 1
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end if
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20 continue
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enddo
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@ -1072,10 +1072,15 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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tscale = 1.d0
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isign = - sign ! here we follow ESSL convention
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!
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! ESSL sign convention for fft's is the opposite of the "usual" one
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!
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! write(6, fmt="('DEBUG cfft3ds :',6I6)") nr1, nr2, nr3, nrx1, nrx2, nrx3
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! write(6, fmt="('DEBUG cfft3ds :',24I2)") do_fft_x
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! write(6, fmt="('DEBUG cfft3ds :',24I2)") do_fft_y
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IF( nr2 /= nrx2 ) &
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CALL errore(' cfft3ds ', ' wrong dimensions: nr2 /= nrx2 ', 1 )
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@ -1253,7 +1258,7 @@ subroutine cfft3ds (f, nr1, nr2, nr3, nrx1, nrx2, nrx3, sign, do_fft_x, do_fft_y
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enddo
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#if defined __AIX || defined __FFTW
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call dscal (2 * nrx1 * nrx2 * nr3, 1d0 / (nr1 * nr2 * nr3), f( 1 ), 1)
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call DSCAL (2 * nrx1 * nrx2 * nr3, 1.0d0 / (nr1 * nr2 * nr3), f( 1 ), 1)
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#endif
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END IF
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