Commit f8e4a802 authored by Alexander Neukirchen's avatar Alexander Neukirchen
Browse files


parent a3c2b877
......@@ -4292,12 +4292,14 @@ module m_jpSetupDynMat
! todo discuss with gregor order of ifft1ds!
! todo discuss with gregor whether we have to make so much plans
#ifdef CPP_FFTW
CALL dfftw_plan_dft_3d(backwardPlan, ifft1ds,ifft2ds,ifft3ds, zFFTBox, zFFTBox, FFTW_BACKWARD, FFTW_MEASURE)
CALL dfftw_plan_dft_3d(forwardPlan, ifft1ds,ifft2ds,ifft3ds, zFFTBox, zFFTBox, FFTW_FORWARD, FFTW_MEASURE)
CALL dfftw_plan_dft_3d(backwardPlanKin, ifft1ds,ifft2ds,ifft3ds, zFFTBoxKin, zFFTBoxKin, FFTW_BACKWARD, FFTW_MEASURE)
CALL dfftw_plan_dft_3d(forwardPlanKin, ifft1ds,ifft2ds,ifft3ds, zFFTBoxKin, zFFTBoxKin, FFTW_FORWARD, FFTW_MEASURE)
CALL dfftw_plan_dft_3d(backwardPlanOvl, ifft1ds,ifft2ds,ifft3ds, zFFTBoxOvl, zFFTBoxOvl, FFTW_BACKWARD, FFTW_MEASURE)
CALL dfftw_plan_dft_3d(forwardPlanOvl, ifft1ds,ifft2ds,ifft3ds, zFFTBoxOvl, zFFTBoxOvl, FFTW_FORWARD, FFTW_MEASURE)
CALL cpu_time(time1)
zFFTBox = (0.0,0.0)
......@@ -4308,21 +4310,22 @@ module m_jpSetupDynMat
zFFTBoxOvl(iv1d(iv,1)) = z1Ket(iv)
zFFTBoxKin(iv1d(iv,1)) = kpGz1(iv)
#ifdef CPP_FFTW
CALL dfftw_execute_dft(backwardPlan, zFFTBox, zFFTBox)
CALL dfftw_execute_dft(backwardPlanOvl, zFFTBoxOvl, zFFTBoxOvl)
CALL dfftw_execute_dft(backwardPlanKin, zFFTBoxKin, zFFTBoxKin)
DO j = 0, ifftds-1
zFFTBox(j) = zFFTBox(j) * thetaV(j)
zFFTBoxOvl(j) = zFFTBoxOvl(j) * theta(j)
zFFTBoxKin(j) = zFFTBoxKin(j) * theta(j)
#ifdef CPP_FFTW
CALL dfftw_execute_dft(forwardPlan, zFFTBox, zFFTBox)
CALL dfftw_execute_dft(forwardPlanOvl, zFFTBoxOvl, zFFTBoxOvl)
CALL dfftw_execute_dft(forwardPlanKin, zFFTBoxKin, zFFTBoxKin)
CALL cpu_time(time2)
fftTime = fftTime + time2 - time1
......@@ -4354,13 +4357,14 @@ module m_jpSetupDynMat
h = h + CPP_BLAS_cdotc(nmat,z1Bra(1),1,vThetaZ,1)
hepsIR = h - eig(iband, ikpt, 1) * s!nmat von bra!
!changed end
#ifdef CPP_FFTW
CALL dfftw_destroy_plan(forwardPlan)
CALL dfftw_destroy_plan(backwardPlan)
CALL dfftw_destroy_plan(forwardPlanOvl)
CALL dfftw_destroy_plan(backwardPlanOvl)
CALL dfftw_destroy_plan(forwardPlanKin)
CALL dfftw_destroy_plan(backwardPlanKin)
end subroutine calcPsi1HepsPsi1IR
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment