diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/accrho.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/accrho.F90 --- src/52_fft_mpi_noabirule/accrho.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/52_fft_mpi_noabirule/accrho.F90 2011-03-01 19:41:35.000000000 +0000 @@ -91,14 +91,14 @@ integer unused unused=0 ! ************************************************************************* -!$ interface -!$ integer ( kind=4 ) function omp_get_num_threads ( ) -!$ end function omp_get_num_threads -!$ end interface -!$ interface -!$ integer ( kind=4 ) function omp_get_thread_num ( ) -!$ end function omp_get_thread_num -!$ end interface +!% interface +!% integer ( kind=4 ) function omp_get_num_threads ( ) +!% end function omp_get_num_threads +!% end interface +!% interface +!% integer ( kind=4 ) function omp_get_thread_num ( ) +!% end function omp_get_thread_num +!% end interface write(6,*)' accrho : enter ' diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/applypot.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/applypot.F90 --- src/52_fft_mpi_noabirule/applypot.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/52_fft_mpi_noabirule/applypot.F90 2011-03-01 19:43:37.000000000 +0000 @@ -91,14 +91,14 @@ integer unused unused=0 -!$ interface -!$ integer ( kind=4 ) function omp_get_num_threads ( ) -!$ end function omp_get_num_threads -!$ end interface -!$ interface -!$ integer ( kind=4 ) function omp_get_thread_num ( ) -!$ end function omp_get_thread_num -!$ end interface +!% interface +!% integer ( kind=4 ) function omp_get_num_threads ( ) +!% end function omp_get_num_threads +!% end interface +!% interface +!% integer ( kind=4 ) function omp_get_thread_num ( ) +!% end function omp_get_thread_num +!% end interface write(6,*)' applypot : enter ' diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/back.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/back.F90 --- src/52_fft_mpi_noabirule/back.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/52_fft_mpi_noabirule/back.F90 2011-03-01 19:45:45.000000000 +0000 @@ -90,14 +90,14 @@ #endif ! ************************************************************************* -!$ interface -!$ integer ( kind=4 ) function omp_get_num_threads ( ) -!$ end function omp_get_num_threads -!$ end interface -!$ interface -!$ integer ( kind=4 ) function omp_get_thread_num ( ) -!$ end function omp_get_thread_num -!$ end interface +!% interface +!% integer ( kind=4 ) function omp_get_num_threads ( ) +!% end function omp_get_num_threads +!% end interface +!% interface +!% integer ( kind=4 ) function omp_get_thread_num ( ) +!% end function omp_get_thread_num +!% end interface !DEBUG ! write(6,*)' back : enter ' @@ -121,7 +121,7 @@ lock=0 !$omp parallel default(private) & -!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex) +!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex) iam=0 npr=1 diff -Naur abinit-6.6.1.orig/src/52_fft_mpi_noabirule/forw.F90 abinit-6.6.1/src/52_fft_mpi_noabirule/forw.F90 --- src/52_fft_mpi_noabirule/forw.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/52_fft_mpi_noabirule/forw.F90 2011-03-01 19:46:53.000000000 +0000 @@ -95,14 +95,14 @@ integer :: old_paral_level #endif ! ************************************************************************* -!$ interface -!$ integer ( kind=4 ) function omp_get_num_threads ( ) -!$ end function omp_get_num_threads -!$ end interface -!$ interface -!$ integer ( kind=4 ) function omp_get_thread_num ( ) -!$ end function omp_get_thread_num -!$ end interface +!% interface +!% integer ( kind=4 ) function omp_get_num_threads ( ) +!% end function omp_get_num_threads +!% end interface +!% interface +!% integer ( kind=4 ) function omp_get_thread_num ( ) +!% end function omp_get_thread_num +!% end interface !DEBUG ! write(6,*)' forw : enter ' @@ -134,7 +134,7 @@ lock=0 !$omp parallel default(private) & -!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg%me_fft,mpi_enreg%nproc_fft,ncache,zr,zf,lock,icplex) +!$omp shared(ndat,n1,n2,n3,nd1,nd2,nd3,nd2proc,nd3proc,mpi_enreg,ncache,zr,zf,lock,icplex) iam=0 npr=1 diff -Naur abinit-6.6.1.orig/src/53_ffts/fftw3_fourwf.F90 abinit-6.6.1/src/53_ffts/fftw3_fourwf.F90 --- src/53_ffts/fftw3_fourwf.F90 2011-02-28 06:10:13.000000000 +0000 +++ src/53_ffts/fftw3_fourwf.F90 2011-03-01 21:30:29.000000000 +0000 @@ -432,8 +432,8 @@ end do cplex=0; istwf_k=1; option=3 -!$ call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,& -!$& mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight) +!% call sg_fftrisc(cplex,dum_denpot,fofgin,dum_fofgin,fofr,gbound,gbound,istwf_k,dum_gvec,gvec,& +!%& mgfft,ngfft,npwwfn,npwwfn,ldx,ldy,ldz,option,weight) allocate(ftarr(2,ldx,ldy,ldz)) !This call gives weird results for R-->G, while G-->R is ok!!!! diff -Naur abinit-6.6.1.orig/src/53_ffts/sphere_fft.F90 abinit-6.6.1/src/53_ffts/sphere_fft.F90 --- src/53_ffts/sphere_fft.F90 2011-02-28 06:10:11.000000000 +0000 +++ src/53_ffts/sphere_fft.F90 2011-03-01 20:35:57.000000000 +0000 @@ -99,7 +99,7 @@ !ENDDEBUG !Insert cg into cfft with extra 0 s around outside: -!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3) +!!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3) !do i2=1,nd2proc*ndat !do i3=1,n3 !do i1=1,n1 @@ -108,7 +108,7 @@ !end do !end do !end do -!$OMP END PARALLEL DO +!!$OMP END PARALLEL DO cfft(:,:,:,:)=zero !$OMP PARALLEL DO PRIVATE(i1,i2,i3,idat,ipw) SHARED(cfft,cg,kg_k,ndat,npw) !write(6,*)'In sphere fft,i1,i2,i3,ipw,cfft=cg' @@ -229,7 +229,7 @@ !ENDDEBUG !Insert cg into cfft with extra 0 s around outside: -!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3) +!!$OMP PARALLEL DO PRIVATE(i1,i2,i3) SHARED(cfft,ndat,n1,n2,n3) !do i2=1,nd2proc*ndat !do i3=1,n3 !do i1=1,n1 @@ -238,7 +238,7 @@ !end do !end do !end do -!$OMP END PARALLEL DO +!!$OMP END PARALLEL DO cfft(:,:,:,:)=zero !$OMP PARALLEL DO PRIVATE(i1,i2,i3,idat,ipw) SHARED(cfft,cg,kg_k,ndat,npw) !write(6,*)'In sphere fft,i1,i2,i3,ipw,cfft=cg' diff -Naur abinit-6.6.1.orig/src/67_common/m_coulombian.F90 abinit-6.6.1/src/67_common/m_coulombian.F90 --- src/67_common/m_coulombian.F90 2011-02-28 06:10:19.000000000 +0000 +++ src/67_common/m_coulombian.F90 2011-03-01 22:22:13.000000000 +0000 @@ -1950,7 +1950,7 @@ real(dp) :: F3 !************************************************************************ - !$F3(z)=z*\sin(qpg_para_*z)/\sqrt(rcut^2+z^2)$ + !%$F3(z)=z*\sin(qpg_para_*z)/\sqrt(rcut^2+z^2)$ F3=xx*SIN(qpg_para_*xx)/SQRT(rcut_**2+xx**2) end function F3 @@ -2039,7 +2039,7 @@ real(dp) :: k0,rho,arg !************************************************************************ - !$K0cos(y)=K0(\rho*|qpg_z|)*COS(x.qpg_x+y*qpg_y)$ + !%$K0cos(y)=K0(\rho*|qpg_z|)*COS(x.qpg_x+y*qpg_y)$ rho=SQRT(xx_**2+yy**2) ; arg=qpg_para_*rho call CALCK0(arg,k0,1) K0cos=k0*COS(qpgx_*xx_+qpgy_*yy) @@ -2065,7 +2065,7 @@ real(dp) :: quad !************************************************************************ - !$ K0cos_dy(x)=\int_{-b/2}^{b/2} K0(|qpg_z|\rho)cos(x.qpg_x+y.qpg_y)dy$ + !%$ K0cos_dy(x)=\int_{-b/2}^{b/2} K0(|qpg_z|\rho)cos(x.qpg_x+y.qpg_y)dy$ xx_=xx call quadrature(K0cos,-hb_,+hb_,qopt_,quad,ierr,ntrial_,accuracy_,npts_) if (ierr/=0) then diff -Naur abinit-6.6.1.orig/src/69_wfdesc/m_wfs.F90 abinit-6.6.1/src/69_wfdesc/m_wfs.F90 --- src/69_wfdesc/m_wfs.F90 2011-02-28 06:10:19.000000000 +0000 +++ src/69_wfdesc/m_wfs.F90 2011-03-01 22:32:16.000000000 +0000 @@ -126,7 +126,7 @@ ! The boundary of the basis sphere of G vectors at a given k point. ! for use in improved zero padding of ffts in 3 dimensions. - !$real(dp) :: kpoint(3) + !%real(dp) :: kpoint(3) real(dp),pointer :: ph3d(:,:,:) SET2NULL ! ph3d(2,npw,natom) @@ -146,7 +146,7 @@ ! ylm(npw,mpsang**2*useylm) ! Real spherical harmonics for each k+G - !$real(dp),pointer :: kinpw(:) + !%real(dp),pointer :: kinpw(:) ! kinpw(npw_k) ! compute elements of kinetic energy operator in reciprocal space. ! (1/2*effmass) (2 Pi)**2 (k+G)**2: @@ -186,7 +186,7 @@ !integer :: nspinor !integer :: natom - !$ integer :: cplex + !% integer :: cplex ! 1 for real wavefunctions u(r) ! 2 for complex wavefunctions u(r). ! At gamma we always have real u(r) provided that time-reversal can be used. @@ -267,8 +267,8 @@ integer :: itim ! 2 is time-reversal is used. 1 otherwise. - !$integer :: ngfft(18) - !$integer :: mgfft + !%integer :: ngfft(18) + !%integer :: mgfft real(dp) :: ecut ! Cutoff energy. @@ -326,7 +326,7 @@ integer :: lmnmax integer :: mband ! MAX(nband) integer :: mgfft ! Maximum size of 1D FFTs i.e. MAXVAL(ngfft(1:3)), used to dimension some arrays. - !$integer :: mpsang + !%integer :: mpsang integer :: natom integer :: nfft ! Number of FFT points treated by this processor integer :: nfftot ! Total number of points in the FFT grid @@ -338,7 +338,7 @@ integer :: ntypat integer :: paral_kgb ! Option for kgb parallelism integer :: usepaw ! 1 if PAW is used, 0 otherwise. - !$integer :: usepawu ! 1 if PAW+U is used, 0 otherwise. + !%integer :: usepawu ! 1 if PAW+U is used, 0 otherwise. integer :: prtvol ! Verbosity level. integer :: pawprtvol ! Verbosity level for PAW. integer :: usewvl ! 1 if BigDFT is used, 0 otherwise. @@ -362,13 +362,13 @@ ! ecutsm=smearing energy for plane wave kinetic energy (Ha) ! Cutoff for plane wave basis set. - !$real(dp) :: pawecutdg=zero + !%real(dp) :: pawecutdg=zero ! Cutoff for plane wave basis set. logical :: gamma_centered=.TRUE. ! .TRUE. if ug are given on the Gamma-centered G-sphere. Flag nedded to preserve the old Implementation. - !$real(dp) :: effmass + !%real(dp) :: effmass ! Effective mass for electrons !arrays @@ -2066,8 +2066,8 @@ ! Compute (k+G) vectors nkpg=0 - !$if (choice==3.or.choice==2.or.choice==23) nkpg=3*Wfd%nloalg(5) - !$if (choice==4.or.choice==24) nkpg=9*Wfd%nloalg(5) + !%if (choice==3.or.choice==2.or.choice==23) nkpg=3*Wfd%nloalg(5) + !%if (choice==4.or.choice==24) nkpg=9*Wfd%nloalg(5) allocate(kpg(npw_k,nkpg)); if (nkpg>0) call mkkpg(kg_k,kpg,kpoint,nkpg,npw_k) matblk = Cryst%natom @@ -5741,9 +5741,9 @@ ! ************************************************************************* ! TODO ngfft should be included in pawfgrtab_type - !$if (ANY(Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)) then - !$ MSG_ERROR("Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)") - !$end if + !%if (ANY(Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)) then + !% MSG_ERROR("Wfd%ngfft(1:3)/=Pawfgrtab%ngfft(1:3)") + !%end if call wfd_get_ur(Wfd,band,ik_ibz,spin,ur_ae) @@ -6817,7 +6817,7 @@ do_sym = .FALSE. if (PRESENT(ISkg)) then do_sym = .TRUE. - !$ TODO do_sym = (ISkg%isym/=1 .or. ISkg%itim/=1) + !% TODO do_sym = (ISkg%isym/=1 .or. ISkg%itim/=1) end if if (.not. do_sym) then diff -Naur abinit-6.6.1.orig/src/69_wfdesc/outkss.F90 abinit-6.6.1/src/69_wfdesc/outkss.F90 --- src/69_wfdesc/outkss.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/69_wfdesc/outkss.F90 2011-03-01 22:42:00.000000000 +0000 @@ -131,7 +131,7 @@ #endif use m_io_tools, only : get_unit - !$use m_numeric_tools, only : bisect + !%use m_numeric_tools, only : bisect use m_gsphere, only : merge_and_sort_kg, table_gbig2kg, get_kg use m_io_kss, only : write_kss_wfgk, write_kss_header, k2gamma_centered use m_hamiltonian, only : ddiago_ctl_type, init_ddiago_ctl @@ -458,7 +458,7 @@ EXIT end if end do -!$ ishm=bisect(shlim,npwkss) +!% ishm=bisect(shlim,npwkss) if (shlim(ishm)/=npwkss) then nrst1=shlim(ishm) diff -Naur abinit-6.6.1.orig/src/70_gw/m_screening.F90 abinit-6.6.1/src/70_gw/m_screening.F90 --- src/70_gw/m_screening.F90 2011-02-28 06:10:19.000000000 +0000 +++ src/70_gw/m_screening.F90 2011-03-02 05:05:33.000000000 +0000 @@ -439,7 +439,7 @@ end do rdwr=4 - !$call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt) + !%call hdr_io_int(Er%fform,Er%Hscr%Hdr,rdwr,unt) end if ! verbose>0 end subroutine print_epsilonm1_results @@ -796,7 +796,7 @@ call metric(gmet,gprimd,-1,rmet,Vcp%rprimd,ucvol) - !$ if (Er%ID/=0) call reset_Epsilonm1(Er) + !% if (Er%ID/=0) call reset_Epsilonm1(Er) Er%ID=id_required write(*,*) 'Er%ID:',Er%ID @@ -1892,7 +1892,7 @@ end if if (iqibz==1) then - !$vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl) ! Use Coulomb term for q-->0 + !%vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl) ! Use Coulomb term for q-->0 vc_sqrt => Vcp%vcqlwl_sqrt(:,1) ! TODO add treatment of non-Analytic behavior else vc_sqrt => Vcp%vc_sqrt(:,iqibz) @@ -1992,7 +1992,7 @@ end if if (iqibz==1) then - !$vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl) ! Use Coulomb term for q-->0 + !%vc_sqrt => Vcp%vcqlwl_sqrt(:,iqlwl) ! Use Coulomb term for q-->0 vc_sqrt => Vcp%vcqlwl_sqrt(:,1) ! TODO add treatment of non-Analytic behavior else vc_sqrt => Vcp%vc_sqrt(:,iqibz) @@ -2212,7 +2212,7 @@ end do ! !if (PRESENT(rhor)) then - ! !$call mdielf(epsinf,Er%npw,Er%nomega,iq_ibz,Er%qibz(:,iq_ibz),Er%gvec,Cryst,Vcp,nspden,nfft,ngfft,rhor,epsm1,comm) + ! !%call mdielf(epsinf,Er%npw,Er%nomega,iq_ibz,Er%qibz(:,iq_ibz),Er%gvec,Cryst,Vcp,nspden,nfft,ngfft,rhor,epsm1,comm) !end if end do ! nqibz @@ -2393,7 +2393,7 @@ ! ! Change the body but do not add the corrections due to the head and the wings. ! since they can be obtained on the fly from eps_body and the wings of eps^{-1}. - !$chi0(2:,2:,iomega) = eps_body + !%chi0(2:,2:,iomega) = eps_body end do !iomega deallocate(modg_inv,cvec) diff -Naur abinit-6.6.1.orig/src/71_bse/exc_iterative_diago.F90 abinit-6.6.1/src/71_bse/exc_iterative_diago.F90 --- src/71_bse/exc_iterative_diago.F90 2011-02-28 06:10:19.000000000 +0000 +++ src/71_bse/exc_iterative_diago.F90 2011-03-01 22:50:45.000000000 +0000 @@ -762,8 +762,8 @@ open(unit=eig_unt,file=oeig_fname,form='unformatted') write(eig_unt) exc_nst write(eig_unt) CMPLX(exc_energy(1:exc_nst),kind=dpc) - !$ fform = 1002 ! TODO: change setup_bse so that Hdr_bse reflects the parameters of the run. - !$ call hdr_io_int(fform,Hdr_bse,rdwr2,eig_unt) + !% fform = 1002 ! TODO: change setup_bse so that Hdr_bse reflects the parameters of the run. + !% call hdr_io_int(fform,Hdr_bse,rdwr2,eig_unt) close(eig_unt) end if @@ -776,15 +776,15 @@ msg = " MPI_IO error opening file: "//TRIM(oeig_fname) ABI_CHECK_MPI(ierr,msg) - !$call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_at,fmarker,ierr) - !$write(std_out,*)"fmarker last record ",fmarker - !$call hdr_mpio_skip(mpi_fh,fform,ehdr_offset) - !$ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + exc_nst*xmpio_bsize_dpc + !%call xmpio_read_frm(mpi_fh,ehdr_offset,xmpio_at,fmarker,ierr) + !%write(std_out,*)"fmarker last record ",fmarker + !%call hdr_mpio_skip(mpi_fh,fform,ehdr_offset) + !%ehdr_offset = 4*xmpio_bsize_frm + xmpio_bsize_int + exc_nst*xmpio_bsize_dpc is_fortran_file=.TRUE.; etype=MPI_BYTE; old_type=MPI_DOUBLE_COMPLEX ! TODO Need to add option to create file view. - !$call xmpio_create_coldistr_from_fherm_packed(array_of_sizes,my_cols,old_type,eig_type,offset_err) + !%call xmpio_create_coldistr_from_fherm_packed(array_of_sizes,my_cols,old_type,eig_type,offset_err) if (offset_err/=0) then write(msg,"(3a)")& diff -Naur abinit-6.6.1.orig/src/77_ddb/eliashberg_1d.F90 abinit-6.6.1/src/77_ddb/eliashberg_1d.F90 --- src/77_ddb/eliashberg_1d.F90 2011-02-28 06:10:20.000000000 +0000 +++ src/77_ddb/eliashberg_1d.F90 2011-03-02 04:21:07.000000000 +0000 @@ -108,10 +108,10 @@ ! !1) use linearized Eliashberg equation to find Tc -!$ \sum_j \mathbf{M}_{ij} \Delta_j = \zeta \cdot \Delta_i $ $i,j = 1 .. n_{\mathrm{Matsubara}}$ -!$\zeta = 1$ gives T$_c$ $\beta = \frac{1}{\mathrm{T}}$ $\omega_i = (2 i + 1) \pi \mathrm{T}$ -!$ \mathbf{M}_{ij} = \frac{\pi}{\beta} \frac{\lambda (\omega_i - \omega_j)}{Z (\omega_i)}$ -!$ Z (\omega_i) = 1 + \frac{\pi}{\beta \omega_i} \sum_j \lambda(\omega_i - \omega_j) \mathrm{sgn}(\omega_j)$ +!%$ \sum_j \mathbf{M}_{ij} \Delta_j = \zeta \cdot \Delta_i $ $i,j = 1 .. n_{\mathrm{Matsubara}}$ +!%$\zeta = 1$ gives T$_c$ $\beta = \frac{1}{\mathrm{T}}$ $\omega_i = (2 i + 1) \pi \mathrm{T}$ +!%$ \mathbf{M}_{ij} = \frac{\pi}{\beta} \frac{\lambda (\omega_i - \omega_j)}{Z (\omega_i)}$ +!%$ Z (\omega_i) = 1 + \frac{\pi}{\beta \omega_i} \sum_j \lambda(\omega_i - \omega_j) \mathrm{sgn}(\omega_j)$ ! !initial guess for T$_c$ in Hartree (1Ha =3.067e5 K) diff -Naur abinit-6.6.1.orig/src/77_ddb/m_eph.F90 abinit-6.6.1/src/77_ddb/m_eph.F90 --- src/77_ddb/m_eph.F90 2011-02-28 05:14:13.000000000 +0000 +++ src/77_ddb/m_eph.F90 2011-03-01 23:17:18.000000000 +0000 @@ -233,10 +233,10 @@ public :: nullify_fermi_surface public :: destroy_fermi_surface - !$public :: init_fermi_surface - !$public :: wannier_interpolate_fermi_surface - !$public :: get_fs_ibz - !$public :: bxsf_write_fermi_surface + !%public :: init_fermi_surface + !%public :: wannier_interpolate_fermi_surface + !%public :: get_fs_ibz + !%public :: bxsf_write_fermi_surface ! example: !type(fermi_surface_type),allocatable :: Fsurf(:) @@ -325,9 +325,9 @@ ! Bound Methods: public :: nullify_gkk public :: destroy_gkk - !$ init_gkk - !$ read_gkk_from_file - !$ get_gkk_full_fsbz ! complete gkk on the full FS BZ. + !% init_gkk + !% read_gkk_from_file + !% get_gkk_full_fsbz ! complete gkk on the full FS BZ. interface nullify_gkk module procedure nullify_gkk_0D @@ -379,9 +379,9 @@ ! Bound Methods: public :: nullify_gkk_handler public :: destroy_gkk_handler - !$init_gkk_handler(Gkk,FSurf,Cryst,Cryst,qpt,fname) - !$get_gammaq - !$symmetrize_gkk_over_perts + !%init_gkk_handler(Gkk,FSurf,Cryst,Cryst,qpt,fname) + !%get_gammaq + !%symmetrize_gkk_over_perts interface nullify_gkk_handler module procedure nullify_gkk_handler_0D diff -Naur abinit-6.6.1.orig/src/95_drive/bethe_salpeter.F90 abinit-6.6.1/src/95_drive/bethe_salpeter.F90 --- src/95_drive/bethe_salpeter.F90 2011-02-28 06:10:13.000000000 +0000 +++ src/95_drive/bethe_salpeter.F90 2011-03-02 04:34:01.000000000 +0000 @@ -453,7 +453,7 @@ end do end if - opt_ecut=zero !$; if (gw_uses_wfk_file) opt_ecut=Dtset%ecutwfn + opt_ecut=zero !%; if (gw_uses_wfk_file) opt_ecut=Dtset%ecutwfn call wfd_init(Wfd,Cryst,Pawtab,Psps,keep_ur,Dtset%paral_kgb,BSp%npwwfn,mband,nband,Kmesh%nibz,Dtset%nsppol,bks_mask,& & Dtset%nspden,Dtset%nspinor,Dtset%ecutsm,Dtset%dilatmx,Hdr_kss%istwfk,Kmesh%ibz,ngfft_osc,& @@ -513,7 +513,7 @@ !TODO this has to be done in a better way, moreover wont work for PAW !Check Vcp! -!$ call cutoff_density(ngfftf,Dtset%nspden,Dtset%nsppol,Vcp,ks_rhor,MPI_enreg_seq) +!% call cutoff_density(ngfftf,Dtset%nspden,Dtset%nsppol,Vcp,ks_rhor,MPI_enreg_seq) ! !=== Additional computation for PAW === if (Dtset%usepaw==1) then