diff options
Diffstat (limited to 'sci-physics/abinit/files/6.6.1-openmp.patch')
| -rw-r--r-- | sci-physics/abinit/files/6.6.1-openmp.patch | 509 |
1 files changed, 509 insertions, 0 deletions
diff --git a/sci-physics/abinit/files/6.6.1-openmp.patch b/sci-physics/abinit/files/6.6.1-openmp.patch new file mode 100644 index 000000000..af43d5792 --- /dev/null +++ b/sci-physics/abinit/files/6.6.1-openmp.patch @@ -0,0 +1,509 @@ +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 |