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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
|