diff options
Diffstat (limited to 'sci-libs/wannier90/files')
-rw-r--r-- | sci-libs/wannier90/files/wannier90-1.1-0001.patch | 16 | ||||
-rw-r--r-- | sci-libs/wannier90/files/wannier90-1.1-0002.patch | 105 |
2 files changed, 121 insertions, 0 deletions
diff --git a/sci-libs/wannier90/files/wannier90-1.1-0001.patch b/sci-libs/wannier90/files/wannier90-1.1-0001.patch new file mode 100644 index 000000000..e68c5f4fe --- /dev/null +++ b/sci-libs/wannier90/files/wannier90-1.1-0001.patch @@ -0,0 +1,16 @@ +diff -urN wannier90-1.1.old/src/wannier_lib.F90 wannier90-1.1.new/src/wannier_lib.F90 +--- wannier90-1.1.old/src/wannier_lib.F90 2007-12-20 10:58:37.000000000 +0100 ++++ wannier90-1.1.new/src/wannier_lib.F90 2008-04-28 17:27:19.000000000 +0200 +@@ -166,6 +166,12 @@ + exclude_bands_loc(1:num_exclude_bands) = exclude_bands(1:num_exclude_bands) + end if + ++ if (postproc_setup) then ++ call kmesh_write() ++ write(stdout,'(1x,a25,f11.3,a)') 'Time to write kmesh ',io_time(),' (sec)' ++ write(stdout,'(/a)') ' '//trim(seedname)//'.nnkp written.' ++ endif ++ + + call kmesh_dealloc() + call param_dealloc() diff --git a/sci-libs/wannier90/files/wannier90-1.1-0002.patch b/sci-libs/wannier90/files/wannier90-1.1-0002.patch new file mode 100644 index 000000000..391a34ca2 --- /dev/null +++ b/sci-libs/wannier90/files/wannier90-1.1-0002.patch @@ -0,0 +1,105 @@ +diff -urN wannier90-1.1.old/src/disentangle.F90 wannier90-1.1.new/src/disentangle.F90 +--- wannier90-1.1.old/src/disentangle.F90 2009-03-07 15:44:11.000000000 +0100 ++++ wannier90-1.1.new/src/disentangle.F90 2009-03-07 15:48:05.000000000 +0100 +@@ -1784,9 +1784,9 @@ + ! [BIG ITERATION LOOP (iter)] + + if (.not.dis_converged) then +- write(stdout,'(/5x,a)') '<<< Warning: Maximum number of disentanglement & +- &iterations reached >>>' +- write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>' ++ write(stdout,'(/5x,a)') & ++ '<<< Warning: Maximum number of disentanglement iterations reached >>>' ++ write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>' + endif + + if (icompflag.eq.1) then +@@ -2551,8 +2551,8 @@ + ! [BIG ITERATION LOOP (iter)] + + if (.not.dis_converged) then +- write(stdout,'(/5x,a)') '<<< Warning: Maximum number of disentanglement & +- &iterations reached >>>' ++ write(stdout,'(/5x,a)') & ++ '<<< Warning: Maximum number of disentanglement iterations reached >>>' + write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>' + endif + +diff -urN wannier90-1.1.old/src/overlap.F90 wannier90-1.1.new/src/overlap.F90 +--- wannier90-1.1.old/src/overlap.F90 2009-03-07 15:44:11.000000000 +0100 ++++ wannier90-1.1.new/src/overlap.F90 2009-03-07 15:48:36.000000000 +0100 +@@ -141,8 +141,8 @@ + nn_found=.true. + nn=inn + else +- call io_error('Error reading '//trim(seedname)//'.mmn.& +- & More than one matching nearest neighbour found') ++ call io_error('Error reading '//trim(seedname)// & ++ '.mmn. More than one matching nearest neighbour found') + endif + endif + end do +diff -urN wannier90-1.1.old/src/parameters.F90 wannier90-1.1.new/src/parameters.F90 +--- wannier90-1.1.old/src/parameters.F90 2009-03-07 15:44:11.000000000 +0100 ++++ wannier90-1.1.new/src/parameters.F90 2009-03-07 15:50:46.000000000 +0100 +@@ -1054,8 +1054,9 @@ + write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+' + do nsp=1,num_species + do nat=1,atoms_species_num(nsp) +- write(stdout,'(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') '|',atoms_symbol(nsp),nat,atoms_pos_frac(:,nat,nsp),& +- '|',atoms_pos_cart(:,nat,nsp)*lenconfac,'|' ++ write(stdout,'(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') & ++& '|',atoms_symbol(nsp),nat,atoms_pos_frac(:,nat,nsp),& ++& '|',atoms_pos_cart(:,nat,nsp)*lenconfac,'|' + end do + end do + write(stdout,'(1x,a)') '*----------------------------------------------------------------------------*' +@@ -1073,8 +1074,8 @@ + write(stdout,'(1x,a)') '| Frac. Coord. l mr r z-axis x-axis Z/a |' + write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+' + do nsp=1,num_proj +- write(stdout,'(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),& +- & 2x,f4.1,1x,a1)') '|',proj_site(1,nsp),proj_site(2,nsp),& ++ write(stdout,'(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),2x,f4.1,1x,a1)')& ++& '|',proj_site(1,nsp),proj_site(2,nsp),& + proj_site(3,nsp),proj_l(nsp), proj_m(nsp),proj_radial(nsp),& + proj_z(1,nsp),proj_z(2,nsp),proj_z(3,nsp),proj_x(1,nsp),& + proj_x(2,nsp),proj_x(3,nsp),proj_zona(nsp),'|' +@@ -2738,8 +2739,8 @@ + dummy=utility_strip(in_data(line)) + dummy=adjustl(dummy) + pos1=index(dummy,':') +- if(pos1==0) call io_error('param_read_projection: malformed projection & +- &definition: '//trim(dummy)) ++ if(pos1==0) & ++ call io_error('param_read_projection: malformed projection definition: '//trim(dummy)) + sites=0 + ctemp=dummy(:pos1-1) + ! Read the atomic site +@@ -2980,11 +2981,11 @@ + endif + end if + if(sites==-1) then +- if(counter+sum(ang_states) > num_proj) call io_error('param_get_projection: & +- &too many projections defined') ++ if(counter+sum(ang_states) > num_proj) & ++ call io_error('param_get_projection: too many projections defined') + else +- if(counter+sites*sum(ang_states) > num_proj) call io_error('param_get_projection:& +- & too many projections defined') ++ if(counter+sites*sum(ang_states) > num_proj) & ++ call io_error('param_get_projection: too many projections defined') + end if + ! + if(sites==-1) then +@@ -3025,8 +3026,8 @@ + + ! check there are enough projections and add random projections if required + if (.not. lpartrandom) then +- if (counter.ne.num_proj) call io_error('param_get_projections:& +- & Fewer projections defined than the number of Wannier functions requested') ++ if (counter.ne.num_proj) call io_error(& ++ 'param_get_projections: Fewer projections defined than the number of Wannier functions requested') + else + call random_seed() + do loop=counter+1,num_proj |