A wannier90 ebuild for sci-physics/abinit

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