From 8226aac1ae4cd59df3470cb97a45b6b0c871f1da Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Fri, 12 Jul 2013 05:23:02 +0000 Subject: [PATCH] HvD: Added indentation for readability. --- src/esp/esp_grid.F | 102 ++++++++++++++++++++++----------------------- 1 file changed, 50 insertions(+), 52 deletions(-) diff --git a/src/esp/esp_grid.F b/src/esp/esp_grid.F index bc8b92c6df..4d7d319b89 100644 --- a/src/esp/esp_grid.F +++ b/src/esp/esp_grid.F @@ -16,72 +16,70 @@ c integer i,ix,iy,iz,ia,j c if(newgrd.eq.0) then - if(me.eq.0) then - call util_file_name('grid',.false.,.false.,grdfil) - open(unit=lfngrd,file=grdfil,form='formatted',status='old') - rewind(lfngrd) - read(lfngrd,'(i10,f20.10)') ngrid,charge - do 10 i=1,ngrid - read(lfngrd,'(4f20.10)') (g(j,i),j=1,3),v(i) - 10 continue - close(unit=lfngrd) - endif - call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + if(me.eq.0) then + call util_file_name('grid',.false.,.false.,grdfil) + open(unit=lfngrd,file=grdfil,form='formatted',status='old') + rewind(lfngrd) + read(lfngrd,'(i10,f20.10)') ngrid,charge + do 10 i=1,ngrid + read(lfngrd,'(4f20.10)') (g(j,i),j=1,3),v(i) + 10 continue + close(unit=lfngrd) + endif + call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) else c -c determine actual number of grid points +c determine actual number of grid points c - if(me.eq.0) then - rcut2=rcut*rcut - ngrid=1 - do 1 iz=0,mgrid(3)+1 - do 2 iy=0,mgrid(2)+1 - do 3 ix=0,mgrid(1)+1 - g(1,ngrid)=xmin(1)-rcut+dble(ix)*spac - g(2,ngrid)=xmin(2)-rcut+dble(iy)*spac - g(3,ngrid)=xmin(3)-rcut+dble(iz)*spac - dmin=rcut2 - ia=1 - do 4 i=1,natoms - rad2=(cnm2au*radius(int(q(i))))**2 - d=(g(1,ngrid)-x(1,i))*(g(1,ngrid)-x(1,i)) - + +(g(2,ngrid)-x(2,i))*(g(2,ngrid)-x(2,i)) - + +(g(3,ngrid)-x(3,i))*(g(3,ngrid)-x(3,i)) -c if(d.lt.rad2) goto 3 - if(rad2-d.gt.small) goto 3 -c if(d.lt.dmin) dmin=d - if(dmin-d.gt.small) dmin=d - 4 continue -c if(dmin.lt.rcut2) then - if(rcut2-dmin.gt.small) then -cx write(*,'(i5,7f12.6)') ngrid,(x(i,1),i=1,3), -cx + (g(i,ngrid),i=1,3),sqrt(dmin) - ngrid=ngrid+1 - if(ngrid.gt.mxgrid) call md_abort('Not enough memory available',0) - endif - 3 continue - 2 continue - 1 continue - ngrid=ngrid-1 - endif + if(me.eq.0) then + rcut2=rcut*rcut + ngrid=1 + do 1 iz=0,mgrid(3)+1 + do 2 iy=0,mgrid(2)+1 + do 3 ix=0,mgrid(1)+1 + g(1,ngrid)=xmin(1)-rcut+dble(ix)*spac + g(2,ngrid)=xmin(2)-rcut+dble(iy)*spac + g(3,ngrid)=xmin(3)-rcut+dble(iz)*spac + dmin=rcut2 + ia=1 + do 4 i=1,natoms + rad2=(cnm2au*radius(int(q(i))))**2 + d=(g(1,ngrid)-x(1,i))*(g(1,ngrid)-x(1,i)) + + +(g(2,ngrid)-x(2,i))*(g(2,ngrid)-x(2,i)) + + +(g(3,ngrid)-x(3,i))*(g(3,ngrid)-x(3,i)) + if(rad2-d.gt.small) goto 3 + if(dmin-d.gt.small) dmin=d + 4 continue + if(rcut2-dmin.gt.small) then +cx write(*,'(i5,7f12.6)') ngrid,(x(i,1),i=1,3), +cx + (g(i,ngrid),i=1,3),sqrt(dmin) + ngrid=ngrid+1 + if(ngrid.gt.mxgrid) + + call md_abort('Not enough memory available',0) + endif + 3 continue + 2 continue + 1 continue + ngrid=ngrid-1 + endif endif c c broadcast grid to other nodes c if(np.gt.0) then - call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - call ga_brdcst(mre_002,g,3*ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + call ga_brdcst(mre_002,g,3*ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) endif c c determine gridpoints handled by current node c if(np.gt.1) then - ngfr=me*(ngrid/np)+1 - ngto=(me+1)*(ngrid/np) - if(me.eq.np-1) ngto=ngrid + ngfr=me*(ngrid/np)+1 + ngto=(me+1)*(ngrid/np) + if(me.eq.np-1) ngto=ngrid else - ngfr=1 - ngto=ngrid + ngfr=1 + ngto=ngrid endif c return