/dports/science/dftbplus/dftbplus-19.1/external/poisson/ |
H A D | structure.F90 | 236 xhlp=-boxsiz(1,3)*boxsiz(2,2)*boxsiz(3,1)+boxsiz(1,2)*boxsiz(2,3)*boxsiz(3,1) 237 xhlp=xhlp+boxsiz(1,3)*boxsiz(2,1)*boxsiz(3,2) 242 xinvbox(1,1)=(-boxsiz(2,3)*boxsiz(3,2)+boxsiz(2,2)*boxsiz(3,3))/xhlp 243 xinvbox(2,1)=(boxsiz(2,3)*boxsiz(3,1)-boxsiz(2,1)*boxsiz(3,3))/xhlp 244 xinvbox(3,1)=(-boxsiz(2,2)*boxsiz(3,1)+boxsiz(2,1)*boxsiz(3,2))/xhlp 246 xinvbox(1,2)=(boxsiz(1,3)*boxsiz(3,2)-boxsiz(1,2)*boxsiz(3,3))/xhlp 247 xinvbox(2,2)=(-boxsiz(1,3)*boxsiz(3,1)+boxsiz(1,1)*boxsiz(3,3))/xhlp 248 xinvbox(3,2)=(boxsiz(1,2)*boxsiz(3,1)-boxsiz(1,1)*boxsiz(3,2))/xhlp 250 xinvbox(1,3)=(-boxsiz(1,3)*boxsiz(2,2)+boxsiz(1,2)*boxsiz(2,3))/xhlp 251 xinvbox(2,3)=(boxsiz(1,3)*boxsiz(2,1)-boxsiz(1,1)*boxsiz(2,3))/xhlp [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_space_resize.F | 28 boxsiz(ibx,1)=boxsiz(ibx,1)-boxsiz(ibx-1,1) 35 boxsiz(ibx,1)=factor*boxsiz(ibx,1) 36 if(boxsiz(ibx,1).lt.bxmin) boxsiz(ibx,1)=bxmin 46 if(ibx.gt.1) boxsiz(ibx,1)=boxsiz(ibx,1)+boxsiz(ibx-1,1) 54 boxsiz(iby,2)=boxsiz(iby,2)-boxsiz(iby-1,2) 61 boxsiz(iby,2)=factor*boxsiz(iby,2) 62 if(boxsiz(iby,2).lt.bymin) boxsiz(iby,2)=bymin 72 if(iby.gt.1) boxsiz(iby,2)=boxsiz(iby,2)+boxsiz(iby-1,2) 80 boxsiz(ibz,3)=boxsiz(ibz,3)-boxsiz(ibz-1,3) 87 boxsiz(ibz,3)=factor*boxsiz(ibz,3) [all …]
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H A D | argos_space_bscale.F | 1 subroutine argos_space_bscale(boxsiz) argument 7 real*8 boxsiz(maxbox,3) 14 boxscl=box(1)/boxsiz(nbx,1) 16 boxsiz(ibx,1)=boxscl*boxsiz(ibx,1) 18 boxscl=box(2)/boxsiz(nby,2) 20 boxsiz(iby,2)=boxscl*boxsiz(iby,2) 22 boxscl=box(3)/boxsiz(nbz,3) 24 boxsiz(ibz,3)=boxscl*boxsiz(ibz,3)
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H A D | argos_space_listbb.F | 1 subroutine argos_space_listbb(ibownr,boxsiz,lbbl) argument 10 real*8 boxsiz(maxbox,3) 45 dx=boxsiz(ihx,1)-boxsiz(ilx+1,1) 48 if(ilx.gt.0) dxtmp=boxsiz(ilx,1) 49 if(ihx.lt.nbx-1) dxtmp=dxtmp-boxsiz(ihx+1,1)+box(1) 70 dy=boxsiz(ihy,2)-boxsiz(ily+1,2) 73 if(ily.gt.0) dytmp=boxsiz(ily,2) 74 if(ihy.lt.nby-1) dytmp=dytmp-boxsiz(ihy+1,2)+box(2) 95 dz=boxsiz(ihz,3)-boxsiz(ilz+1,3) 98 if(ilz.gt.0) dztmp=boxsiz(ilz,3) [all …]
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H A D | argos_space_numbb.F | 1 subroutine argos_space_numbb(ibownr,boxsiz) argument 12 real*8 boxsiz(maxbox,3) 24 write(lfndbg,'(6f12.6)') (boxsiz(i,1),i=1,nbx) 25 write(lfndbg,'(6f12.6)') (boxsiz(i,2),i=1,nby) 26 write(lfndbg,'(6f12.6)') (boxsiz(i,3),i=1,nbz) 58 dx=boxsiz(ihx,1)-boxsiz(ilx+1,1) 61 if(ilx.gt.0) dxtmp=boxsiz(ilx,1) 83 dy=boxsiz(ihy,2)-boxsiz(ily+1,2) 86 if(ily.gt.0) dytmp=boxsiz(ily,2) 108 dz=boxsiz(ihz,3)-boxsiz(ilz+1,3) [all …]
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H A D | argos_space_diffbb.F | 1 logical function argos_space_diffbb(boxsiz,ibxrng) 8 real*8 boxsiz(maxbox,3) local 39 rd=rd+boxsiz(ib,1) 53 rd=rd+boxsiz(ib,1) 70 rd=rd+boxsiz(ib,2) 84 rd=rd+boxsiz(ib,2) 101 rd=rd+boxsiz(ib,3) 115 rd=rd+boxsiz(ib,3)
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H A D | argos_space_wrtbxsz.F | 1 subroutine argos_space_wrtbxsz(lfn,boxsiz) argument 7 real*8 boxsiz(maxbox,3) 12 write(lfn,1000) 1,nbx,(boxsiz(i,1),i=1,nbx) 13 write(lfn,1000) 2,nby,(boxsiz(i,2),i=1,nby) 14 write(lfn,1000) 3,nbz,(boxsiz(i,3),i=1,nbz)
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H A D | argos_space_wrest.F | 1 subroutine argos_space_wrest(lfn,lbbl,ltemp,mdim,boxsiz) argument 11 real*8 boxsiz(maxbox,3) local 20 write(lfn,1002) (boxsiz(i,1),i=1,nbx) 21 write(lfn,1002) (boxsiz(i,2),i=1,nby) 22 write(lfn,1002) (boxsiz(i,3),i=1,nbz)
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H A D | argos_space_rrest.F | 1 logical function argos_space_rrest(lfn,fil,lbbl,ltemp,mdim,boxsiz) 16 real*8 boxsiz(maxbox,3) 38 read(lfn,1002) (boxsiz(i,1),i=1,nbxp) 39 read(lfn,1002) (boxsiz(i,2),i=1,nbyp) 40 read(lfn,1002) (boxsiz(i,3),i=1,nbzp) 55 call ga_brdcst(msp_10,boxsiz,nbytes,0)
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H A D | argos_space_ownerw.F | 1 subroutine argos_space_ownerw(xw,iwl,numwm,boxsiz,ibownr) argument 8 real*8 boxsiz(maxbox,3) 39 if(xt(1)/nwa+boxh(1).gt.boxsiz(i,1)) ibx=i 42 if(xt(2)/nwa+boxh(2).gt.boxsiz(i,2)) iby=i 45 if(xt(3)/nwa+boxh(3).gt.boxsiz(i,3)) ibz=i
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H A D | argos_space_rdrest.F | 1 logical function argos_space_rdrest(lfn,fil,boxsiz) 10 real*8 boxsiz(maxbox,3) 21 + mbbl+1,boxsiz)
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H A D | argos_space_decomp.F | 1 subroutine argos_space_decomp(ibownr,boxsiz,iburen,ibindx) argument 10 real*8 boxsiz(maxbox,3) 25 boxsiz(ibx,1)=(box(1)*dble(ibx))/dble(nbx) 29 boxsiz(iby,2)=(box(2)*dble(iby))/dble(nby) 33 boxsiz(ibz,3)=(box(3)*dble(ibz))/dble(nbz)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_space_resize.F | 28 boxsiz(ibx,1)=boxsiz(ibx,1)-boxsiz(ibx-1,1) 35 boxsiz(ibx,1)=factor*boxsiz(ibx,1) 36 if(boxsiz(ibx,1).lt.bxmin) boxsiz(ibx,1)=bxmin 46 if(ibx.gt.1) boxsiz(ibx,1)=boxsiz(ibx,1)+boxsiz(ibx-1,1) 54 boxsiz(iby,2)=boxsiz(iby,2)-boxsiz(iby-1,2) 61 boxsiz(iby,2)=factor*boxsiz(iby,2) 62 if(boxsiz(iby,2).lt.bymin) boxsiz(iby,2)=bymin 72 if(iby.gt.1) boxsiz(iby,2)=boxsiz(iby,2)+boxsiz(iby-1,2) 80 boxsiz(ibz,3)=boxsiz(ibz,3)-boxsiz(ibz-1,3) 87 boxsiz(ibz,3)=factor*boxsiz(ibz,3) [all …]
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H A D | argos_space_bscale.F | 1 subroutine argos_space_bscale(boxsiz) argument 7 real*8 boxsiz(maxbox,3) 14 boxscl=box(1)/boxsiz(nbx,1) 16 boxsiz(ibx,1)=boxscl*boxsiz(ibx,1) 18 boxscl=box(2)/boxsiz(nby,2) 20 boxsiz(iby,2)=boxscl*boxsiz(iby,2) 22 boxscl=box(3)/boxsiz(nbz,3) 24 boxsiz(ibz,3)=boxscl*boxsiz(ibz,3)
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H A D | argos_space_listbb.F | 1 subroutine argos_space_listbb(ibownr,boxsiz,lbbl) argument 10 real*8 boxsiz(maxbox,3) 45 dx=boxsiz(ihx,1)-boxsiz(ilx+1,1) 48 if(ilx.gt.0) dxtmp=boxsiz(ilx,1) 49 if(ihx.lt.nbx-1) dxtmp=dxtmp-boxsiz(ihx+1,1)+box(1) 70 dy=boxsiz(ihy,2)-boxsiz(ily+1,2) 73 if(ily.gt.0) dytmp=boxsiz(ily,2) 74 if(ihy.lt.nby-1) dytmp=dytmp-boxsiz(ihy+1,2)+box(2) 95 dz=boxsiz(ihz,3)-boxsiz(ilz+1,3) 98 if(ilz.gt.0) dztmp=boxsiz(ilz,3) [all …]
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H A D | argos_space_numbb.F | 1 subroutine argos_space_numbb(ibownr,boxsiz) argument 12 real*8 boxsiz(maxbox,3) 24 write(lfndbg,'(6f12.6)') (boxsiz(i,1),i=1,nbx) 25 write(lfndbg,'(6f12.6)') (boxsiz(i,2),i=1,nby) 26 write(lfndbg,'(6f12.6)') (boxsiz(i,3),i=1,nbz) 58 dx=boxsiz(ihx,1)-boxsiz(ilx+1,1) 61 if(ilx.gt.0) dxtmp=boxsiz(ilx,1) 83 dy=boxsiz(ihy,2)-boxsiz(ily+1,2) 86 if(ily.gt.0) dytmp=boxsiz(ily,2) 108 dz=boxsiz(ihz,3)-boxsiz(ilz+1,3) [all …]
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H A D | argos_space_diffbb.F | 1 logical function argos_space_diffbb(boxsiz,ibxrng) 8 real*8 boxsiz(maxbox,3) 39 rd=rd+boxsiz(ib,1) 53 rd=rd+boxsiz(ib,1) 70 rd=rd+boxsiz(ib,2) 84 rd=rd+boxsiz(ib,2) 101 rd=rd+boxsiz(ib,3) 115 rd=rd+boxsiz(ib,3)
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H A D | argos_space_wrtbxsz.F | 1 subroutine argos_space_wrtbxsz(lfn,boxsiz) argument 7 real*8 boxsiz(maxbox,3) 12 write(lfn,1000) 1,nbx,(boxsiz(i,1),i=1,nbx) 13 write(lfn,1000) 2,nby,(boxsiz(i,2),i=1,nby) 14 write(lfn,1000) 3,nbz,(boxsiz(i,3),i=1,nbz)
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H A D | argos_space_wrest.F | 1 subroutine argos_space_wrest(lfn,lbbl,ltemp,mdim,boxsiz) argument 11 real*8 boxsiz(maxbox,3) 20 write(lfn,1002) (boxsiz(i,1),i=1,nbx) 21 write(lfn,1002) (boxsiz(i,2),i=1,nby) 22 write(lfn,1002) (boxsiz(i,3),i=1,nbz)
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H A D | argos_space_rrest.F | 1 logical function argos_space_rrest(lfn,fil,lbbl,ltemp,mdim,boxsiz) 16 real*8 boxsiz(maxbox,3) 38 read(lfn,1002) (boxsiz(i,1),i=1,nbxp) 39 read(lfn,1002) (boxsiz(i,2),i=1,nbyp) 40 read(lfn,1002) (boxsiz(i,3),i=1,nbzp) 55 call ga_brdcst(msp_10,boxsiz,nbytes,0)
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H A D | argos_space_ownerw.F | 1 subroutine argos_space_ownerw(xw,iwl,numwm,boxsiz,ibownr) argument 8 real*8 boxsiz(maxbox,3) 39 if(xt(1)/nwa+boxh(1).gt.boxsiz(i,1)) ibx=i 42 if(xt(2)/nwa+boxh(2).gt.boxsiz(i,2)) iby=i 45 if(xt(3)/nwa+boxh(3).gt.boxsiz(i,3)) ibz=i
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H A D | argos_space_rdrest.F | 1 logical function argos_space_rdrest(lfn,fil,boxsiz) 10 real*8 boxsiz(maxbox,3) 21 + mbbl+1,boxsiz)
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H A D | argos_space_decomp.F | 1 subroutine argos_space_decomp(ibownr,boxsiz,iburen,ibindx) argument 10 real*8 boxsiz(maxbox,3) 25 boxsiz(ibx,1)=(box(1)*dble(ibx))/dble(nbx) 29 boxsiz(iby,2)=(box(2)*dble(iby))/dble(nby) 33 boxsiz(ibz,3)=(box(3)*dble(ibz))/dble(nbz)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/space/ |
H A D | sp_main.F | 3463 boxsiz(ibx,1)=boxscl*boxsiz(ibx,1) 3467 boxsiz(iby,2)=boxscl*boxsiz(iby,2) 3471 boxsiz(ibz,3)=boxscl*boxsiz(ibz,3) 3795 boxsiz(ibx,1)=boxsiz(ibx,1)-boxsiz(ibx-1,1) 3802 boxsiz(ibx,1)=factor*boxsiz(ibx,1) 3813 if(ibx.gt.1) boxsiz(ibx,1)=boxsiz(ibx,1)+boxsiz(ibx-1,1) 3821 boxsiz(iby,2)=boxsiz(iby,2)-boxsiz(iby-1,2) 3828 boxsiz(iby,2)=factor*boxsiz(iby,2) 3839 if(iby.gt.1) boxsiz(iby,2)=boxsiz(iby,2)+boxsiz(iby-1,2) 3847 boxsiz(ibz,3)=boxsiz(ibz,3)-boxsiz(ibz-1,3) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/space/ |
H A D | sp_main.F | 3463 boxsiz(ibx,1)=boxscl*boxsiz(ibx,1) 3467 boxsiz(iby,2)=boxscl*boxsiz(iby,2) 3471 boxsiz(ibz,3)=boxscl*boxsiz(ibz,3) 3795 boxsiz(ibx,1)=boxsiz(ibx,1)-boxsiz(ibx-1,1) 3802 boxsiz(ibx,1)=factor*boxsiz(ibx,1) 3813 if(ibx.gt.1) boxsiz(ibx,1)=boxsiz(ibx,1)+boxsiz(ibx-1,1) 3821 boxsiz(iby,2)=boxsiz(iby,2)-boxsiz(iby-1,2) 3828 boxsiz(iby,2)=factor*boxsiz(iby,2) 3839 if(iby.gt.1) boxsiz(iby,2)=boxsiz(iby,2)+boxsiz(iby-1,2) 3847 boxsiz(ibz,3)=boxsiz(ibz,3)-boxsiz(ibz-1,3) [all …]
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