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/dports/science/dftbplus/dftbplus-19.1/external/poisson/
H A Dstructure.F90236 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_space_resize.F28 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 …]
H A Dargos_space_bscale.F1 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)
H A Dargos_space_listbb.F1 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 …]
H A Dargos_space_numbb.F1 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 …]
H A Dargos_space_diffbb.F1 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)
H A Dargos_space_wrtbxsz.F1 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)
H A Dargos_space_wrest.F1 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)
H A Dargos_space_rrest.F1 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)
H A Dargos_space_ownerw.F1 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
H A Dargos_space_rdrest.F1 logical function argos_space_rdrest(lfn,fil,boxsiz)
10 real*8 boxsiz(maxbox,3)
21 + mbbl+1,boxsiz)
H A Dargos_space_decomp.F1 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_space_resize.F28 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 …]
H A Dargos_space_bscale.F1 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)
H A Dargos_space_listbb.F1 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 …]
H A Dargos_space_numbb.F1 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 …]
H A Dargos_space_diffbb.F1 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)
H A Dargos_space_wrtbxsz.F1 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)
H A Dargos_space_wrest.F1 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)
H A Dargos_space_rrest.F1 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)
H A Dargos_space_ownerw.F1 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
H A Dargos_space_rdrest.F1 logical function argos_space_rdrest(lfn,fil,boxsiz)
10 real*8 boxsiz(maxbox,3)
21 + mbbl+1,boxsiz)
H A Dargos_space_decomp.F1 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/space/
H A Dsp_main.F3463 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/space/
H A Dsp_main.F3463 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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