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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_cafe_vw.F1 subroutine argos_cafe_vw(xw,yw,vw,vwt,numw,iwat,wgt) argument
8 integer iwat(mwa) local
33 ewk=ewk+wgt(iwat(k),iset)*vvsum
50 ww=ww+wgt(iwat(i),iset)
59 visum=visum+wgt(iwat(k),iset)*vwt(i,j,k)
60 vjsum=vjsum+wgt(iwat(k),iset)*vwt(i,l,k)
73 visum=visum+wgt(iwat(k),iset)*vw(i,j,k)
74 vjsum=vjsum+wgt(iwat(k),iset)*vw(i,l,k)
H A Dargos_cafe_fnrm.F1 subroutine argos_cafe_fnrm(wgt,iwat,iwdt,fw,numw, argument
12 integer iwat(mwa),isat(msa),numw,nums
23 factor=(one/wgt(iwat(j),iset))*(one/wgt(iwat(j),iset))
H A Dargos_cafe_m.F1 subroutine argos_cafe_m(ww,ws,isat,nums,iwat,wgt) argument
9 integer iwat(msa) local
15 ww(i)=wgt(iwat(i),iset)
H A Dargos_cafe_tw.F1 subroutine argos_cafe_tw(vw,numw,iwat,wgt,ekinw) argument
8 integer iwat(mwa) local
24 ekinw=ekinw+wgt(iwat(k),iset)*ekinwa
H A Dargos_cafe_wbox.F1 subroutine argos_cafe_wbox(numw,nums,iwat,isat,isml,ishop,wsm,wgt) argument
10 integer numw,nums,iwat(mwa),isat(msa),isml(msa),ishop(msa)
19 wbox=wbox+wgt(iwat(i),iset)
H A Dargos_cafe_comb.F1 subroutine argos_cafe_comb(numw,iwat,xwm,nums,isat,xs,wgt) argument
11 integer iwat(msa),isat(msa)
22 ww=ww+wgt(iwat(iwa),iset)
H A Dargos_cafe_slowt.F1 subroutine argos_cafe_slowt(vw,numw,vs,nums,iwat,isat,wgt) argument
10 integer iwat(mwa),isat(msa)
22 vb(k)=vb(k)+wgt(iwat(j),iset)*vw(i,k,j)
H A Dargos_cafe_slowr.F1 subroutine argos_cafe_slowr(xw,vw,numw,xs,vs,nums,iwat,isat,wgt) argument
11 integer iwat(mwa),isat(msa)
27 abc(1)=abc(1)+wgt(iwat(k),iset)
29 abc(2)=abc(2)+wgt(iwat(k),iset)
31 abc(3)=abc(3)+wgt(iwat(k),iset)
36 vbc(j)=vbc(j)+wgt(iwat(k),iset)*vw(i,j,k)
77 wfac=wgt(iwat(k),iset)
H A Dargos_cafe_lpfrog_bc.F2 + isdt,isat,xs,ys,vs,vst,fs,nums,iwat,wgt,iwgmn,isgan)
18 integer iwat(mwa)
26 factor=tstep/wgt(iwat(iwa),iset)
68 call argos_cafe_tw(vwt,numw,iwat,dbl_mb(i_mas),ekin(1))
77 factor=tstep/wgt(iwat(iwa),iset)
H A Dargos_cafe_gauss1.F2 + numw,nums,vw,vs,iwdt,isdt,iwat,isat,wgt)
12 integer iwdt(mwm),isdt(msa),iwat(mwa),isat(msa)
22 if(facdof.gt.zero) tdev=sqrt(facdof/wgt(iwat(iwa),iset))
H A Dargos_cafe_vscal.F2 + numw,nums,vw,vwt,vs,vst,iwdt,isdt,iwat,isat,wgt) argument
14 integer iwdt(mwm),isdt(msa),iwat(mwa),isat(msa) local
33 ekwcg=ekwcg+wgt(iwat(iwa),iset)*(vw(iwm,1,iwa)*vw(iwm,1,iwa)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_cafe_vw.F1 subroutine argos_cafe_vw(xw,yw,vw,vwt,numw,iwat,wgt) argument
8 integer iwat(mwa)
33 ewk=ewk+wgt(iwat(k),iset)*vvsum
50 ww=ww+wgt(iwat(i),iset)
59 visum=visum+wgt(iwat(k),iset)*vwt(i,j,k)
60 vjsum=vjsum+wgt(iwat(k),iset)*vwt(i,l,k)
73 visum=visum+wgt(iwat(k),iset)*vw(i,j,k)
74 vjsum=vjsum+wgt(iwat(k),iset)*vw(i,l,k)
H A Dargos_cafe_fnrm.F1 subroutine argos_cafe_fnrm(wgt,iwat,iwdt,fw,numw, argument
12 integer iwat(mwa),isat(msa),numw,nums local
23 factor=(one/wgt(iwat(j),iset))*(one/wgt(iwat(j),iset))
H A Dargos_cafe_m.F1 subroutine argos_cafe_m(ww,ws,isat,nums,iwat,wgt) argument
9 integer iwat(msa)
15 ww(i)=wgt(iwat(i),iset)
H A Dargos_cafe_tw.F1 subroutine argos_cafe_tw(vw,numw,iwat,wgt,ekinw) argument
8 integer iwat(mwa)
24 ekinw=ekinw+wgt(iwat(k),iset)*ekinwa
H A Dargos_cafe_wbox.F1 subroutine argos_cafe_wbox(numw,nums,iwat,isat,isml,ishop,wsm,wgt) argument
10 integer numw,nums,iwat(mwa),isat(msa),isml(msa),ishop(msa)
19 wbox=wbox+wgt(iwat(i),iset)
H A Dargos_cafe_comb.F1 subroutine argos_cafe_comb(numw,iwat,xwm,nums,isat,xs,wgt) argument
11 integer iwat(msa),isat(msa)
22 ww=ww+wgt(iwat(iwa),iset)
H A Dargos_cafe_slowt.F1 subroutine argos_cafe_slowt(vw,numw,vs,nums,iwat,isat,wgt) argument
10 integer iwat(mwa),isat(msa)
22 vb(k)=vb(k)+wgt(iwat(j),iset)*vw(i,k,j)
H A Dargos_cafe_slowr.F1 subroutine argos_cafe_slowr(xw,vw,numw,xs,vs,nums,iwat,isat,wgt) argument
11 integer iwat(mwa),isat(msa)
27 abc(1)=abc(1)+wgt(iwat(k),iset)
29 abc(2)=abc(2)+wgt(iwat(k),iset)
31 abc(3)=abc(3)+wgt(iwat(k),iset)
36 vbc(j)=vbc(j)+wgt(iwat(k),iset)*vw(i,j,k)
77 wfac=wgt(iwat(k),iset)
H A Dargos_cafe_lpfrog_bc.F2 + isdt,isat,xs,ys,vs,vst,fs,nums,iwat,wgt,iwgmn,isgan)
18 integer iwat(mwa)
26 factor=tstep/wgt(iwat(iwa),iset)
68 call argos_cafe_tw(vwt,numw,iwat,dbl_mb(i_mas),ekin(1))
77 factor=tstep/wgt(iwat(iwa),iset)
H A Dargos_cafe_gauss1.F2 + numw,nums,vw,vs,iwdt,isdt,iwat,isat,wgt) argument
12 integer iwdt(mwm),isdt(msa),iwat(mwa),isat(msa) local
22 if(facdof.gt.zero) tdev=sqrt(facdof/wgt(iwat(iwa),iset))
H A Dargos_cafe_vscal.F2 + numw,nums,vw,vwt,vs,vst,iwdt,isdt,iwat,isat,wgt)
14 integer iwdt(mwm),isdt(msa),iwat(mwa),isat(msa)
33 ekwcg=ekwcg+wgt(iwat(iwa),iset)*(vw(iwm,1,iwa)*vw(iwm,1,iwa)
H A Dargos_cafe_pardif.F1 subroutine argos_cafe_pardif(wgt,vdw,chg,iwat,iwqt,mwb, argument
11 integer iwat(mwa),iwqt(mwa) local
/dports/science/code_saturne/code_saturne-7.1.0/src/comb/
H A Dcs_coal_thfieldconv2.f90173 + xwat/x2 * ehsoli(iwat(ichcor(icla)),i+1)
206 + xwat/x2 * ehsoli(iwat(ichcor(icla)),i)
237 + xwat/x2 * ehsoli(iwat(ichcor(icla)),i )
242 + xwat/x2 * ehsoli(iwat(ichcor(icla)),i+1)
/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/analysis/
H A Ddensity.py1109 for iwat in range(len(pos[0])): # super-ugly loop
1110 p = tuple([wp[iwat] for wp in pos])
1112 …print("Smearing out atom position {0:4d}/{1:5d} with RMSF {2:4.2f} A\r".format(iwat + 1, len(pos[0…
1120 for iwat, coord in enumerate(coordinates):
1121 if rmsf[iwat] == 0:
1124 c=coord, sigma=rmsf[iwat])
1125 …"Smearing out atom position {0:4d}/{1:5d} with RMSF {2:4.2f} A\r".format(iwat + 1, N, rmsf[iwat]),)

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