| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_congra.F | 1 subroutine argos_congra(iwdt,xw,yw,vw,fw,pcgw, argument
16 real*8 pcgw(mwm,3,mwa),pcgs(msa,3),ww(mwa),ws(msa)
71 pcgw(iwm,ix,iwa)=zero
164 pcgw(iwm,ix,iwa)=fw(iwm,ix,iwa)+beta1*pcgw(iwm,ix,iwa)
165 pnorm=pnorm+pcgw(iwm,ix,iwa)**2
166 ypa=ypa+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
206 xw(iwm,ix,iwa)=vw(iwm,ix,iwa)+beta2*pcgw(iwm,ix,iwa)/ww(iwa)
276 ypb=ypb+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
336 dxstep=beta4*pcgw(iwm,ix,iwa)/ww(iwa)
427 pcgw(iwm,ix,iwa)=(yw(iwm,ix,iwa)-vw(iwm,ix,iwa))*ww(iwa)/beta4
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_congra.F | 1 subroutine argos_congra(iwdt,xw,yw,vw,fw,pcgw, argument
16 real*8 pcgw(mwm,3,mwa),pcgs(msa,3),ww(mwa),ws(msa)
71 pcgw(iwm,ix,iwa)=zero
164 pcgw(iwm,ix,iwa)=fw(iwm,ix,iwa)+beta1*pcgw(iwm,ix,iwa)
165 pnorm=pnorm+pcgw(iwm,ix,iwa)**2
166 ypa=ypa+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
206 xw(iwm,ix,iwa)=vw(iwm,ix,iwa)+beta2*pcgw(iwm,ix,iwa)/ww(iwa)
276 ypb=ypb+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
336 dxstep=beta4*pcgw(iwm,ix,iwa)/ww(iwa)
427 pcgw(iwm,ix,iwa)=(yw(iwm,ix,iwa)-vw(iwm,ix,iwa))*ww(iwa)/beta4
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwmd/ |
| H A D | md_main.F | 716 subroutine md_congra(iwdt,xw,yw,vw,fw,pcgw, argument
731 real*8 pcgw(mwm,3,mwa),pcgs(msa,3),ww(mwa),ws(msa)
786 pcgw(iwm,ix,iwa)=zero
879 pcgw(iwm,ix,iwa)=fw(iwm,ix,iwa)+beta1*pcgw(iwm,ix,iwa)
880 pnorm=pnorm+pcgw(iwm,ix,iwa)**2
881 ypa=ypa+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
921 xw(iwm,ix,iwa)=vw(iwm,ix,iwa)+beta2*pcgw(iwm,ix,iwa)/ww(iwa)
989 ypb=ypb+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
1049 dxstep=beta4*pcgw(iwm,ix,iwa)/ww(iwa)
1140 pcgw(iwm,ix,iwa)=(yw(iwm,ix,iwa)-vw(iwm,ix,iwa))*ww(iwa)/beta4
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwmd/ |
| H A D | md_main.F | 716 subroutine md_congra(iwdt,xw,yw,vw,fw,pcgw, argument
731 real*8 pcgw(mwm,3,mwa),pcgs(msa,3),ww(mwa),ws(msa)
786 pcgw(iwm,ix,iwa)=zero
879 pcgw(iwm,ix,iwa)=fw(iwm,ix,iwa)+beta1*pcgw(iwm,ix,iwa)
880 pnorm=pnorm+pcgw(iwm,ix,iwa)**2
881 ypa=ypa+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
921 xw(iwm,ix,iwa)=vw(iwm,ix,iwa)+beta2*pcgw(iwm,ix,iwa)/ww(iwa)
989 ypb=ypb+pcgw(iwm,ix,iwa)*fw(iwm,ix,iwa)
1049 dxstep=beta4*pcgw(iwm,ix,iwa)/ww(iwa)
1140 pcgw(iwm,ix,iwa)=(yw(iwm,ix,iwa)-vw(iwm,ix,iwa))*ww(iwa)/beta4
|