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Searched refs:jtauy (Results 1 – 13 of 13) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3c.F692 do jtauy=-repv(2),repv(2)
766 do jtauy=-repv(2),repv(2)
768 repmax(2)=min(repv(2),jtauy+repv(2))
841 do jtauy=-repv(2),repv(2)
918 do jtauy=-repv(2),repv(2)
1775 do jtauy=-rep_cn(2),rep_cn(2)
1920 do jtauy=-repv(2),repv(2)
1922 repmax(2)=min(repv(2),jtauy+repv(2))
2072 do jtauy=-repv(2),repv(2)
2227 do jtauy=-repv(2),repv(2)
[all …]
H A Dnwpwxc_vdw3a.patch3605 - ENDDO !jtauy
3629 - do jtauy=-repv(2),repv(2)
3676 - ENDDO !jtauy
3749 - ENDDO !jtauy
3827 - ENDDO !jtauy
4664 - enddo !jtauy
4689 - do jtauy=-repv(2),repv(2)
4797 - ENDDO !jtauy
4934 - ENDDO !jtauy
4960 - do jtauy=-repv(2),repv(2)
[all …]
H A Dnwpwxc_vdw3c.F.old670 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
718 do jtauy=-repv(2),repv(2)
720 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
766 ENDDO !jtauy
791 do jtauy=-repv(2),repv(2)
794 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
834 ENDDO !jtauy
858 do jtauy=-repv(2),repv(2)
861 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
872 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3c.F692 do jtauy=-repv(2),repv(2)
766 do jtauy=-repv(2),repv(2)
768 repmax(2)=min(repv(2),jtauy+repv(2))
841 do jtauy=-repv(2),repv(2)
918 do jtauy=-repv(2),repv(2)
1775 do jtauy=-rep_cn(2),rep_cn(2)
1920 do jtauy=-repv(2),repv(2)
1922 repmax(2)=min(repv(2),jtauy+repv(2))
2072 do jtauy=-repv(2),repv(2)
2227 do jtauy=-repv(2),repv(2)
[all …]
H A Dnwpwxc_vdw3c.F.old670 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
718 do jtauy=-repv(2),repv(2)
720 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
766 ENDDO !jtauy
791 do jtauy=-repv(2),repv(2)
794 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
834 ENDDO !jtauy
858 do jtauy=-repv(2),repv(2)
861 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
872 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3c.F692 do jtauy=-repv(2),repv(2)
766 do jtauy=-repv(2),repv(2)
768 repmax(2)=min(repv(2),jtauy+repv(2))
841 do jtauy=-repv(2),repv(2)
918 do jtauy=-repv(2),repv(2)
1757 do jtauy=-rep_cn(2),rep_cn(2)
1891 do jtauy=-repv(2),repv(2)
1893 repmax(2)=min(repv(2),jtauy+repv(2))
2028 do jtauy=-repv(2),repv(2)
2168 do jtauy=-repv(2),repv(2)
[all …]
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcore.f902817 INTEGER :: n,jtaux,jtauy,jtauz,iat,jat,kat local
2866 do jtauy=-repv(2),repv(2)
2937 do jtauy=-repv(2),repv(2)
3007 do jtauy=-repv(2),repv(2)
3081 do jtauy=-repv(2),repv(2)
3082 repmin(2)=max(-repv(2),jtauy-repv(2))
3083 repmax(2)=min(repv(2),jtauy+repv(2))
3799 do jtauy=-rep_cn(2),rep_cn(2)
3930 do jtauy=-repv(2),repv(2)
4062 do jtauy=-repv(2),repv(2)
[all …]
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcore.f902763 INTEGER :: n,jtaux,jtauy,jtauz,iat,jat,kat local
2811 do jtauy=-repv(2),repv(2)
2880 do jtauy=-repv(2),repv(2)
2949 do jtauy=-repv(2),repv(2)
3021 do jtauy=-repv(2),repv(2)
3022 repmin(2)=max(-repv(2),jtauy-repv(2))
3023 repmax(2)=min(repv(2),jtauy+repv(2))
3701 do jtauy=-rep_cn(2),rep_cn(2)
3827 do jtauy=-repv(2),repv(2)
3953 do jtauy=-repv(2),repv(2)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcore.f902871 do jtauy=-repv(2),repv(2)
2942 do jtauy=-repv(2),repv(2)
2944 repmax(2)=min(repv(2),jtauy+repv(2))
3012 do jtauy=-repv(2),repv(2)
3086 do jtauy=-repv(2),repv(2)
3087 repmin(2)=max(-repv(2),jtauy-repv(2))
3088 repmax(2)=min(repv(2),jtauy+repv(2))
3814 do jtauy=-rep_cn(2),rep_cn(2)
3945 do jtauy=-repv(2),repv(2)
4077 do jtauy=-repv(2),repv(2)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3c.F667 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
715 do jtauy=-repv(2),repv(2)
717 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
788 do jtauy=-repv(2),repv(2)
790 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
791 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
855 do jtauy=-repv(2),repv(2)
857 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
858 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
869 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3c.F670 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
718 do jtauy=-repv(2),repv(2)
720 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
791 do jtauy=-repv(2),repv(2)
793 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
794 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
858 do jtauy=-repv(2),repv(2)
860 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
861 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
872 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3c.F667 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
715 do jtauy=-repv(2),repv(2)
717 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
788 do jtauy=-repv(2),repv(2)
790 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
791 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
855 do jtauy=-repv(2),repv(2)
857 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
858 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
869 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy
H A Dnwxc_vdw3.F4803 INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat
4840 do jtauy=-repv(2),repv(2)
4842 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
4910 do jtauy=-repv(2),repv(2)
4912 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
4913 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
4974 do jtauy=-repv(2),repv(2)
4976 IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle
4977 jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3)
4988 IF (ktaux.eq.jtaux .and. ktauy.eq.jtauy