/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3c.F | 692 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 …]
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H A D | nwpwxc_vdw3a.patch | 3605 - 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 …]
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H A D | nwpwxc_vdw3c.F.old | 670 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3c.F | 692 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 …]
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H A D | nwpwxc_vdw3c.F.old | 670 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
H A D | nwpwxc_vdw3c.F | 692 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 …]
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/dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
H A D | core.f90 | 2817 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 …]
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/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
H A D | core.f90 | 2763 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
H A D | core.f90 | 2871 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_vdw3c.F | 667 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/ |
H A D | nwpwxc_vdw3c.F | 670 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_vdw3c.F | 667 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
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H A D | nwxc_vdw3.F | 4803 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
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