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/dports/science/openmx/openmx3.8/source/
H A DDFTD3vdW_init.c36 int iat,jat,iadr,jadr; in DFTD3vdW_init() local
32444 jadr=limit_c6(&jat); in DFTD3vdW_init()
32448 maxci[jat]=maxint(maxci[jat],jadr); in DFTD3vdW_init()
33494 for(jadr=0; jadr<5; jadr++){ in DFTD3vdW_init()
33553 for(jadr=0; jadr<maxci[jZ]; jadr++){ in DFTD3vdW_init()
33554 if(c6ab[iZ][jZ][iadr][jadr][0]>=0.0){ in DFTD3vdW_init()
33555 C6ab_dftD[i][j][iadr][jadr][0]=c6ab[iZ][jZ][iadr][jadr][0]; in DFTD3vdW_init()
33556 C6ab_dftD[i][j][iadr][jadr][1]=c6ab[iZ][jZ][iadr][jadr][1]; in DFTD3vdW_init()
33557 C6ab_dftD[i][j][iadr][jadr][2]=c6ab[iZ][jZ][iadr][jadr][2]; in DFTD3vdW_init()
33691 for(jadr=0; jadr<maxcn_dftD[j]; jadr++){ in DFTD3vdW_init()
[all …]
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcommon.f9061 subroutine limit(iat,jat,iadr,jadr) argument
62 integer iat,jat,iadr,jadr,i local
64 jadr=1
75 jadr=jadr+1
H A Dcore.f904665 integer iat,jat,i,iadr,jadr,nn,kk local
4687 call limit(iat,jat,iadr,jadr)
4693 maxci(jat)=max(maxci(jat),jadr)
4697 c6ab(iat,jat,1,jadr,1)=pars(kk)
4701 c6ab(jat,iat,jadr,1,1)=pars(kk)
4752 maxci(jat)=max(maxci(jat),jadr)
4846 maxci(jat)=max(maxci(jat),jadr)
4866 call limit(iat,jat,iadr,jadr)
4868 maxci(jat)=max(maxci(jat),jadr)
4870 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcommon.f9060 subroutine limit(iat,jat,iadr,jadr) argument
61 integer iat,jat,iadr,jadr,i local
63 jadr=1
74 jadr=jadr+1
H A Dcore.f904705 call limit(iat,jat,iadr,jadr)
4711 maxci(jat)=max(maxci(jat),jadr)
4715 c6ab(iat,jat,1,jadr,1)=pars(kk)
4719 c6ab(jat,iat,jadr,1,1)=pars(kk)
4770 maxci(jat)=max(maxci(jat),jadr)
4774 c6ab(iat,jat,1,jadr,1)=pars(kk)
4864 maxci(jat)=max(maxci(jat),jadr)
4884 call limit(iat,jat,iadr,jadr)
4886 maxci(jat)=max(maxci(jat),jadr)
4888 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcommon.f9061 subroutine limit(iat,jat,iadr,jadr) argument
63 integer, intent(out) :: iadr,jadr local
66 jadr=1
76 jadr=jadr+1
H A Dcore.f904525 integer iat,jat,i,iadr,jadr,nn,kk local
4546 call limit(iat,jat,iadr,jadr)
4552 maxci(jat)=max(maxci(jat),jadr)
4556 c6ab(iat,jat,1,jadr,1)=pars(kk)
4560 c6ab(jat,iat,jadr,1,1)=pars(kk)
4608 maxci(jat)=max(maxci(jat),jadr)
4702 maxci(jat)=max(maxci(jat),jadr)
4720 call limit(iat,jat,iadr,jadr)
4722 maxci(jat)=max(maxci(jat),jadr)
4724 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3d.F18 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35668 call limit(iat,jat,iadr,jadr)
35673 maxci(jat)=max(maxci(jat),jadr)
35681 c6ab(jat,iat,jadr,1,1)=pars(kk)
35729 maxci(jat)=max(maxci(jat),jadr)
35737 c6ab(jat,iat,jadr,1,1)=pars(kk)
35817 maxci(jat)=max(maxci(jat),jadr)
35836 call limit(iat,jat,iadr,jadr)
35838 maxci(jat)=max(maxci(jat),jadr)
35841 c6ab(iat,jat,iadr,jadr,2)=pars(kk+3)
[all …]
H A Dnwxc_vdw_util.F819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
823 integer iat,jat,iadr,jadr
826 jadr=1
834 jadr=jadr+1
H A Dnwxc_vdw_init.F202 integer nlines, idata,iline,iat,jat,iadr,jadr local
35846 call nwxc_vdwlimit(iat,jat,iadr,jadr)
35848 maxcn(jat)=max(maxcn(jat),jadr)
35849 c6ab(iat,jat,iadr,jadr,1)=grimme_c6_parameters(idata)
35850 c6ab(iat,jat,iadr,jadr,2)=grimme_c6_parameters(idata+3)
35851 c6ab(iat,jat,iadr,jadr,3)=grimme_c6_parameters(idata+4)
35852 c6ab(jat,iat,jadr,iadr,1)=grimme_c6_parameters(idata)
35853 c6ab(jat,iat,jadr,iadr,2)=grimme_c6_parameters(idata+4)
35854 c6ab(jat,iat,jadr,iadr,3)=grimme_c6_parameters(idata+3)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3d.F16 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35665 call nwpwxc_limit(iat,jat,iadr,jadr)
35670 maxci(jat)=max(maxci(jat),jadr)
35678 c6ab(jat,iat,jadr,1,1)=pars(kk)
35726 maxci(jat)=max(maxci(jat),jadr)
35734 c6ab(jat,iat,jadr,1,1)=pars(kk)
35814 maxci(jat)=max(maxci(jat),jadr)
35833 call nwpwxc_limit(iat,jat,iadr,jadr)
35835 maxci(jat)=max(maxci(jat),jadr)
35837 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3d.F16 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35665 call nwpwxc_limit(iat,jat,iadr,jadr)
35670 maxci(jat)=max(maxci(jat),jadr)
35678 c6ab(jat,iat,jadr,1,1)=pars(kk)
35726 maxci(jat)=max(maxci(jat),jadr)
35734 c6ab(jat,iat,jadr,1,1)=pars(kk)
35814 maxci(jat)=max(maxci(jat),jadr)
35833 call nwpwxc_limit(iat,jat,iadr,jadr)
35835 maxci(jat)=max(maxci(jat),jadr)
35837 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3d.F16 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35665 call nwpwxc_limit(iat,jat,iadr,jadr)
35670 maxci(jat)=max(maxci(jat),jadr)
35678 c6ab(jat,iat,jadr,1,1)=pars(kk)
35726 maxci(jat)=max(maxci(jat),jadr)
35734 c6ab(jat,iat,jadr,1,1)=pars(kk)
35814 maxci(jat)=max(maxci(jat),jadr)
35833 call nwpwxc_limit(iat,jat,iadr,jadr)
35835 maxci(jat)=max(maxci(jat),jadr)
35837 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3d.F18 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35668 call nwpwxc_limit(iat,jat,iadr,jadr)
35673 maxci(jat)=max(maxci(jat),jadr)
35681 c6ab(jat,iat,jadr,1,1)=pars(kk)
35729 maxci(jat)=max(maxci(jat),jadr)
35737 c6ab(jat,iat,jadr,1,1)=pars(kk)
35817 maxci(jat)=max(maxci(jat),jadr)
35836 call nwpwxc_limit(iat,jat,iadr,jadr)
35838 maxci(jat)=max(maxci(jat),jadr)
35840 c6ab(iat,jat,iadr,jadr,1)=pars(kk)
[all …]
H A Dnwpwxc_vdw3a.F2564 call nwpwxc_limit(iat,jat,iadr,jadr)
2566 maxci(jat)=max(maxci(jat),jadr)
2567 c6ab(iat,jat,iadr,jadr,1)=y
2568 c6ab(iat,jat,iadr,jadr,2)=cn1
2569 c6ab(iat,jat,iadr,jadr,3)=cn2
2571 c6ab(jat,iat,jadr,iadr,1)=y
2572 c6ab(jat,iat,jadr,iadr,2)=cn2
2573 c6ab(jat,iat,jadr,iadr,3)=cn1
2591 integer iat,jat,iadr,jadr,i local
2593 jadr=1
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3d.F18 integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
35668 call limit(iat,jat,iadr,jadr)
35673 maxci(jat)=max(maxci(jat),jadr)
35681 c6ab(jat,iat,jadr,1,1)=pars(kk)
35729 maxci(jat)=max(maxci(jat),jadr)
35737 c6ab(jat,iat,jadr,1,1)=pars(kk)
35817 maxci(jat)=max(maxci(jat),jadr)
35836 call limit(iat,jat,iadr,jadr)
35838 maxci(jat)=max(maxci(jat),jadr)
35841 c6ab(iat,jat,iadr,jadr,2)=pars(kk+3)
[all …]
H A Dnwxc_vdw_util.F819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
823 integer iat,jat,iadr,jadr
826 jadr=1
834 jadr=jadr+1
H A Dnwxc_vdw_init.F202 integer nlines, idata,iline,iat,jat,iadr,jadr local
35846 call nwxc_vdwlimit(iat,jat,iadr,jadr)
35848 maxcn(jat)=max(maxcn(jat),jadr)
35849 c6ab(iat,jat,iadr,jadr,1)=grimme_c6_parameters(idata)
35850 c6ab(iat,jat,iadr,jadr,2)=grimme_c6_parameters(idata+3)
35851 c6ab(iat,jat,iadr,jadr,3)=grimme_c6_parameters(idata+4)
35852 c6ab(jat,iat,jadr,iadr,1)=grimme_c6_parameters(idata)
35853 c6ab(jat,iat,jadr,iadr,2)=grimme_c6_parameters(idata+4)
35854 c6ab(jat,iat,jadr,iadr,3)=grimme_c6_parameters(idata+3)
H A Dnwxc_vdw3.F2550 call limit(iat,jat,iadr,jadr)
2552 maxci(jat)=max(maxci(jat),jadr)
2553 c6ab(iat,jat,iadr,jadr,1)=y
2554 c6ab(iat,jat,iadr,jadr,2)=cn1
2555 c6ab(iat,jat,iadr,jadr,3)=cn2
2557 c6ab(jat,iat,jadr,iadr,1)=y
2558 c6ab(jat,iat,jadr,iadr,2)=cn2
2559 c6ab(jat,iat,jadr,iadr,3)=cn1
2577 integer iat,jat,iadr,jadr,i local
2579 jadr=1
[all …]
H A Dnwxc_vdw3a.F2548 call limit(iat,jat,iadr,jadr)
2550 maxci(jat)=max(maxci(jat),jadr)
2551 c6ab(iat,jat,iadr,jadr,1)=y
2552 c6ab(iat,jat,iadr,jadr,2)=cn1
2553 c6ab(iat,jat,iadr,jadr,3)=cn2
2555 c6ab(jat,iat,jadr,iadr,1)=y
2556 c6ab(jat,iat,jadr,iadr,2)=cn2
2557 c6ab(jat,iat,jadr,iadr,3)=cn1
2575 integer iat,jat,iadr,jadr,i local
2577 jadr=1
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pcm/
H A Dpcm_parallel.F90123 integer :: its, jadr, kadr, kden, kexpvl, kintad local
215 jadr = kmat + (iosim - 1)*matdim
217 call daxpy(matdim, work(iadr), work(jadr), 1, &
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_vdw_init.F210 integer nlines, idata,iline,iat,jat,iadr,jadr local
35854 call xc_vdwlimit(iat,jat,iadr,jadr)
35856 maxcn(jat)=max(maxcn(jat),jadr)
35857 c6ab(iat,jat,iadr,jadr,1)=grimme_c6_parameters(idata)
35858 c6ab(iat,jat,iadr,jadr,2)=grimme_c6_parameters(idata+3)
35859 c6ab(iat,jat,iadr,jadr,3)=grimme_c6_parameters(idata+4)
35860 c6ab(jat,iat,jadr,iadr,1)=grimme_c6_parameters(idata)
35861 c6ab(jat,iat,jadr,iadr,2)=grimme_c6_parameters(idata+4)
35862 c6ab(jat,iat,jadr,iadr,3)=grimme_c6_parameters(idata+3)
H A Dxc_vdw_util.F1004 subroutine xc_vdwlimit(iat,jat,iadr,jadr) argument
1006 integer iat,jat,iadr,jadr local
1009 jadr=1
1017 jadr=jadr+1
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_vdw_init.F209 integer nlines, idata,iline,iat,jat,iadr,jadr local
35853 call xc_vdwlimit(iat,jat,iadr,jadr)
35855 maxcn(jat)=max(maxcn(jat),jadr)
35856 c6ab(iat,jat,iadr,jadr,1)=grimme_c6_parameters(idata)
35857 c6ab(iat,jat,iadr,jadr,2)=grimme_c6_parameters(idata+3)
35858 c6ab(iat,jat,iadr,jadr,3)=grimme_c6_parameters(idata+4)
35859 c6ab(jat,iat,jadr,iadr,1)=grimme_c6_parameters(idata)
35860 c6ab(jat,iat,jadr,iadr,2)=grimme_c6_parameters(idata+4)
35861 c6ab(jat,iat,jadr,iadr,3)=grimme_c6_parameters(idata+3)
H A Dxc_vdw_util.F978 subroutine xc_vdwlimit(iat,jat,iadr,jadr) argument
980 integer iat,jat,iadr,jadr local
983 jadr=1
991 jadr=jadr+1

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