/dports/science/openmx/openmx3.8/source/ |
H A D | DFTD3vdW_init.c | 36 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 D | common.f90 | 61 subroutine limit(iat,jat,iadr,jadr) argument 62 integer iat,jat,iadr,jadr,i local 64 jadr=1 75 jadr=jadr+1
|
H A D | core.f90 | 4665 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 D | common.f90 | 60 subroutine limit(iat,jat,iadr,jadr) argument 61 integer iat,jat,iadr,jadr,i local 63 jadr=1 74 jadr=jadr+1
|
H A D | core.f90 | 4705 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 D | common.f90 | 61 subroutine limit(iat,jat,iadr,jadr) argument 63 integer, intent(out) :: iadr,jadr local 66 jadr=1 76 jadr=jadr+1
|
H A D | core.f90 | 4525 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 D | nwxc_vdw3d.F | 18 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 D | nwxc_vdw_util.F | 819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument 823 integer iat,jat,iadr,jadr 826 jadr=1 834 jadr=jadr+1
|
H A D | nwxc_vdw_init.F | 202 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 D | nwpwxc_vdw3d.F | 16 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 D | nwpwxc_vdw3d.F | 16 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 D | nwpwxc_vdw3d.F | 16 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 D | nwpwxc_vdw3d.F | 18 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 D | nwpwxc_vdw3a.F | 2564 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 D | nwxc_vdw3d.F | 18 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 D | nwxc_vdw_util.F | 819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument 823 integer iat,jat,iadr,jadr 826 jadr=1 834 jadr=jadr+1
|
H A D | nwxc_vdw_init.F | 202 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 D | nwxc_vdw3.F | 2550 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 D | nwxc_vdw3a.F | 2548 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 D | pcm_parallel.F90 | 123 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 D | xc_vdw_init.F | 210 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 D | xc_vdw_util.F | 1004 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 D | xc_vdw_init.F | 209 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 D | xc_vdw_util.F | 978 subroutine xc_vdwlimit(iat,jat,iadr,jadr) argument 980 integer iat,jat,iadr,jadr local 983 jadr=1 991 jadr=jadr+1
|