/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | intd_1e3ov.F | 120 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local 165 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 215 & j_prim, 1, Lj, 237 if (Lj.eq.-1) j_gen = 1 241 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 254 if (Lj.eq.-1) j_gen = 1 258 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 270 if (Lj.eq.-1) j_gen = 1 274 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 286 if (Lj.eq.-1) j_gen = 1 [all …]
|
H A D | int_1estv.F | 273 & j_prim, j_gen, Lj, 322 j_nbf_x = int_nbf_x(Lj) 323 j_nbf_s = int_nbf_s(Lj) 341 j_nbf_x = int_nbf_x(Lj) 359 j_nbf_x = int_nbf_x(Lj) 360 j_nbf_s = int_nbf_s(Lj) 984 & j_prim, j_gen, Lj, 1030 j_nbf_x = int_nbf_x(Lj) 1031 j_nbf_s = int_nbf_s(Lj) 1360 & j_prim, j_gen, Lj, [all …]
|
H A D | int_1epvpe.F | 62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS local 103 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 142 & j_prim, j_gen, Lj, j_cent, 180 j_nbf_x = int_nbf_x(Lj) 181 j_nbf_s = int_nbf_s(Lj) 184 & j_nbf_x,i_nbf_x,Lj,j_gen, 191 j_nbf_x = int_nbf_x(Lj) 201 j_nbf_x = int_nbf_x(Lj) 202 j_nbf_s = int_nbf_s(Lj) 204 & j_nbf_x,i_nbf_x,Lj,j_gen,
|
H A D | int_1epxvpe.F | 63 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS local 104 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 127 & j_prim, j_gen, Lj, j_cent, 149 j_nbf_x = int_nbf_x(Lj) 150 j_nbf_s = int_nbf_s(Lj) 154 & j_nbf_x,i_nbf_x,Lj,j_gen, 162 j_nbf_x = int_nbf_x(Lj) 174 j_nbf_x = int_nbf_x(Lj) 175 j_nbf_s = int_nbf_s(Lj) 178 & j_nbf_x,i_nbf_x,Lj,j_gen,
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | intd_1e3ov.F | 120 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent 165 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 215 & j_prim, 1, Lj, 237 if (Lj.eq.-1) j_gen = 1 241 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 254 if (Lj.eq.-1) j_gen = 1 258 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 270 if (Lj.eq.-1) j_gen = 1 274 & int_nbf_x(Lj),int_nbf_s(Lj),Lj,j_gen,bas_spherical(jbas), 286 if (Lj.eq.-1) j_gen = 1 [all …]
|
H A D | int_1estv.F | 273 & j_prim, j_gen, Lj, 322 j_nbf_x = int_nbf_x(Lj) 323 j_nbf_s = int_nbf_s(Lj) 341 j_nbf_x = int_nbf_x(Lj) 359 j_nbf_x = int_nbf_x(Lj) 360 j_nbf_s = int_nbf_s(Lj) 984 & j_prim, j_gen, Lj, 1030 j_nbf_x = int_nbf_x(Lj) 1031 j_nbf_s = int_nbf_s(Lj) 1360 & j_prim, j_gen, Lj, [all …]
|
H A D | int_1epvpe.F | 62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS 103 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 142 & j_prim, j_gen, Lj, j_cent, 180 j_nbf_x = int_nbf_x(Lj) 181 j_nbf_s = int_nbf_s(Lj) 184 & j_nbf_x,i_nbf_x,Lj,j_gen, 191 j_nbf_x = int_nbf_x(Lj) 201 j_nbf_x = int_nbf_x(Lj) 202 j_nbf_s = int_nbf_s(Lj) 204 & j_nbf_x,i_nbf_x,Lj,j_gen,
|
H A D | int_1epxvpe.F | 63 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS 104 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 127 & j_prim, j_gen, Lj, j_cent, 149 j_nbf_x = int_nbf_x(Lj) 150 j_nbf_s = int_nbf_s(Lj) 154 & j_nbf_x,i_nbf_x,Lj,j_gen, 162 j_nbf_x = int_nbf_x(Lj) 174 j_nbf_x = int_nbf_x(Lj) 175 j_nbf_s = int_nbf_s(Lj) 178 & j_nbf_x,i_nbf_x,Lj,j_gen,
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/ |
H A D | hnd_dipder.F | 7 * xyzj, expj, coefj, j_nprim, j_ngen, Lj, argument 20 integer Lj ! [input] angular momentum of func. j local 49 * xyzj, expj, coefj, j_nprim, j_ngen, Lj, 115 dimension xin(Li+2,Lj+2), yin(Li+2,Lj+2), zin(Li+2,Lj+2) 116 dimension xxin(Li+2,Lj+2), yyin(Li+2,Lj+2), zzin(Li+2,Lj+2) 117 dimension dxsdi(Li+1,Lj+1),dysdi(Li+1,Lj+1),dzsdi(Li+1,Lj+1) 118 dimension dxsdj(Li+1,Lj+1),dysdj(Li+1,Lj+1),dzsdj(Li+1,Lj+1) 119 dimension dxxdi(Li+1,Lj+1),dyydi(Li+1,Lj+1),dzzdi(Li+1,Lj+1) 120 dimension dxxdj(Li+1,Lj+1),dyydj(Li+1,Lj+1),dzzdj(Li+1,Lj+1) 148 ljt = Lj + 1 [all …]
|
H A D | hnd_vstat.F | 7 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, argument 54 dd = (Li+1)*(Li+2)*(Lj+1)*(Lj+2)/4 56 ss = dd + (Li+1) * (Lj+3) 60 tt = (Li+1) * (Lj+1) 64 if (doV) vv = (Li+1) * (Lj+1) * ((Li+Lj)/2+1) 67 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 125 dimension xs(Li+1,Lj+3) ,ys(Li+1,Lj+3) ,zs(Li+1,Lj+3) 126 dimension xt(Li+1,Lj+1) ,yt(Li+1,Lj+1) ,zt(Li+1,Lj+1) 127 dimension xv(Li+1,Lj+1,*),yv(Li+1,Lj+1,*),zv(Li+1,Lj+1,*) 164 ljt = Lj + 1 [all …]
|
H A D | hnd_tvd_ij.F | 164 dimension xs(Li+3,Lj+5),ys(Li+3,Lj+5),zs(Li+3,Lj+5) 165 dimension dxsdi(Li+1,Lj+1),dysdi(Li+1,Lj+1),dzsdi(Li+1,Lj+1) 166 dimension dxsdj(Li+1,Lj+1),dysdj(Li+1,Lj+1),dzsdj(Li+1,Lj+1) 167 dimension dxsdii(Li+1,Lj+1),dysdii(Li+1,Lj+1),dzsdii(Li+1,Lj+1) 168 dimension dxsdjj(Li+1,Lj+1),dysdjj(Li+1,Lj+1),dzsdjj(Li+1,Lj+1) 169 dimension dxsdij(Li+1,Lj+1),dysdij(Li+1,Lj+1),dzsdij(Li+1,Lj+1) 170 dimension xt(Li+3,Lj+3),yt(Li+3,Lj+3),zt(Li+3,Lj+3) 171 dimension dxtdi(Li+1,Lj+1),dytdi(Li+1,Lj+1),dztdi(Li+1,Lj+1) 172 dimension dxtdj(Li+1,Lj+1),dytdj(Li+1,Lj+1),dztdj(Li+1,Lj+1) 173 dimension dxtdii(Li+1,Lj+1),dytdii(Li+1,Lj+1),dztdii(Li+1,Lj+1) [all …]
|
H A D | hnd_giaobq10.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint,bq10,scr,lscr) argument 22 1 coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint,bq10,scr(gh01(1)), 31 1 expj,coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint, argument 44 dimension xs(Li+2,Lj+3),ys(Li+2,Lj+3),zs(Li+2,Lj+3) 45 dimension xv(Li+2,Lj+1,*),yv(Li+2,Lj+1,*),zv(Li+2,Lj+1,*) 46 dimension xxs(Li+2,Lj+3),yys(Li+2,Lj+3),zzs(Li+2,Lj+3) 47 dimension xxv(Li+2,Lj+1,*),yyv(Li+2,Lj+1,*),zzv(Li+2,Lj+1,*) 71 ljt = Lj + 1 157 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_giaol10.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,nint,l10,scr,lscr) 22 1 coefj,j_nprim,j_ngen,Lj,nint,l10,scr(gh01(1)),scr(gh01(2)), 30 1 expj,coefj,j_nprim,j_ngen,Lj,nint,l10, 41 dimension xs(Li+1,Lj+2), ys(Li+1,Lj+2), zs(Li+1,Lj+2) 42 dimension xsx(Li+1,Lj+2),ysy(Li+1,Lj+2),zsz(Li+1,Lj+2) 43 dimension xsd(Li+1,Lj+2),ysd(Li+1,Lj+2),zsd(Li+1,Lj+2) 65 ljt = Lj + 1 139 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_dipvel.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,nint,dipvel,scr,lscr) argument 18 1 coefj,j_nprim,j_ngen,Lj,nint,dipvel, 26 1 expj,coefj,j_nprim,j_ngen,Lj,nint,dipvel, argument 39 dimension xv(Li+1,Lj+2), yv(Li+1,Lj+2), zv(Li+1,Lj+2) 40 dimension dx(Li+1,Lj+2), dy(Li+1,Lj+2), dz(Li+1,Lj+2) 41 dimension xxv(Li+1,Lj+2), yyv(Li+1,Lj+2), zzv(Li+1,Lj+2) 65 ljt = Lj + 1 132 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_sd_ij.F | 7 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 47 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 59 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 112 dimension xs(Li+3,Lj+2), ys(Li+3,Lj+2), zs(Li+3,Lj+2) 113 dimension dxsdi (Li+1,Lj+1),dysdi (Li+1,Lj+1),dzsdi (Li+1,Lj+1) 114 dimension dxsdj (Li+1,Lj+1),dysdj (Li+1,Lj+1),dzsdj (Li+1,Lj+1) 115 dimension dxsdii(Li+1,Lj+1),dysdii(Li+1,Lj+1),dzsdii(Li+1,Lj+1) 116 dimension dxsdjj(Li+1,Lj+1),dysdjj(Li+1,Lj+1),dzsdjj(Li+1,Lj+1) 117 dimension dxsdij(Li+1,Lj+1),dysdij(Li+1,Lj+1),dzsdij(Li+1,Lj+1) 140 ljt = Lj + 1 [all …]
|
H A D | hnd_hlfd_ij.F | 7 1 xyzj,expj,coefj,j_nprim,j_ngen,Lj,kat,didvij,djdvij,zan,xyz, argument 20 integer Lj ! [input] angular momentum of func. j local 111 dimension xv(Li+2,Lj+2,*), yv(Li+2,Lj+2,*), zv(Li+2,Lj+2,*) 112 dimension dxv(Li+2,Lj+2,*), dyv(Li+2,Lj+2,*), dzv(Li+2,Lj+2,*) 113 dimension dxvdi(Li+1,Lj+1,*),dyvdi(Li+1,Lj+1,*),dzvdi(Li+1,Lj+1,*) 114 dimension dxvdj(Li+1,Lj+1,*),dyvdj(Li+1,Lj+1,*),dzvdj(Li+1,Lj+1,*) 115 dimension ddxvdi(Li+1,Lj+1,*),ddyvdi(Li+1,Lj+1,*) 116 dimension ddzvdi(Li+1,Lj+1,*),ddxvdj(Li+1,Lj+1,*) 117 dimension ddyvdj(Li+1,Lj+1,*),ddzvdj(Li+1,Lj+1,*) 143 ljt=Lj + 1 [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/ |
H A D | hnd_dipder.F | 7 * xyzj, expj, coefj, j_nprim, j_ngen, Lj, 20 integer Lj ! [input] angular momentum of func. j 49 * xyzj, expj, coefj, j_nprim, j_ngen, Lj, 115 dimension xin(Li+2,Lj+2), yin(Li+2,Lj+2), zin(Li+2,Lj+2) 116 dimension xxin(Li+2,Lj+2), yyin(Li+2,Lj+2), zzin(Li+2,Lj+2) 117 dimension dxsdi(Li+1,Lj+1),dysdi(Li+1,Lj+1),dzsdi(Li+1,Lj+1) 118 dimension dxsdj(Li+1,Lj+1),dysdj(Li+1,Lj+1),dzsdj(Li+1,Lj+1) 119 dimension dxxdi(Li+1,Lj+1),dyydi(Li+1,Lj+1),dzzdi(Li+1,Lj+1) 120 dimension dxxdj(Li+1,Lj+1),dyydj(Li+1,Lj+1),dzzdj(Li+1,Lj+1) 148 ljt = Lj + 1 [all …]
|
H A D | hnd_vstat.F | 7 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 54 dd = (Li+1)*(Li+2)*(Lj+1)*(Lj+2)/4 56 ss = dd + (Li+1) * (Lj+3) 60 tt = (Li+1) * (Lj+1) 64 if (doV) vv = (Li+1) * (Lj+1) * ((Li+Lj)/2+1) 67 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 125 dimension xs(Li+1,Lj+3) ,ys(Li+1,Lj+3) ,zs(Li+1,Lj+3) 126 dimension xt(Li+1,Lj+1) ,yt(Li+1,Lj+1) ,zt(Li+1,Lj+1) 127 dimension xv(Li+1,Lj+1,*),yv(Li+1,Lj+1,*),zv(Li+1,Lj+1,*) 164 ljt = Lj + 1 [all …]
|
H A D | hnd_tvd_ij.F | 164 dimension xs(Li+3,Lj+5),ys(Li+3,Lj+5),zs(Li+3,Lj+5) 165 dimension dxsdi(Li+1,Lj+1),dysdi(Li+1,Lj+1),dzsdi(Li+1,Lj+1) 166 dimension dxsdj(Li+1,Lj+1),dysdj(Li+1,Lj+1),dzsdj(Li+1,Lj+1) 167 dimension dxsdii(Li+1,Lj+1),dysdii(Li+1,Lj+1),dzsdii(Li+1,Lj+1) 168 dimension dxsdjj(Li+1,Lj+1),dysdjj(Li+1,Lj+1),dzsdjj(Li+1,Lj+1) 169 dimension dxsdij(Li+1,Lj+1),dysdij(Li+1,Lj+1),dzsdij(Li+1,Lj+1) 170 dimension xt(Li+3,Lj+3),yt(Li+3,Lj+3),zt(Li+3,Lj+3) 171 dimension dxtdi(Li+1,Lj+1),dytdi(Li+1,Lj+1),dztdi(Li+1,Lj+1) 172 dimension dxtdj(Li+1,Lj+1),dytdj(Li+1,Lj+1),dztdj(Li+1,Lj+1) 173 dimension dxtdii(Li+1,Lj+1),dytdii(Li+1,Lj+1),dztdii(Li+1,Lj+1) [all …]
|
H A D | hnd_giaobq10.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint,bq10,scr,lscr) 22 1 coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint,bq10,scr(gh01(1)), 31 1 expj,coefj,j_nprim,j_ngen,Lj,coordbq,zbq,nbq,nint, 44 dimension xs(Li+2,Lj+3),ys(Li+2,Lj+3),zs(Li+2,Lj+3) 45 dimension xv(Li+2,Lj+1,*),yv(Li+2,Lj+1,*),zv(Li+2,Lj+1,*) 46 dimension xxs(Li+2,Lj+3),yys(Li+2,Lj+3),zzs(Li+2,Lj+3) 47 dimension xxv(Li+2,Lj+1,*),yyv(Li+2,Lj+1,*),zzv(Li+2,Lj+1,*) 71 ljt = Lj + 1 157 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_giaol10.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,nint,l10,scr,lscr) 22 1 coefj,j_nprim,j_ngen,Lj,nint,l10,scr(gh01(1)),scr(gh01(2)), 30 1 expj,coefj,j_nprim,j_ngen,Lj,nint,l10, 41 dimension xs(Li+1,Lj+2), ys(Li+1,Lj+2), zs(Li+1,Lj+2) 42 dimension xsx(Li+1,Lj+2),ysy(Li+1,Lj+2),zsz(Li+1,Lj+2) 43 dimension xsd(Li+1,Lj+2),ysd(Li+1,Lj+2),zsd(Li+1,Lj+2) 65 ljt = Lj + 1 139 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_dipvel.F | 2 & expj,coefj,j_nprim,j_ngen,Lj,nint,dipvel,scr,lscr) 18 1 coefj,j_nprim,j_ngen,Lj,nint,dipvel, 26 1 expj,coefj,j_nprim,j_ngen,Lj,nint,dipvel, 39 dimension xv(Li+1,Lj+2), yv(Li+1,Lj+2), zv(Li+1,Lj+2) 40 dimension dx(Li+1,Lj+2), dy(Li+1,Lj+2), dz(Li+1,Lj+2) 41 dimension xxv(Li+1,Lj+2), yyv(Li+1,Lj+2), zzv(Li+1,Lj+2) 65 ljt = Lj + 1 132 call getNxyz(Lj,j,Nxyz)
|
H A D | hnd_sd_ij.F | 7 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 47 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 59 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 112 dimension xs(Li+3,Lj+2), ys(Li+3,Lj+2), zs(Li+3,Lj+2) 113 dimension dxsdi (Li+1,Lj+1),dysdi (Li+1,Lj+1),dzsdi (Li+1,Lj+1) 114 dimension dxsdj (Li+1,Lj+1),dysdj (Li+1,Lj+1),dzsdj (Li+1,Lj+1) 115 dimension dxsdii(Li+1,Lj+1),dysdii(Li+1,Lj+1),dzsdii(Li+1,Lj+1) 116 dimension dxsdjj(Li+1,Lj+1),dysdjj(Li+1,Lj+1),dzsdjj(Li+1,Lj+1) 117 dimension dxsdij(Li+1,Lj+1),dysdij(Li+1,Lj+1),dzsdij(Li+1,Lj+1) 140 ljt = Lj + 1 [all …]
|
H A D | hnd_hlfd_ij.F | 7 1 xyzj,expj,coefj,j_nprim,j_ngen,Lj,kat,didvij,djdvij,zan,xyz, 20 integer Lj ! [input] angular momentum of func. j 111 dimension xv(Li+2,Lj+2,*), yv(Li+2,Lj+2,*), zv(Li+2,Lj+2,*) 112 dimension dxv(Li+2,Lj+2,*), dyv(Li+2,Lj+2,*), dzv(Li+2,Lj+2,*) 113 dimension dxvdi(Li+1,Lj+1,*),dyvdi(Li+1,Lj+1,*),dzvdi(Li+1,Lj+1,*) 114 dimension dxvdj(Li+1,Lj+1,*),dyvdj(Li+1,Lj+1,*),dzvdj(Li+1,Lj+1,*) 115 dimension ddxvdi(Li+1,Lj+1,*),ddyvdi(Li+1,Lj+1,*) 116 dimension ddzvdi(Li+1,Lj+1,*),ddxvdj(Li+1,Lj+1,*) 117 dimension ddyvdj(Li+1,Lj+1,*),ddzvdj(Li+1,Lj+1,*) 143 ljt=Lj + 1 [all …]
|
H A D | hnd_stvint.F | 7 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 20 integer Lj ! [input] angular momentum of func. j 49 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 58 1 xyzj,expj,coefj, j_nprim, j_ngen, Lj, 71 integer Lj ! [input] angular momentum of func. j 105 dimension xs(Li+1,Lj+3) ,ys(Li+1,Lj+3) ,zs(Li+1,Lj+3) 106 dimension xt(Li+1,Lj+1) ,yt(Li+1,Lj+1) ,zt(Li+1,Lj+1) 107 dimension xv(Li+1,Lj+1,*),yv(Li+1,Lj+1,*),zv(Li+1,Lj+1,*) 134 ljt = Lj + 1 205 call getNxyz(Lj,j,Nxyz) [all …]
|