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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dintd_1e3ov.F120 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 Dint_1estv.F273 & 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 Dint_1epvpe.F62 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 Dint_1epxvpe.F63 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 Dintd_1e3ov.F120 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 Dint_1estv.F273 & 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 Dint_1epvpe.F62 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 Dint_1epxvpe.F63 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 Dhnd_dipder.F7 * 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 Dhnd_vstat.F7 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 Dhnd_tvd_ij.F164 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 Dhnd_giaobq10.F2 & 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 Dhnd_giaol10.F2 & 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 Dhnd_dipvel.F2 & 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 Dhnd_sd_ij.F7 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 Dhnd_hlfd_ij.F7 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 Dhnd_dipder.F7 * 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 Dhnd_vstat.F7 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 Dhnd_tvd_ij.F164 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 Dhnd_giaobq10.F2 & 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 Dhnd_giaol10.F2 & 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 Dhnd_dipvel.F2 & 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 Dhnd_sd_ij.F7 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 Dhnd_hlfd_ij.F7 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 Dhnd_stvint.F7 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 …]

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