Home
last modified time | relevance | path

Searched refs:cd_geom (Results 1 – 22 of 22) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_2e3c.F84 integer p_geom, cd_geom, ucont local
152 cd_geom = ibs_geom(ket)
158 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
162 write(luout,*)'ket geometry handle:',cd_geom
227 & ketin,jsh,coords(1,c_cent,cd_geom),
228 & ksh,coords(1,d_cent,cd_geom),
287 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
290 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
303 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
305 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintp_2e3c.F66 integer p_geom, cd_geom, ucont local
108 cd_geom = ibs_geom(ket)
110 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
114 write(luout,*)'ket geometry handle:',cd_geom
124 call intp_txyz(c_cent,cd_geom,Rj,xyz_new_j)
156 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintpd_2e3c.F72 integer p_geom, cd_geom, ucont
115 cd_geom = ibs_geom(ket)
117 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
121 write(luout,*)'ket geometry handle:',cd_geom
142 call intp_txyz(c_cent,cd_geom,Rj,xyz_new_j)
177 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e2c.F91 integer bra, ket, ab_geom, cd_geom local
121 cd_geom = ibs_geom(ket)
122 if (ab_geom.ne.cd_geom) then
167 & coords(1,jatom,cd_geom),dbl_mb(mb_exndcf(jexp,ket)),
170 & coords(1,jatom,cd_geom),DCexp,
H A Dint_2e4c.F123 integer ab_geom, cd_geom, ucont local
184 cd_geom = ibs_geom(ket)
197 if (ab_geom.ne.cd_geom.and.WarnP.eq.0) then
201 write(luout,*)'ket geometry handle:',cd_geom
286 & ketin,ksh,coords(1,c_cent,cd_geom),
287 & lsh,coords(1,d_cent,cd_geom),
368 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
371 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
383 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
385 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e3c.F111 integer bra, ket, ab_geom, cd_geom local
141 cd_geom = ibs_geom(ket)
142 if (ab_geom.ne.cd_geom) then
197 & coords(1,jatom,cd_geom),dbl_mb(mb_exndcf(jexp,ket)),
200 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
H A Dintdd_2e2c.F117 integer bra, ket, ab_geom, cd_geom local
147 cd_geom = ibs_geom(ket)
148 if (ab_geom.ne.cd_geom) then
H A Dintdd_2e3c.F119 integer bra, ket, ab_geom, cd_geom local
150 cd_geom = ibs_geom(ket)
151 if (ab_geom.ne.cd_geom) then
H A Dintdd_2e4c.F119 integer bra, ket, ab_geom, cd_geom local
150 cd_geom = ibs_geom(ket)
151 if (ab_geom.ne.cd_geom) then
H A Dint_giao_2e.F95 integer ab_geom, cd_geom, ucont, ityp local
124 cd_geom = ibs_geom(ket)
181 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
183 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e4c.F126 integer bra, ket, ab_geom, cd_geom local
174 cd_geom = ibs_geom(ket)
175 if (ab_geom.ne.cd_geom) then
329 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
333 & coords(1,latom,cd_geom),dbl_mb(mb_exndcf(lexp,ket)),
347 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
350 & coords(1,latom,cd_geom),dbl_mb(mb_exndcf(lexp,ket)),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_2e3c.F84 integer p_geom, cd_geom, ucont
152 cd_geom = ibs_geom(ket)
158 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
162 write(luout,*)'ket geometry handle:',cd_geom
227 & ketin,jsh,coords(1,c_cent,cd_geom),
228 & ksh,coords(1,d_cent,cd_geom),
287 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
290 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
303 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
305 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintp_2e3c.F66 integer p_geom, cd_geom, ucont
108 cd_geom = ibs_geom(ket)
110 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
114 write(luout,*)'ket geometry handle:',cd_geom
124 call intp_txyz(c_cent,cd_geom,Rj,xyz_new_j)
156 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintpd_2e3c.F72 integer p_geom, cd_geom, ucont
115 cd_geom = ibs_geom(ket)
117 if (p_geom.ne.cd_geom.and.WarnP.eq.0) then
121 write(luout,*)'ket geometry handle:',cd_geom
142 call intp_txyz(c_cent,cd_geom,Rj,xyz_new_j)
177 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e2c.F91 integer bra, ket, ab_geom, cd_geom
121 cd_geom = ibs_geom(ket)
122 if (ab_geom.ne.cd_geom) then
167 & coords(1,jatom,cd_geom),dbl_mb(mb_exndcf(jexp,ket)),
170 & coords(1,jatom,cd_geom),DCexp,
H A Dint_2e4c.F123 integer ab_geom, cd_geom, ucont
184 cd_geom = ibs_geom(ket)
197 if (ab_geom.ne.cd_geom.and.WarnP.eq.0) then
201 write(luout,*)'ket geometry handle:',cd_geom
286 & ketin,ksh,coords(1,c_cent,cd_geom),
287 & lsh,coords(1,d_cent,cd_geom),
368 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
371 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
383 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
385 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e3c.F111 integer bra, ket, ab_geom, cd_geom
141 cd_geom = ibs_geom(ket)
142 if (ab_geom.ne.cd_geom) then
197 & coords(1,jatom,cd_geom),dbl_mb(mb_exndcf(jexp,ket)),
200 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
H A Dintdd_2e2c.F117 integer bra, ket, ab_geom, cd_geom
147 cd_geom = ibs_geom(ket)
148 if (ab_geom.ne.cd_geom) then
H A Dintdd_2e3c.F119 integer bra, ket, ab_geom, cd_geom
150 cd_geom = ibs_geom(ket)
151 if (ab_geom.ne.cd_geom) then
H A Dintdd_2e4c.F119 integer bra, ket, ab_geom, cd_geom
150 cd_geom = ibs_geom(ket)
151 if (ab_geom.ne.cd_geom) then
H A Dint_giao_2e.F95 integer ab_geom, cd_geom, ucont, ityp
124 cd_geom = ibs_geom(ket)
181 & coords(1,c_cent,cd_geom), dbl_mb(mb_exndcf(c_iexp,ket)),
183 & coords(1,d_cent,cd_geom), dbl_mb(mb_exndcf(d_iexp,ket)),
H A Dintd_2e4c.F126 integer bra, ket, ab_geom, cd_geom
174 cd_geom = ibs_geom(ket)
175 if (ab_geom.ne.cd_geom) then
329 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
333 & coords(1,latom,cd_geom),dbl_mb(mb_exndcf(lexp,ket)),
347 & coords(1,katom,cd_geom),dbl_mb(mb_exndcf(kexp,ket)),
350 & coords(1,latom,cd_geom),dbl_mb(mb_exndcf(lexp,ket)),