/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_2e3c.F | 84 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)),
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H A D | intp_2e3c.F | 66 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)),
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H A D | intpd_2e3c.F | 72 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)),
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H A D | intd_2e2c.F | 91 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,
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H A D | int_2e4c.F | 123 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)),
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H A D | intd_2e3c.F | 111 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)),
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H A D | intdd_2e2c.F | 117 integer bra, ket, ab_geom, cd_geom local 147 cd_geom = ibs_geom(ket) 148 if (ab_geom.ne.cd_geom) then
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H A D | intdd_2e3c.F | 119 integer bra, ket, ab_geom, cd_geom local 150 cd_geom = ibs_geom(ket) 151 if (ab_geom.ne.cd_geom) then
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H A D | intdd_2e4c.F | 119 integer bra, ket, ab_geom, cd_geom local 150 cd_geom = ibs_geom(ket) 151 if (ab_geom.ne.cd_geom) then
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H A D | int_giao_2e.F | 95 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)),
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H A D | intd_2e4c.F | 126 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)),
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_2e3c.F | 84 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)),
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H A D | intp_2e3c.F | 66 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)),
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H A D | intpd_2e3c.F | 72 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)),
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H A D | intd_2e2c.F | 91 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,
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H A D | int_2e4c.F | 123 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)),
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H A D | intd_2e3c.F | 111 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)),
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H A D | intdd_2e2c.F | 117 integer bra, ket, ab_geom, cd_geom 147 cd_geom = ibs_geom(ket) 148 if (ab_geom.ne.cd_geom) then
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H A D | intdd_2e3c.F | 119 integer bra, ket, ab_geom, cd_geom 150 cd_geom = ibs_geom(ket) 151 if (ab_geom.ne.cd_geom) then
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H A D | intdd_2e4c.F | 119 integer bra, ket, ab_geom, cd_geom 150 cd_geom = ibs_geom(ket) 151 if (ab_geom.ne.cd_geom) then
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H A D | int_giao_2e.F | 95 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)),
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H A D | intd_2e4c.F | 126 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)),
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