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/dports/science/libcint/libcint-5.1.0/src/
H A Dcint2c2e.c68 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop_nopt() local
102 MALLOC_INSTACK(non0ctri, i_prim+k_prim+i_prim*i_ctr+k_prim*k_ctr); in CINT2c2e_loop_nopt()
104 non0idxi = non0ctrk + k_prim; in CINT2c2e_loop_nopt()
110 CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); in CINT2c2e_loop_nopt()
113 for (kp = 0; kp < k_prim; kp++) { in CINT2c2e_loop_nopt()
157 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop() local
171 MALLOC_INSTACK(non0ctri, i_prim+k_prim+i_prim*i_ctr+k_prim*k_ctr); in CINT2c2e_loop()
173 non0idxi = non0ctrk + k_prim; in CINT2c2e_loop()
179 CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); in CINT2c2e_loop()
200 for (kp = 0; kp < k_prim; kp++) { in CINT2c2e_loop()
H A Dcint3c2e.c69 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c2e_loop_nopt() local
114 MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr); in CINT3c2e_loop_nopt()
117 non0idxi = non0ctrk + k_prim; in CINT3c2e_loop_nopt()
142 for (kp = 0; kp < k_prim; kp++) { in CINT3c2e_loop_nopt()
215 FINT k_prim = bas(NPRIM_OF, k_sh); \
250 MALLOC_INSTACK(non0ctrk, k_prim+k_prim*k_ctr); \
251 non0idxk = non0ctrk + k_prim; \
308 for (kp = 0; kp < k_prim; kp++) { in CINT3c2e_111_loop()
352 for (kp = 0; kp < k_prim; kp++) { in CINT3c2e_n11_loop()
395 for (kp = 0; kp < k_prim; kp++) { in CINT3c2e_1n1_loop()
[all …]
H A Dcint3c1e.c73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_loop_nopt() local
99 MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr); in CINT3c1e_loop_nopt()
102 non0idxi = non0ctrk + k_prim; in CINT3c1e_loop_nopt()
107 CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); in CINT3c1e_loop_nopt()
140 for (kp = 0; kp < k_prim; kp++) { in CINT3c1e_loop_nopt()
210 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_nuc_loop_nopt() local
237 MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr); in CINT3c1e_nuc_loop_nopt()
240 non0idxi = non0ctrk + k_prim; in CINT3c1e_nuc_loop_nopt()
288 for (kp = 0; kp < k_prim; kp++) { in CINT3c1e_nuc_loop_nopt()
359 FINT k_prim = bas(NPRIM_OF, shls[2]); \
[all …]
H A Dcint4c1e.c57 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT4c1e_loop_nopt() local
88 …MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim… in CINT4c1e_loop_nopt()
91 non0ctrl = non0ctrk + k_prim; in CINT4c1e_loop_nopt()
95 non0idxl = non0idxk + k_prim*k_ctr; in CINT4c1e_loop_nopt()
98 CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); in CINT4c1e_loop_nopt()
166 for (kp = 0; kp < k_prim; kp++) { in CINT4c1e_loop_nopt()
248 FINT k_prim = bas(NPRIM_OF, shls[2]); \
252 + k_prim * x_ctr[2] \
H A Dcint2e.c73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2e_loop_nopt() local
90 MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); in CINT2e_loop_nopt()
94 log_maxcl = log_maxck + k_prim; in CINT2e_loop_nopt()
129 …MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim… in CINT2e_loop_nopt()
132 non0ctrl = non0ctrk + k_prim; in CINT2e_loop_nopt()
136 non0idxl = non0idxk + k_prim*k_ctr; in CINT2e_loop_nopt()
171 for (kp = 0; kp < k_prim; kp++) { in CINT2e_loop_nopt()
274 FINT k_prim = bas(NPRIM_OF, k_sh); \
369 for (kp = 0; kp < k_prim; kp++, pdata_kl++) { in CINT2e_1111_loop()
743 FINT k_prim = bas(NPRIM_OF, shls[2]); \
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/
H A Dhnd_oechrg.F3 & kxyz,kprim,kcoef,k_prim,k_gen,lk, argument
18 integer lk,k_prim,k_gen local
22 double precision kxyz(3),kprim(k_prim),kcoef(k_prim,k_gen)
147 do 60 ia=1,k_prim
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/
H A Dhnd_oechrg.F3 & kxyz,kprim,kcoef,k_prim,k_gen,lk,
18 integer lk,k_prim,k_gen
22 double precision kxyz(3),kprim(k_prim),kcoef(k_prim,k_gen)
147 do 60 ia=1,k_prim
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_1e3ov.F62 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
126 k_prim = infbs_cont(CONT_NPRIM,ucont,kbas)
154 & k_prim, Lk,
H A Dintd_1e3ov.F121 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
175 k_prim = infbs_cont(CONT_NPRIM,ucont,kbas)
219 & k_prim, 1, Lk,
H A Dexact_mem.F218 integer i_prim, j_prim, k_prim local
275 k_prim = infbs_cont(CONT_NPRIM,ikc,kbas)
286 & dbl_mb(mb_exndcf(1,1)),k_prim,k_type,
1179 integer i_prim, j_prim, k_prim, l_prim local
1259 k_prim = infbs_cont(CONT_NPRIM,kbc,ket)
1294 & k_prim, k_gen, k_type, k_cent,
1310 & dbl_mb(mb_exndcf(1,1)), k_prim, k_gen, k_type,
1334 & k_prim, k_gen, k_type, k_cent,
1350 & dbl_mb(mb_exndcf(1,1)), k_prim, k_gen, k_type,
H A Dexactd_mem.F868 integer kkc, k_type, k_prim, k_gen, k_atom local
939 k_prim = infbs_cont(CONT_NPRIM,kkc,ket)
976 & k_prim, k_gen, k_type, k_atom,
995 & k_prim, k_gen, k_type, k_atom,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_1e3ov.F62 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
126 k_prim = infbs_cont(CONT_NPRIM,ucont,kbas)
154 & k_prim, Lk,
H A Dintd_1e3ov.F121 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent
175 k_prim = infbs_cont(CONT_NPRIM,ucont,kbas)
219 & k_prim, 1, Lk,
H A Dexact_mem.F218 integer i_prim, j_prim, k_prim
275 k_prim = infbs_cont(CONT_NPRIM,ikc,kbas)
286 & dbl_mb(mb_exndcf(1,1)),k_prim,k_type,
1179 integer i_prim, j_prim, k_prim, l_prim
1259 k_prim = infbs_cont(CONT_NPRIM,kbc,ket)
1294 & k_prim, k_gen, k_type, k_cent,
1310 & dbl_mb(mb_exndcf(1,1)), k_prim, k_gen, k_type,
1334 & k_prim, k_gen, k_type, k_cent,
1350 & dbl_mb(mb_exndcf(1,1)), k_prim, k_gen, k_type,
H A Dexactd_mem.F868 integer kkc, k_type, k_prim, k_gen, k_atom local
939 k_prim = infbs_cont(CONT_NPRIM,kkc,ket)
976 & k_prim, k_gen, k_type, k_atom,
995 & k_prim, k_gen, k_type, k_atom,
/dports/biology/hhsuite/hh-suite-3.3.0/src/
H A Dhhhitlist.cpp658 for (unsigned int k_prim = 0; k_prim < hits.size(); k_prim++) { in PrintMatrices() local
659 if (picked_alignments[k_prim] && picked_alignments[k]) { in PrintMatrices()
660 summed_similarity += similarity_scores[k][k_prim]; in PrintMatrices()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Draktest.F3495 k_prim = infbs_cont(CONT_NPRIM,ucont,bs)
3516 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3527 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3549 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3560 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3583 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3594 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3617 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3628 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3650 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
[all …]
H A Dkgdtest.F271 integer lk, k_prim, k_gen, k_iexp, k_icfp, k_cent, k_geom local
338 k_prim = infbs_cont(CONT_NPRIM,ucont,basis_id)
364 write (LuOut,*) ksh,Lk,k_prim,k_gen,k_cent
386 & dbl_mb(mb_exndcf(k_icfp,basis_id)),k_prim,k_gen,Lk,
416 & k_prim,1,Lk,
427 k_c = k_c+k_prim
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Draktest.F3495 k_prim = infbs_cont(CONT_NPRIM,ucont,bs)
3516 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3527 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3549 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3560 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3583 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3594 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3617 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3628 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
3650 & dbl_mb(mb_exndcf(k_icfp,bs)),k_prim, Lk,
[all …]
H A Dkgdtest.F271 integer lk, k_prim, k_gen, k_iexp, k_icfp, k_cent, k_geom
338 k_prim = infbs_cont(CONT_NPRIM,ucont,basis_id)
364 write (LuOut,*) ksh,Lk,k_prim,k_gen,k_cent
386 & dbl_mb(mb_exndcf(k_icfp,basis_id)),k_prim,k_gen,Lk,
416 & k_prim,1,Lk,
427 k_c = k_c+k_prim