/dports/science/libcint/libcint-5.1.0/src/ |
H A D | cint2c2e.c | 68 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()
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H A D | cint3c2e.c | 69 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 …]
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H A D | cint3c1e.c | 73 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 …]
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H A D | cint4c1e.c | 57 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] \
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H A D | cint2e.c | 73 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/ |
H A D | hnd_oechrg.F | 3 & 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/ |
H A D | hnd_oechrg.F | 3 & 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_1e3ov.F | 62 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,
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H A D | intd_1e3ov.F | 121 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,
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H A D | exact_mem.F | 218 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,
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H A D | exactd_mem.F | 868 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_1e3ov.F | 62 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,
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H A D | intd_1e3ov.F | 121 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,
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H A D | exact_mem.F | 218 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,
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H A D | exactd_mem.F | 868 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,
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/dports/biology/hhsuite/hh-suite-3.3.0/src/ |
H A D | hhhitlist.cpp | 658 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | raktest.F | 3495 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 …]
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H A D | kgdtest.F | 271 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | raktest.F | 3495 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 …]
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H A D | kgdtest.F | 271 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
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