/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/moints/ |
H A D | moints_gsh1.F | 14 do ish=1,nsh 48 do ish=1,nsh 67 do ish=1,ngr 68 write(6,912) ish,grmap(1,ish),grmap(2,ish), 69 $ grmap(3,ish),grmap(4,ish) 87 gr_len = grmap(4,ish) - grmap(3,ish) + 1 248 do ish=1,nsh 249 shmap(ish) = ish 254 do ish=1,nsh 272 do ish=1,nsh [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/moints/ |
H A D | moints_gsh1.F | 14 do ish=1,nsh 48 do ish=1,nsh 67 do ish=1,ngr 68 write(6,912) ish,grmap(1,ish),grmap(2,ish), 69 $ grmap(3,ish),grmap(4,ish) 87 gr_len = grmap(4,ish) - grmap(3,ish) + 1 248 do ish=1,nsh 249 shmap(ish) = ish 254 do ish=1,nsh 272 do ish=1,nsh [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | cando_sp.F | 159 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 164 if (ish.gt.0) then 326 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 333 if (ish.gt.0) then 400 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 405 if (ish.gt.0) then 472 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 477 if (ish.gt.0) then 851 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 856 if (ish.gt.0) then [all …]
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H A D | api.doc | 13 ... eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 15 . int_l2e4c(bra_basis, ish, jsh, ket_basis, ksh, lsh, zerotol, 19 . int_1eke (i_basis, ish, j_basis, jsh, lscr, scr, lke, Ke) 20 . int_1epe (i_basis, ish, j_basis, jsh, lscr, scr, lpe, Pe) 21 . int_1eov (i_basis, ish, j_basis, jsh, lscr, scr, lov, Ov) 22 . int_1eh1 (i_basis, ish, j_basis, jsh, lscr, scr, lh1, H1) 23 . int_1eall(i_basis, ish, j_basis, jsh, lscr, scr, lstv, S, T, V) 35 ... eri = <bra_g(ish)|ket_g(jsh).ket_g(ksh)> 41 ... eri = <bra_g(ish)|ket_g(jsh)> 47 ... one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | cando_sp.F | 159 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 164 if (ish.gt.0) then 326 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 333 if (ish.gt.0) then 400 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 405 if (ish.gt.0) then 472 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 477 if (ish.gt.0) then 851 if (ish.lt.0 .or. ish.gt.ncont_tot_gb(basis)) 856 if (ish.gt.0) then [all …]
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H A D | api.doc | 13 ... eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 15 . int_l2e4c(bra_basis, ish, jsh, ket_basis, ksh, lsh, zerotol, 19 . int_1eke (i_basis, ish, j_basis, jsh, lscr, scr, lke, Ke) 20 . int_1epe (i_basis, ish, j_basis, jsh, lscr, scr, lpe, Pe) 21 . int_1eov (i_basis, ish, j_basis, jsh, lscr, scr, lov, Ov) 22 . int_1eh1 (i_basis, ish, j_basis, jsh, lscr, scr, lh1, H1) 23 . int_1eall(i_basis, ish, j_basis, jsh, lscr, scr, lstv, S, T, V) 35 ... eri = <bra_g(ish)|ket_g(jsh).ket_g(ksh)> 41 ... eri = <bra_g(ish)|ket_g(jsh)> 47 ... one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/science/xtb/xtb-6.4.1/src/coulomb/ |
H A D | gaussian.f90 | 233 jmat(ii+ish, ii+ish) = 2.0_wp/sqrtpi*gij 298 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 299 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 307 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 308 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 312 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + rterm 323 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + 2.0_wp/sqrtpi*gij 439 djdtr(:, ii+ish) = djdtr(:, ii+ish) - dG*qvec(jj+jsh) 441 djdL(:, :, ii+ish) = djdL(:, :, ii+ish) + dS*qvec(jj+jsh) 528 djdtr(:, ii+ish) = djdtr(:, ii+ish) - dG*qvec(jj+jsh) [all …]
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H A D | klopmanohno.f90 | 307 jmat(ii+ish, ii+ish) = hardness(ish, iid) 378 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 379 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 387 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 388 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 392 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + rterm 399 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + gij 400 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + gij 403 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + gij 528 djdtr(:, ii+ish) = djdtr(:, ii+ish) - dG*qvec(jj+jsh) [all …]
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/dports/converters/ish/ish201a5/ |
H A D | makefile | 55 HDRS = ish.h 56 ISH = ish 95 decode.o: ish.h 98 encode.o: ish.h 99 ish.o: ish.c 100 ish.o: ish.h 101 jis7.o: ish.h 103 jis8.o: ish.h 107 mvol.o: ish.h 109 njis.o: ish.h [all …]
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/dports/graphics/xmedcon/xmedcon-0.17.0/source/ |
H A D | m-ecat64.c | 146 Mdc_Image_subheader ish; in MdcReadECAT6() local 580 if ((ish.data_type > -1) && (ish.data_type < 8)) in MdcReadECAT6() 603 ish.filter_code = abs(ish.filter_code); in MdcReadECAT6() 604 if ((ish.filter_code > -1) && (ish.filter_code < 7)) in MdcReadECAT6() 620 if ((ish.quant_units > -1) && (ish.quant_units < 13)) in MdcReadECAT6() 890 MdcStringCopy(fi->recon_method,ish.annotation,strlen(ish.annotation)); in MdcReadECAT6() 1092 ish->num_dimensions = 2; in MdcFillImageSubHeader() 1102 if (ish->data_type == 1 || ish->data_type == 2) { in MdcFillImageSubHeader() 1111 ish->image_min = 0; in MdcFillImageSubHeader() 1112 ish->image_max = 0; in MdcFillImageSubHeader() [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/ |
H A D | int1e.cc | 155 Int1eCCA::overlap( int ish, int jsh ) in overlap() argument 159 overlap_ptr_->compute( ish, jsh, 0, cca_dc_ ); in overlap() 167 Int1eCCA::overlap_1der(int ish, int jsh, in overlap_1der() argument 179 Int1eCCA::kinetic( int ish, int jsh ) in kinetic() argument 191 Int1eCCA::kinetic_1der(int ish, int jsh, in kinetic_1der() argument 204 Int1eCCA::nuclear( int ish, int jsh ) in nuclear() argument 216 Int1eCCA::nuclear_1der(int ish, int jsh, in nuclear_1der() argument 228 Int1eCCA::hcore( int ish, int jsh ) in hcore() argument 232 hcore_ptr_->compute( ish, jsh, 0, cca_dc_ ); in hcore() 240 Int1eCCA::hcore_1der(int ish, int jsh, in hcore_1der() argument [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_abelian.F | 191 do ish = 1, nsh 192 sh_op_map(1,ish) = ish ! identity 230 write(6,11) ish,(sh_op_map(op,ish),op=1,nop) 244 do ish = 1, nsh 247 if (sh_op_map(sh_uq_op(opuq,ish),ish) .eq. 250 sh_n_uq_op(ish) = sh_n_uq_op(ish) + 1 251 sh_uq_op(sh_n_uq_op(ish),ish) = op 266 write(6,22) ish,(sh_uq_op(opuq,ish), opuq=1,sh_n_uq_op(ish)) 281 if (ish .lt. sh_op_map(op,ish)) goto 30 297 write(6,33) (sh_uq(ish),ish=1,sh_n_uq) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_abelian.F | 191 do ish = 1, nsh 192 sh_op_map(1,ish) = ish ! identity 230 write(6,11) ish,(sh_op_map(op,ish),op=1,nop) 244 do ish = 1, nsh 247 if (sh_op_map(sh_uq_op(opuq,ish),ish) .eq. 250 sh_n_uq_op(ish) = sh_n_uq_op(ish) + 1 251 sh_uq_op(sh_n_uq_op(ish),ish) = op 266 write(6,22) ish,(sh_uq_op(opuq,ish), opuq=1,sh_n_uq_op(ish)) 281 if (ish .lt. sh_op_map(op,ish)) goto 30 297 write(6,33) (sh_uq(ish),ish=1,sh_n_uq) [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
H A D | int1e.h | 95 double *buff, int ish, int jsh, 100 double *buff, int ish, int jsh, 239 void kinetic(int ish, int jsh); 241 void nuclear(int ish, int jsh); 242 void overlap(int ish, int jsh); 243 void hcore(int ish, int jsh); 245 void point_charge(int ish, int jsh, 248 void dipole(int ish, int jsh, 251 void hcore_1der(int ish, int jsh, 253 void kinetic_1der(int ish, int jsh, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_cafe_fsh.F | 88 ish=indexl(i) 173 rang(ish,1)=phi 230 dercon=dangle*(half*dangle*ang(ish,2,4)-for*ang(ish,1,4)) 233 dera(5,iang(ish,1))=dera(5,iang(ish,1))+third*dercon 234 dera(5,iang(ish,2))=dera(5,iang(ish,2))+third*dercon 235 dera(5,iang(ish,3))=dera(5,iang(ish,3))+third*dercon 299 ish=indexl(i) 390 rub(ish,1)=rss 406 dercon=dbond*(half*dbond*ang(ish,4,4)-for*ang(ish,3,4)) 409 dera(5,iang(ish,1))=dera(5,iang(ish,1))+half*dercon [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_cafe_fsh.F | 88 ish=indexl(i) 173 rang(ish,1)=phi 230 dercon=dangle*(half*dangle*ang(ish,2,4)-for*ang(ish,1,4)) 233 dera(5,iang(ish,1))=dera(5,iang(ish,1))+third*dercon 234 dera(5,iang(ish,2))=dera(5,iang(ish,2))+third*dercon 235 dera(5,iang(ish,3))=dera(5,iang(ish,3))+third*dercon 299 ish=indexl(i) 390 rub(ish,1)=rss 406 dercon=dbond*(half*dbond*ang(ish,4,4)-for*ang(ish,3,4)) 409 dera(5,iang(ish,1))=dera(5,iang(ish,1))+half*dercon [all …]
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/dports/misc/libemos/libemos-4.5.9-Source/gribex/ |
H A D | cgsloop.c | 46 int ish = *ish_; in gsdecode_() local 50 if( ish < 0 ) in gsdecode_() 52 ish = (-ish); in gsdecode_() 54 factor = 1<<ish; in gsdecode_() 66 factor = 1<<ish; in gsdecode_() 90 int ish = *ish_; in gsencode_() local 94 ish = (-ish); in gsencode_() 96 if( ish < 0 ) in gsencode_() 98 ish = (-ish); in gsencode_() 100 factor = 1<<ish; in gsencode_() [all …]
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | coulomb.f90 | 453 jmat(jj+jsh, ii+ish) = jmat(jj+jsh, ii+ish) + rterm 454 jmat(ii+ish, jj+jsh) = jmat(ii+ish, jj+jsh) + rterm 460 jmat(ii+jsh, ii+ish) = jmat(ii+jsh, ii+ish) + rterm 461 jmat(ii+ish, ii+jsh) = jmat(ii+ish, ii+jsh) + rterm 463 jmat(ii+ish, ii+ish) = jmat(ii+ish, ii+ish) + rterm 571 djdtr(:, ii+ish) = djdtr(:, ii+ish) - dG*qvec(jj+jsh) 573 djdL(:, :, ii+ish) = djdL(:, :, ii+ish) + dS*qvec(jj+jsh) 648 djdtr(:, ii+ish) = djdtr(:, ii+ish) - dG*qvec(jj+jsh) 650 djdL(:, :, ii+ish) = djdL(:, :, ii+ish) + dS*qvec(jj+jsh) 657 djdL(:, :, ii+ish) = djdL(:, :, ii+ish) + dS*qvec(ii+jsh) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | exx_vofr.f90 | 471 ipjp = thdtood_in_sp( i+ish, j+ish, k ) 472 ipjm = thdtood_in_sp( i+ish, j-ish, k ) 473 imjp = thdtood_in_sp( i-ish, j+ish, k ) 474 imjm = thdtood_in_sp( i-ish, j-ish, k ) 497 ipjp = thdtood_in_sp( i+ish, j, k+ish ) 498 ipjm = thdtood_in_sp( i+ish, j, k-ish ) 499 imjp = thdtood_in_sp( i-ish, j, k+ish ) 500 imjm = thdtood_in_sp( i-ish, j, k-ish ) 523 ipjp = thdtood_in_sp( i, j+ish, k+ish ) 524 ipjm = thdtood_in_sp( i, j+ish, k-ish ) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/ |
H A D | api | 96 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 97 int_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, lscr, 99 lab_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, zerotol, 103 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh)> 109 eri = <bra_g(ish)|ket_g(jsh)> 110 int_two_2 (bra_basis, ket_basis, ish, jsh, lscr, scr, eri) 115 int_one_ke_basic (i_basis, j_basis, ish, jsh, lscr, scr, T) 116 int_one_pe_basic (i_basis, j_basis, ish, jsh, lscr, scr, V) 117 int_one_ov_basic (i_basis, j_basis, ish, jsh, lscr, scr, S) 126 one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/ |
H A D | api | 96 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 97 int_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, lscr, 99 lab_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, zerotol, 103 eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh)> 109 eri = <bra_g(ish)|ket_g(jsh)> 110 int_two_2 (bra_basis, ket_basis, ish, jsh, lscr, scr, eri) 115 int_one_ke_basic (i_basis, j_basis, ish, jsh, lscr, scr, T) 116 int_one_pe_basic (i_basis, j_basis, ish, jsh, lscr, scr, V) 117 int_one_ov_basic (i_basis, j_basis, ish, jsh, lscr, scr, S) 126 one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/ |
H A D | nr_direct.c | 66 shls[0] = ish; \ 98 for (ish = ish0; ish < ish1; ish++) { in CVHFdot_nrs1() 118 for (ish = ish0; ish < ish1; ish++) { in CVHFdot_nrs2ij() 140 for (ish = ish0; ish < ish1; ish++) { in CVHFdot_nrs2kl() 167 for (ish = ish0; ish < ish1; ish++) { in CVHFdot_nrs4() 195 for (ish = ish0; ish < ish1; ish++) { in CVHFdot_nrs8() 266 for (ish = ish0; ish < ish1; ish++) { in allocate_and_reorder_dm() 313 for (ish = ish0; ish < ish1; ish++) { in assemble_v() 317 di = ao_loc[ish+1] - ao_loc[ish]; in assemble_v() 340 int ish; in CVHFshls_block_partition() local [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
H A D | r_ao2mo.c | 240 const int di = ao_loc[ish+1] - ao_loc[ish]; in fill_s1() 448 for (ish = 0; ish < nbas; ish++) { in timerev_mat() 493 for (ish = 0; ish < nbas; ish++) { in atimerev_mat() 537 for (ish = 0; ish < nbas; ish++) { in copy_mat() 661 for (ish = 0; ish < envs->nbas; ish++) { in AO2MOsortranse2_r_s1() 662 di = ao_loc[ish+1] - ao_loc[ish]; in AO2MOsortranse2_r_s1() 700 for (ish = 0; ish < envs->nbas; ish++) { in AO2MOsortranse2_r_s2kl() 706 for (ish = 0; ish < envs->nbas; ish++) { in AO2MOsortranse2_r_s2kl() 753 for (ish = 0; ish < envs->nbas; ish++) { in AO2MOsortranse2_r_a2kl() 759 for (ish = 0; ish < envs->nbas; ish++) { in AO2MOsortranse2_r_a2kl() [all …]
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/dports/graphics/mesa-dri-classic/mesa-20.2.3/src/gallium/drivers/iris/ |
H A D | iris_program.c | 1215 if (!ish) in iris_get_shader_info() 1281 if (ish) { in iris_compile_tcs() 1337 if (ish) { in iris_compile_tcs() 1350 if (ish) in iris_compile_tcs() 1621 if (ish) { in iris_update_compiled_gs() 2154 if (!ish) in iris_create_uncompiled_shader() 2204 return ish; in iris_create_uncompiled_shader() 2240 return ish; in iris_create_vs_state() 2277 return ish; in iris_create_tcs_state() 2422 free(ish); in iris_delete_shader_state() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
H A D | fill_ints.c | 80 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_kks1() 145 const int di = ao_loc[ish+1] - ao_loc[ish]; in _nr3c_fill_kk() 267 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_kks2_igtj() 360 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_ks1() 421 const int di = ao_loc[ish+1] - ao_loc[ish]; in _nr3c_fill_k() 524 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_ks2_igtj() 575 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_ks2_ieqj() 652 const int di = ao_loc[ish+1] - ao_loc[ish]; in sort3c_gs1() 884 for (ish = ish0; ish < ish1; ish++) { in PBCsizeof_env() 978 for (ish = msh0; ish < msh1; ish++) { in sort2c_ks1() [all …]
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