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Searched refs:ish (Results 1 – 25 of 3254) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/moints/
H A Dmoints_gsh1.F14 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/moints/
H A Dmoints_gsh1.F14 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dcando_sp.F159 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 …]
H A Dapi.doc13 ... 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dcando_sp.F159 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 …]
H A Dapi.doc13 ... 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 …]
/dports/science/xtb/xtb-6.4.1/src/coulomb/
H A Dgaussian.f90233 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 …]
H A Dklopmanohno.f90307 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 …]
/dports/converters/ish/ish201a5/
H A Dmakefile55 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 …]
/dports/graphics/xmedcon/xmedcon-0.17.0/source/
H A Dm-ecat64.c146 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 …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/
H A Dint1e.cc155 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/
H A Dsym_abelian.F191 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/
H A Dsym_abelian.F191 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 …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/
H A Dint1e.h95 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_cafe_fsh.F88 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_cafe_fsh.F88 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 …]
/dports/misc/libemos/libemos-4.5.9-Source/gribex/
H A Dcgsloop.c46 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 …]
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dcoulomb.f90453 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dexx_vofr.f90471 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/
H A Dapi96 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/
H A Dapi96 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/
H A Dnr_direct.c66 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/
H A Dr_ao2mo.c240 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 …]
/dports/graphics/mesa-dri-classic/mesa-20.2.3/src/gallium/drivers/iris/
H A Diris_program.c1215 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/
H A Dfill_ints.c80 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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