/dports/science/mpqc/mpqc-2.3.1/lib/perl/ |
H A D | AtomicBasis.pm | 67 my $ishell = 0; 121 $ishell++; 137 my $ishell = shift; 144 my $ishell = shift; 145 my @exp = @{$self->{"am"}->[$ishell]}; 151 my $ishell = shift; 159 my $ishell = shift; 168 my $ishell = shift; 176 my $ishell = shift; 184 my $ishell = shift; [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | sobasis.h | 122 int nfunction(int ishell) const; 125 int naofunction(int ishell) const { return naofunc_[ishell]; } in naofunction() argument 127 int nfunction(int ishell, int iirrep) const; 138 int function(int ishell); 141 int irrep(int ishell, int ifunc) const; 153 SOBasis::function(int ishell) in function() argument 155 return func_[ishell]; in function() 159 SOBasis::irrep(int ishell, int ifunc) const in irrep() argument 161 return irrep_[func_[ishell]+ifunc]; in irrep() 183 return nfunc_[ishell][iirrep]; in nfunction() [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gen1int/ |
H A D | gen1int_shell.F90 | 525 if (ishell<min_shell_bra) min_shell_bra = ishell 526 if (ishell>max_shell_bra) max_shell_bra = ishell 534 if (ishell<min_shell_ket) min_shell_ket = ishell 535 if (ishell>max_shell_ket) max_shell_ket = ishell 550 if (ishell<min_shell_bra) min_shell_bra = ishell 551 if (ishell>max_shell_bra) max_shell_bra = ishell 570 if (ishell<min_shell_ket) min_shell_ket = ishell 571 if (ishell>max_shell_ket) max_shell_ket = ishell 1328 if (ishell<min_shell_bra) min_shell_bra = ishell 1329 if (ishell>max_shell_bra) max_shell_bra = ishell [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | soft_basis_set.F | 125 DO ishell = 1, nshell(iset_s) 126 n(ishell, iset_s) = orb_basis%n(ishell, iset) 127 l(ishell, iset_s) = orb_basis%l(ishell, iset) 168 DO ishell = 1, nshell(iset_s) 179 gcc(ipgf_s, ishell, iset_s) = orb_basis%gcc(ipgf, ishell, iset) 207 DO ishell = 1, nshell(iset) 208 soft_basis%n(ishell, iset) = n(ishell, iset) 209 soft_basis%l(ishell, iset) = l(ishell, iset) 211 soft_basis%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 236 DO ishell = 1, nshell(iset) [all …]
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H A D | basis_set_types.F | 1430 gto_basis_set%n(ishell, iset) = n(ishell, iset) 1431 gto_basis_set%l(ishell, iset) = l(ishell, iset) 1433 gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 1700 DO i = 1, ishell 1711 READ (line_att, *) zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset)) 1738 DO ishell = 1, nshell(iset) 1739 gto_basis_set%n(ishell, iset) = n(ishell, iset) 1740 gto_basis_set%l(ishell, iset) = l(ishell, iset) 1742 gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 1768 DO ishell = 1, nshell(iset) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | soft_basis_set.F | 125 DO ishell = 1, nshell(iset_s) 126 n(ishell, iset_s) = orb_basis%n(ishell, iset) 127 l(ishell, iset_s) = orb_basis%l(ishell, iset) 168 DO ishell = 1, nshell(iset_s) 179 gcc(ipgf_s, ishell, iset_s) = orb_basis%gcc(ipgf, ishell, iset) 207 DO ishell = 1, nshell(iset) 208 soft_basis%n(ishell, iset) = n(ishell, iset) 209 soft_basis%l(ishell, iset) = l(ishell, iset) 211 soft_basis%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 236 DO ishell = 1, nshell(iset) [all …]
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H A D | basis_set_types.F | 1427 gto_basis_set%n(ishell, iset) = n(ishell, iset) 1428 gto_basis_set%l(ishell, iset) = l(ishell, iset) 1430 gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 1692 DO i = 1, ishell 1703 READ (line_att, *) zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset)) 1730 DO ishell = 1, nshell(iset) 1731 gto_basis_set%n(ishell, iset) = n(ishell, iset) 1732 gto_basis_set%l(ishell, iset) = l(ishell, iset) 1734 gto_basis_set%gcc(ipgf, ishell, iset) = gcc(ipgf, ishell, iset) 1760 DO ishell = 1, nshell(iset) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 75 DO ishell = 1, nshell(iset) 76 l = basis%l(ishell, iset) 80 scon_shg(ipgf, ishell, iset) = norm(iset, ishell)*gcc*aif 108 l = basis%l(ishell, iset) 119 norm(iset, ishell) = norm(iset, ishell) + cci*ccj*ppl/(aai + aaj)**expa 122 norm(iset, ishell) = 1.0_dp/SQRT(norm(iset, ishell)) 180 DO ishell = 1, nshell_orb(iset) 191 DO ishell = 1, nshell_ri(iset) 287 DO ishell = 1, nshell(iset) 288 l = basis%l(ishell, iset) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 75 DO ishell = 1, nshell(iset) 76 l = basis%l(ishell, iset) 80 scon_shg(ipgf, ishell, iset) = norm(iset, ishell)*gcc*aif 108 l = basis%l(ishell, iset) 119 norm(iset, ishell) = norm(iset, ishell) + cci*ccj*ppl/(aai + aaj)**expa 122 norm(iset, ishell) = 1.0_dp/SQRT(norm(iset, ishell)) 180 DO ishell = 1, nshell_orb(iset) 191 DO ishell = 1, nshell_ri(iset) 287 DO ishell = 1, nshell(iset) 288 l = basis%l(ishell, iset) [all …]
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/dports/x11-wm/fvwm3/fvwm3-1.0.4/bin/FvwmPrompt/vendor/github.com/abiosoft/ishell/ |
H A D | README.md | 1 # ishell chapter 18 import "github.com/abiosoft/ishell" 23 shell := ishell.New() 29 shell.AddCmd(&ishell.Cmd{ 61 shell.AddCmd(&ishell.Cmd{ 104 shell.AddCmd(&ishell.Cmd{ 142 func(c *ishell.Context) { 168 func(c *ishell.Context) { 190 func(c *ishell.Context) { 208 func(c *ishell.Context) { [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atoms_input.F | 325 DO ishell = 1, nshell 347 at_name(ishell) = line_att(start_c:end_c - 1) 348 CALL uppercase(at_name(ishell)) 375 DO ishell = 1, nshell 397 at_name_c(ishell) = line_att(start_c:end_c - 1) 398 CALL uppercase(at_name_c(ishell)) 414 DO ishell = 1, nshell 415 atomic_kind => particle_set(at_index(ishell))%atomic_kind 420 sh_index = particle_set(at_index(ishell))%shell_index 445 CPASSERT(TRIM(at_name(ishell)) == TRIM(at_name_c(ishell))) [all …]
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H A D | lri_optimize_ri_basis_types.F | 151 INTEGER :: il, ipgf, iset, ishell, l, maxpgf, & local 164 DO ishell = 1, gto_basis_set%nshell(iset) 165 l = gto_basis_set%l(ishell, iset) 169 gcca = gto_basis_set%gcc(ipgf, ishell, iset) 171 gcc_orig(ipgf, ishell, iset) = gcca/(prefac*zeta**expzet) 188 DO ishell = 2, gto_basis_set%nshell(iset) 189 l = gto_basis_set%l(ishell, iset) 190 IF (l == gto_basis_set%l(ishell - 1, iset)) THEN 238 DO ishell = 1, gto_basis_set%nshell(iset) 239 gcc(:, ishell, iset) = gcc(:, ishell, iset)/ & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atoms_input.F | 325 DO ishell = 1, nshell 347 at_name(ishell) = line_att(start_c:end_c - 1) 348 CALL uppercase(at_name(ishell)) 375 DO ishell = 1, nshell 397 at_name_c(ishell) = line_att(start_c:end_c - 1) 398 CALL uppercase(at_name_c(ishell)) 414 DO ishell = 1, nshell 415 atomic_kind => particle_set(at_index(ishell))%atomic_kind 420 sh_index = particle_set(at_index(ishell))%shell_index 445 CPASSERT(TRIM(at_name(ishell)) == TRIM(at_name_c(ishell))) [all …]
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H A D | lri_optimize_ri_basis_types.F | 151 INTEGER :: il, ipgf, iset, ishell, l, maxpgf, & local 164 DO ishell = 1, gto_basis_set%nshell(iset) 165 l = gto_basis_set%l(ishell, iset) 169 gcca = gto_basis_set%gcc(ipgf, ishell, iset) 171 gcc_orig(ipgf, ishell, iset) = gcca/(prefac*zeta**expzet) 188 DO ishell = 2, gto_basis_set%nshell(iset) 189 l = gto_basis_set%l(ishell, iset) 190 IF (l == gto_basis_set%l(ishell - 1, iset)) THEN 238 DO ishell = 1, gto_basis_set%nshell(iset) 239 gcc(:, ishell, iset) = gcc(:, ishell, iset)/ & [all …]
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H A D | xray_diffraction.F | 244 DO ishell = 1, nshell 246 fmax(ishell) = 0.0_dp 252 fmin(ishell) = MIN(fmin(ishell), f) 253 fmax(ishell) = MAX(fmax(ishell), f) 254 fsum(ishell) = fsum(ishell) + f 256 f2sum(ishell) = f2sum(ishell) + f2 257 f4sum(ishell) = f4sum(ishell) + f2*f2 405 ishell, & 408 f2sum(ishell)/REAL(ng_shell(ishell), KIND=dp), & 411 (fsum(ishell)/REAL(ng_shell(ishell), KIND=dp))**2, & [all …]
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/dports/biology/molden/molden5.8/ |
H A D | rdbas.f | 302 ishell = ishell + 1 438 jan(ishell) = ksh 443 jan(ishell) = jann 469 if (shellt(ishell).eq.1.and.shellc(ishell).eq.1) then 487 if (shellt(ishell).eq.1.and.shellc(ishell).ne.1) then 506 if (shellt(ishell).eq.2.and.shellc(ishell).eq.0) then 529 if (shellt(ishell).eq.2.and.shellc(ishell).ne.0) then 613 jan(ishell) = jann 614 gx(ishell) = xyz(1,jann) 621 shella(ishell) = mm [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | int_giao_1ega.F | 37 integer ishell, jshell, iproc, nproc, mem1, max1e 222 do ishell = 1, nshell_i 230 if (.not. bas_cn2bfr(ibas, ishell, ilo, ihi)) 259 call int_giaoh11 (jbas, jshell, ibas, ishell, 263 call int_giaoh11 (jbas, jshell, ibas, ishell, 271 call int_dso (jbas, jshell, ibas, ishell, 275 call int_pso (jbas, jshell, ibas, ishell, 279 call int_1eelec(jbas, jshell, ibas,ishell, 283 call int_1eelec(jbas, jshell, ibas,ishell, 287 call int_veloc(jbas, jshell, ibas, ishell, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | int_giao_1ega.F | 37 integer ishell, jshell, iproc, nproc, mem1, max1e 222 do ishell = 1, nshell_i 230 if (.not. bas_cn2bfr(ibas, ishell, ilo, ihi)) 259 call int_giaoh11 (jbas, jshell, ibas, ishell, 263 call int_giaoh11 (jbas, jshell, ibas, ishell, 271 call int_dso (jbas, jshell, ibas, ishell, 275 call int_pso (jbas, jshell, ibas, ishell, 279 call int_1eelec(jbas, jshell, ibas,ishell, 283 call int_1eelec(jbas, jshell, ibas,ishell, 287 call int_veloc(jbas, jshell, ibas, ishell, [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/tools/ |
H A D | html_log.F90 | 491 ishell = len_trim(fmt_cell) 495 ishell+19) 496 fmt_cell(ishell+1:ishell+19) = "(""<th>"",A,""</th>""))" 499 write(io_log,trim(fmt_cell)) (trim(header_text(ishell)), ishell=1,num_cells) 572 do ishell = 1, num_cells 574 end_int = start_int+num_int(ishell)-1 577 if (num_int(ishell)==1) then 582 fmt_cell = fmt_int(ishell) 675 do ishell = 1, num_cells 680 if (num_real(ishell)==1) then [all …]
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/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
H A D | BasisSet.cpp | 76 for (long ishell=0; ishell<NumShells; ishell++) { in Normalize() local 82 NumPrims = Shells[ishell].NumPrims; in Normalize() 84 fExp = Shells[ishell].Exponent[iprim]; in Normalize() 127 long ishell, iprim; in WriteBasis() local 128 for (ishell=StartShell; ishell<=EndShell; ishell++) { in WriteBasis() 129 switch (Shells[ishell].ShellType) { in WriteBasis() 158 double EE = Shells[ishell].Exponent[iprim] * Shells[ishell].Exponent[iprim]; in WriteBasis() 167 switch (Shells[ishell].ShellType) { in WriteBasis() 196 sprintf(Line, " %f", Shells[ishell].NormCoef[iprim+Shells[ishell].NumPrims]*backl); in WriteBasis() 872 for (long ishell=0; ishell<NumShells; ishell++) { in ParseGAMESSBasisSet() local [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_sh_pair.F | 53 logical function sym_shell(basis, ishell, q1) 61 integer ishell ! Shell index [input] 80 if (.not. bas_cn2ce(basis, ishell, ice)) call errquit 81 $ ('sym_shell_pair: bas_cn2ce', ishell, BASIS_ERR) 94 integer ishell, jshell ! Shell indices [input] 111 if (ishell.lt.jshell) return 123 if (.not. bas_cn2ce(basis, ishell, ice)) call errquit 133 if (ishell .ne. jshell) q2 = q2 + q2 275 $ ishell, jshell, kshell, lshell, q4) 282 integer ishell, jshell ! Shell indices [input] [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_sh_pair.F | 53 logical function sym_shell(basis, ishell, q1) 61 integer ishell ! Shell index [input] 80 if (.not. bas_cn2ce(basis, ishell, ice)) call errquit 81 $ ('sym_shell_pair: bas_cn2ce', ishell, BASIS_ERR) 94 integer ishell, jshell ! Shell indices [input] 111 if (ishell.lt.jshell) return 123 if (.not. bas_cn2ce(basis, ishell, ice)) call errquit 133 if (ishell .ne. jshell) q2 = q2 + q2 275 $ ishell, jshell, kshell, lshell, q4) 282 integer ishell, jshell ! Shell indices [input] [all …]
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/dports/science/xcrysden/xcrysden-1.6.2/F/SRC_nn/ |
H A D | nn.f | 222 ishell(index)=0 240 ishell(index)=ishell(index)+1 241 iz(index,ishell(index))=1 244 icnt(index,ishell(index),iz(index,ishell(index)))=1 245 shellz(index,ishell(index),iz(index,ishell(index)))=zz(n3) 251 icnt(index,ishell(index),i)=icnt(index,ishell(index),i)+1 255 iz(index,ishell(index))=iz(index,ishell(index))+1 256 shellz(index,ishell(index),iz(index,ishell(index)))=zz(n3) 257 icnt(index,ishell(index),iz(index,ishell(index)))=1 265 do i=1,ishell(index) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | print_1eints.F | 42 integer ishell, jshell, iproc, nproc, mem1, max1e 240 do ishell = 1, nshell_i 246 if (.not. bas_cn2bfr(ibas, ishell, ilo, ihi)) 251 if (.not. bas_continfo(ibas,ishell,itype, 258 if (.not. bas_cn2ce(ibas, ishell, iatom)) 306 call int_1eke (jbas, jshell, ibas, ishell, 310 call int_1epe (jbas, jshell, ibas, ishell, 322 call intso_1e (jbas, jshell, ibas, ishell, 353 & dbl_mb(k_buf),inttitle,ishell,jshell, 412 & buf,title,ishell,jshell,iatom,jatom, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | print_1eints.F | 42 integer ishell, jshell, iproc, nproc, mem1, max1e 240 do ishell = 1, nshell_i 246 if (.not. bas_cn2bfr(ibas, ishell, ilo, ihi)) 251 if (.not. bas_continfo(ibas,ishell,itype, 258 if (.not. bas_cn2ce(ibas, ishell, iatom)) 306 call int_1eke (jbas, jshell, ibas, ishell, 310 call int_1epe (jbas, jshell, ibas, ishell, 322 call intso_1e (jbas, jshell, ibas, ishell, 353 & dbl_mb(k_buf),inttitle,ishell,jshell, 412 & buf,title,ishell,jshell,iatom,jatom, [all …]
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