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/dports/science/mpqc/mpqc-2.3.1/lib/perl/
H A DAtomicBasis.pm67 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 …]
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dsobasis.h122 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()
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gen1int/
H A Dgen1int_shell.F90525 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dsoft_basis_set.F125 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 …]
H A Dbasis_set_types.F1430 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dsoft_basis_set.F125 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 …]
H A Dbasis_set_types.F1427 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/
H A Dgeneric_shg_integrals_init.F75 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/
H A Dgeneric_shg_integrals_init.F75 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)
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/dports/x11-wm/fvwm3/fvwm3-1.0.4/bin/FvwmPrompt/vendor/github.com/abiosoft/ishell/
H A DREADME.md1 # 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) {
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datoms_input.F325 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 …]
H A Dlri_optimize_ri_basis_types.F151 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datoms_input.F325 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 …]
H A Dlri_optimize_ri_basis_types.F151 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 …]
H A Dxray_diffraction.F244 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 …]
/dports/biology/molden/molden5.8/
H A Drdbas.f302 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dint_giao_1ega.F37 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dint_giao_1ega.F37 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,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/tools/
H A Dhtml_log.F90491 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 …]
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DBasisSet.cpp76 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/
H A Dsym_sh_pair.F53 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/
H A Dsym_sh_pair.F53 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 …]
/dports/science/xcrysden/xcrysden-1.6.2/F/SRC_nn/
H A Dnn.f222 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dprint_1eints.F42 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dprint_1eints.F42 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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