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/dports/math/gap/gap-4.11.0/pkg/cryst/grp/
H A Dspacegrp.grp23 ,basis:=[[1,0],[0,1]],
28 basis:=[[1,0],[0,1]],
33 ],basis:=[[1,0],[0,1]],
44 basis:=[[1,0],[0,1]],
50 basis:=[[1,0],[0,1]],
56 basis:=[[1,0],[0,1]],
68 basis:=[[1,0],[0,1]],
75 basis:=[[1,0],[0,1]],
83 basis:=[[1,0],[0,1]],
94 basis:=[[1,0],[0,1]],
[all …]
/dports/science/xtb/xtb-6.4.1/src/xtb/
H A Dbasisset.f9049 basis%hdiag(1:basis%nbf)=1.d+42
143 call atovlp(0,basis%nprim(ibf),basis%nprim(ibf), &
144 & basis%alp(idum),basis%alp(idum), &
145 & basis%cont(idum),basis%cont(idum),ss)
147 basis%cont(idum-1+p)=basis%cont(idum-1+p)/sqrt(ss)
270 call atovlp(0,basis%nprim(ibf),basis%nprim(ibf), &
271 & basis%alp(idum),basis%alp(idum), &
272 & basis%cont(idum),basis%cont(idum),ss)
298 basis%sh2bf(2,ish) = ibf-basis%sh2bf(1,ish)
299 basis%sh2ao(2,ish) = iao-basis%sh2ao(1,ish)
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/symm/test/
H A Dtest_basis.py45 basis = {'H': gto.basis.load('cc_pvqz', 'C'),
58 basis = {'H': gto.basis.load('cc_pvqz', 'C'),}
67 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
76 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
87 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
100 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
114 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
125 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
136 basis = {'H' : gto.basis.load('cc_pvqz', 'C'),
160 basis = {'Fe':gto.basis.load('def2svp', 'C'),
[all …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dproperties.cpp61 size_t Nnuc=basis.get_Nnuc(); in mulliken_overlap()
67 arma::mat S=basis.overlap(); in mulliken_overlap()
118 arma::mat S=basis.overlap(); in bond_order()
166 return bond_order(basis,Pa+Pb)+bond_order(basis,Pa-Pb); in bond_order()
464 ret(inuc)=compute_density(P,basis,basis.get_nuclear_coords(inuc)); in nuclear_density()
542 hirsh.load(basis); in hirshfeld_charges()
560 hirsh.load(basis); in hirshfeld_charges()
720 intgrid.set(basis,true); in bader_charges()
731 intgrid.set(basis,true); in bader_charges()
767 intgrid.set(basis,true); in voronoi_charges()
[all …]
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dproperties.cpp61 size_t Nnuc=basis.get_Nnuc(); in mulliken_overlap()
67 arma::mat S=basis.overlap(); in mulliken_overlap()
118 arma::mat S=basis.overlap(); in bond_order()
166 return bond_order(basis,Pa+Pb)+bond_order(basis,Pa-Pb); in bond_order()
464 ret(inuc)=compute_density(P,basis,basis.get_nuclear_coords(inuc)); in nuclear_density()
542 hirsh.load(basis); in hirshfeld_charges()
560 hirsh.load(basis); in hirshfeld_charges()
720 intgrid.set(basis,true); in bader_charges()
731 intgrid.set(basis,true); in bader_charges()
767 intgrid.set(basis,true); in voronoi_charges()
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/
H A Dbasis.doc71 integer basis ! [input] basis set handle
81 integer basis ! [input] basis handle
97 integer basis ! [input] basis set handle
104 integer basis ! [input] basis set handle
115 integer basis ! [input] basis set handle
124 integer basis ! [input] basis set handle
150 integer basis ! [input] basis set handle
174 integer basis ! [input] basis set handle
182 integer basis ! [input] basis set handle
191 integer basis ! [input] basis handle
[all …]
H A Dbasis.F210 basis = basis - Basis_Handle_Offset
1427 ecpORso = Is_ECP(basis).or.Is_SO(basis)
1544 $ bs_name(basis)(1:len_bs_name(basis))
1561 $ bs_name(basis)(1:len_bs_name(basis))
1826 nbfmax_bs(basis) = max(nbfmax_bs(basis),nbf)
1831 nbf_tot_gb(basis) = nbf_tot_gb(basis) + nbf
1832 nprim_tot_gb(basis) = nprim_tot_gb(basis) +
1834 ncoef_tot_gb(basis) = ncoef_tot_gb(basis) +
1929 if (Is_ECP(basis).or.Is_SO(basis)) then
1952 $ bs_tags(1,basis), infbs_head(1,basis),
[all …]
H A Dtestbasis.F70 basis = 0
75 basis = 0
80 basis = 0
88 status = bas_print(basis)
89 status = gbs_map_print(basis)
186 status = bas_numbf(basis,nbf)
195 status = bas_geobas_build(basis)
197 call bas_geomap_check(basis)
199 status = bas_nbf_cn_max(basis,nbf)
202 status = bas_nbf_ce_max(basis,nbf)
[all …]
H A DbasisP.F29 integer basis, h_tmp, k_tmp
39 exndcf(K_exndcf,basis)= k_tmp
56 integer basis
68 exndcf(K_exndcf ,basis) = 0
69 exndcf(SZ_exndcf,basis) = 0
81 integer basis
100 integer basis
346 integer basis
399 integer basis
438 integer basis
[all …]
H A Dbas_ibs.fh24 c contraction -> basis function range :: ibs_cn2bfr(2,ncont,basis)
28 c basis is the non-offset basis handle (1, 2, 3, 4, 5 etc)
31 c sf_ibs_cn2ucn(0:ncont,basis) = int_mb( (K_ibs_cn2ucn(basis)) + ncont)
32 c sf_ibs_cn2ce (0:ncont,basis) = int_mb( (K_ibs_cn2ce (basis)) + ncont)
33 c sf_ibs_ce2uce(nat,basis) = int_mb( (K_ibs_ce2uce(basis)-1) + nat)
43 c mb_ibs_cn2ucn(0:ncont,basis) =( (K_ibs_cn2ucn(basis)) + ncont)
44 c mb_ibs_cn2ce (0:ncont,basis) =( (K_ibs_cn2ce (basis)) + ncont)
45 c mb_ibs_ce2uce(nat,basis) =( (K_ibs_ce2uce(basis)-1) + nat)
48 c j={1,2} mb_ibs_cn2bfr(j,1:ncont,basis) =( (K_ibs_ce2uce(basis)) + 2*ncont + j - 3) ncont=1,nsh…
51 c j={1,2} mb_ibs_ce2cnr(j,nat,basis) =( (K_ibs_ce2cnr(basis)-1) + 2*(nat-1) + j) nat=1,natoms
[all …]
H A Dbas_ibs_dec.fh21 c contraction -> basis function range :: ibs_cn2bfr(2,ncont,basis)
25 c basis is the non-offset basis handle (1, 2, 3, 4, 5 etc)
28 c sf_ibs_cn2ucn(0:ncont,basis) = int_mb( (K_ibs_cn2ucn(basis)) + ncont)
29 c sf_ibs_cn2ce (0:ncont,basis) = int_mb( (K_ibs_cn2ce (basis)) + ncont)
30 c sf_ibs_ce2uce(nat,basis) = int_mb( (K_ibs_ce2uce(basis)-1) + nat)
40 c mb_ibs_cn2ucn(0:ncont,basis) =( (K_ibs_cn2ucn(basis)) + ncont)
41 c mb_ibs_cn2ce (0:ncont,basis) =( (K_ibs_cn2ce (basis)) + ncont)
42 c mb_ibs_ce2uce(nat,basis) =( (K_ibs_ce2uce(basis)-1) + nat)
45 c j={1,2} mb_ibs_cn2bfr(j,1:ncont,basis) =( (K_ibs_ce2uce(basis)) + 2*ncont + j - 3) ncont=1,nsh…
48 c j={1,2} mb_ibs_ce2cnr(j,nat,basis) =( (K_ibs_ce2cnr(basis)-1) + 2*(nat-1) + j) nat=1,natoms
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/
H A Dbasis.doc71 integer basis ! [input] basis set handle
81 integer basis ! [input] basis handle
97 integer basis ! [input] basis set handle
104 integer basis ! [input] basis set handle
115 integer basis ! [input] basis set handle
124 integer basis ! [input] basis set handle
150 integer basis ! [input] basis set handle
174 integer basis ! [input] basis set handle
182 integer basis ! [input] basis set handle
191 integer basis ! [input] basis handle
[all …]
H A Dbasis.F210 basis = basis - Basis_Handle_Offset
1428 ecpORso = Is_ECP(basis).or.Is_SO(basis)
1545 $ bs_name(basis)(1:len_bs_name(basis))
1562 $ bs_name(basis)(1:len_bs_name(basis))
1827 nbfmax_bs(basis) = max(nbfmax_bs(basis),nbf)
1832 nbf_tot_gb(basis) = nbf_tot_gb(basis) + nbf
1833 nprim_tot_gb(basis) = nprim_tot_gb(basis) +
1835 ncoef_tot_gb(basis) = ncoef_tot_gb(basis) +
1930 if (Is_ECP(basis).or.Is_SO(basis)) then
1953 $ bs_tags(1,basis), infbs_head(1,basis),
[all …]
H A Dtestbasis.F70 basis = 0
75 basis = 0
80 basis = 0
88 status = bas_print(basis)
89 status = gbs_map_print(basis)
186 status = bas_numbf(basis,nbf)
195 status = bas_geobas_build(basis)
197 call bas_geomap_check(basis)
199 status = bas_nbf_cn_max(basis,nbf)
202 status = bas_nbf_ce_max(basis,nbf)
[all …]
H A DbasisP.F29 integer basis, h_tmp, k_tmp
39 exndcf(K_exndcf,basis)= k_tmp
56 integer basis
68 exndcf(K_exndcf ,basis) = 0
69 exndcf(SZ_exndcf,basis) = 0
81 integer basis
100 integer basis
346 integer basis
399 integer basis
438 integer basis
[all …]
H A Dbas_ibs.fh24 c contraction -> basis function range :: ibs_cn2bfr(2,ncont,basis)
28 c basis is the non-offset basis handle (1, 2, 3, 4, 5 etc)
31 c sf_ibs_cn2ucn(0:ncont,basis) = int_mb( (K_ibs_cn2ucn(basis)) + ncont)
32 c sf_ibs_cn2ce (0:ncont,basis) = int_mb( (K_ibs_cn2ce (basis)) + ncont)
33 c sf_ibs_ce2uce(nat,basis) = int_mb( (K_ibs_ce2uce(basis)-1) + nat)
43 c mb_ibs_cn2ucn(0:ncont,basis) =( (K_ibs_cn2ucn(basis)) + ncont)
44 c mb_ibs_cn2ce (0:ncont,basis) =( (K_ibs_cn2ce (basis)) + ncont)
45 c mb_ibs_ce2uce(nat,basis) =( (K_ibs_ce2uce(basis)-1) + nat)
48 c j={1,2} mb_ibs_cn2bfr(j,1:ncont,basis) =( (K_ibs_ce2uce(basis)) + 2*ncont + j - 3) ncont=1,nsh…
51 c j={1,2} mb_ibs_ce2cnr(j,nat,basis) =( (K_ibs_ce2cnr(basis)-1) + 2*(nat-1) + j) nat=1,natoms
[all …]
H A Dbas_ibs_dec.fh21 c contraction -> basis function range :: ibs_cn2bfr(2,ncont,basis)
25 c basis is the non-offset basis handle (1, 2, 3, 4, 5 etc)
28 c sf_ibs_cn2ucn(0:ncont,basis) = int_mb( (K_ibs_cn2ucn(basis)) + ncont)
29 c sf_ibs_cn2ce (0:ncont,basis) = int_mb( (K_ibs_cn2ce (basis)) + ncont)
30 c sf_ibs_ce2uce(nat,basis) = int_mb( (K_ibs_ce2uce(basis)-1) + nat)
40 c mb_ibs_cn2ucn(0:ncont,basis) =( (K_ibs_cn2ucn(basis)) + ncont)
41 c mb_ibs_cn2ce (0:ncont,basis) =( (K_ibs_cn2ce (basis)) + ncont)
42 c mb_ibs_ce2uce(nat,basis) =( (K_ibs_ce2uce(basis)-1) + nat)
45 c j={1,2} mb_ibs_cn2bfr(j,1:ncont,basis) =( (K_ibs_ce2uce(basis)) + 2*ncont + j - 3) ncont=1,nsh…
48 c j={1,2} mb_ibs_ce2cnr(j,nat,basis) =( (K_ibs_ce2cnr(basis)-1) + 2*(nat-1) + j) nat=1,natoms
[all …]
/dports/devel/py-qutip/qutip-4.6.2/qutip/tests/
H A Dtest_measurement.py77 (-1.0, (-basis(2, 0) + basis(2, 1)).unit()),
78 (1.0, (basis(2, 0) + basis(2, 1)).unit()),
83 (1.0, (-basis(2, 0) - 1j * basis(2, 1)).unit()),
88 stateplus = (basis(2, 0) + basis(2, 1)).unit()
89 stateminus = (basis(2, 0) - basis(2, 1)).unit()
90 stateR = (basis(2, 0) + 1j * basis(2, 1)).unit()
91 stateL = (basis(2, 0) - 1j * basis(2, 1)).unit()
212 basis(2, 0), [basis(2, 0), ket2dm(basis(2, 0))])
320 measure_povm, basis(2, 0), [basis(2, 0), ket2dm(basis(2, 0))])
440 state_00 = tensor(basis(2, 0), basis(2, 0))
[all …]
/dports/graphics/fracplanet/fracplanet-0.5.1/
H A Dmatrix33.h36 XYZ basis[3];
47 basis[0]=rx; in Matrix33()
58 basis[0]=m.basis[0]; in assign()
59 basis[1]=m.basis[1]; in assign()
60 basis[2]=m.basis[2]; in assign()
78 return XYZ(basis[0].x,basis[1].x,basis[2].x); in row0()
84 return XYZ(basis[0].y,basis[1].y,basis[2].y); in row1()
90 return XYZ(basis[0].z,basis[1].z,basis[2].z); in row2()
106 return Matrix33(k*m.basis[0],k*m.basis[1],k*m.basis[2]);
112 return Matrix33(m.basis[0]*k,m.basis[1]*k,m.basis[2]*k);
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dcando_sp.F51 integer basis local
64 basis = basisin + BASIS_HANDLE_OFFSET
66 i_ucont = (sf_ibs_cn2ucn(ish,basis))
68 j_ucont = (sf_ibs_cn2ucn(jsh,basis))
145 integer basis, mytype, ucont local
296 integer mytype, basis local
334 mytype = infbs_cont(CONT_TYPE,sf_ibs_cn2ucn(ish,basis),basis)
339 mytype = infbs_cont(CONT_TYPE,sf_ibs_cn2ucn(jsh,basis),basis)
391 integer basis, mytype, ucont local
454 integer basis, mytype, ucont, ngen local
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dcando_sp.F51 integer basis local
64 basis = basisin + BASIS_HANDLE_OFFSET
66 i_ucont = (sf_ibs_cn2ucn(ish,basis))
68 j_ucont = (sf_ibs_cn2ucn(jsh,basis))
145 integer basis, mytype, ucont local
296 integer mytype, basis local
334 mytype = infbs_cont(CONT_TYPE,sf_ibs_cn2ucn(ish,basis),basis)
339 mytype = infbs_cont(CONT_TYPE,sf_ibs_cn2ucn(jsh,basis),basis)
391 integer basis, mytype, ucont local
454 integer basis, mytype, ucont, ngen local
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/
H A Dtest_lattice_region.cpp64 ASSERT_EQ(lattice->basis, nullptr); in TEST_F()
104 ASSERT_NE(lattice->basis, nullptr); in TEST_F()
114 ASSERT_EQ(lattice->basis[0][0], 0.0); in TEST_F()
115 ASSERT_EQ(lattice->basis[0][1], 0.0); in TEST_F()
116 ASSERT_EQ(lattice->basis[0][2], 0.0); in TEST_F()
161 ASSERT_EQ(lattice->basis[0][0], 0.0); in TEST_F()
162 ASSERT_EQ(lattice->basis[0][1], 0.0); in TEST_F()
163 ASSERT_EQ(lattice->basis[0][2], 0.0); in TEST_F()
164 ASSERT_EQ(lattice->basis[1][0], 0.5); in TEST_F()
165 ASSERT_EQ(lattice->basis[1][1], 0.5); in TEST_F()
[all …]
/dports/science/octopus/octopus-10.5/src/basis_set/
H A Dloewdin_inc.F9035 SAFE_ALLOCATE(overlap(1:basis%size,1:basis%size))
36 SAFE_ALLOCATE(overlap2(1:basis%size,1:basis%size))
53 do is = 1, basis%size
55 overlap2(is, 1:basis%size) = eigenval(is) * overlap2(is, 1:basis%size)
61 do ind = 1, basis%size
119 overlap(1:basis%size, 1:basis%size) = R_TOTYPE(M_ZERO)
121 do ind = 1, basis%size
145 do ind = 1, basis%size
165 SAFE_ALLOCATE(overlap(1:basis%size,1:basis%size))
198 do is = 1, basis%size
[all …]
/dports/lang/polyml/polyml-5.8.2/basis/
H A Dbuild.sml23 val () = Bootstrap.use "basis/General.sml";
26 val () = Bootstrap.use "basis/Option.sml";
28 val () = Bootstrap.use "basis/List.sml";
41 val () = Bootstrap.use "basis/Int.sml";
55 val () = Bootstrap.use "basis/Bool.sml";
75 val () = Bootstrap.use "basis/Byte.sml";
81 val () = Bootstrap.use "basis/MATH.sml";
82 val () = Bootstrap.use "basis/MATH.sml";
98 val () = Bootstrap.use "basis/IO.sml";
99 val () = Bootstrap.use "basis/OS.sml";
[all …]
/dports/devel/brz/breezy-3.2.0/breezy/tests/per_workingtree/
H A Dtest_eol_conversion.py77 basis = t.basis_tree()
78 basis.lock_read()
79 self.addCleanup(basis.unlock)
80 return t, basis
112 with basis.get_file('file1') as f:
192 wt, basis = self.prepare_tree(_sample_text)
193 self.assertContent(wt, basis, _sample_text,
198 self.assertContent(wt, basis, _sample_text,
217 wt, basis = self.prepare_tree(_sample_text,
223 wt, basis = self.prepare_tree(_sample_text,
[all …]

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