/dports/math/gap/gap-4.11.0/pkg/cryst/grp/ |
H A D | spacegrp.grp | 23 ,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 …]
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/dports/science/xtb/xtb-6.4.1/src/xtb/ |
H A D | basisset.f90 | 49 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/symm/test/ |
H A D | test_basis.py | 45 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 …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | properties.cpp | 61 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 …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | properties.cpp | 61 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
H A D | basis.doc | 71 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 …]
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H A D | basis.F | 210 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 …]
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H A D | testbasis.F | 70 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 …]
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H A D | basisP.F | 29 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 …]
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H A D | bas_ibs.fh | 24 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 …]
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H A D | bas_ibs_dec.fh | 21 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
H A D | basis.doc | 71 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 …]
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H A D | basis.F | 210 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 …]
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H A D | testbasis.F | 70 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 …]
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H A D | basisP.F | 29 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 …]
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H A D | bas_ibs.fh | 24 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 …]
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H A D | bas_ibs_dec.fh | 21 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 …]
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/dports/devel/py-qutip/qutip-4.6.2/qutip/tests/ |
H A D | test_measurement.py | 77 (-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 …]
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/dports/graphics/fracplanet/fracplanet-0.5.1/ |
H A D | matrix33.h | 36 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | cando_sp.F | 51 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | cando_sp.F | 51 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 …]
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/ |
H A D | test_lattice_region.cpp | 64 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 …]
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/dports/science/octopus/octopus-10.5/src/basis_set/ |
H A D | loewdin_inc.F90 | 35 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 …]
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/dports/lang/polyml/polyml-5.8.2/basis/ |
H A D | build.sml | 23 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 …]
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/dports/devel/brz/breezy-3.2.0/breezy/tests/per_workingtree/ |
H A D | test_eol_conversion.py | 77 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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