| /dports/science/tinker/tinker/source/ |
| H A D | orbital.f | 20 subroutine orbital subroutine
30 integer i,j,k,m,ii local
31 integer mi,mj,mk
32 integer iorb,jorb,korb
33 integer nlist,next
34 integer, allocatable :: list(:)
35 character*20 keyword
36 character*240 record
37 character*240 string
83 10 continue
[all …]
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| /dports/science/siesta/siesta-4.1.5/Util/COOP/ |
| H A D | subs.f90 | 66 subroutine orbital (txt, ia, c, n, l, k) subroutine
68 character(len=*), intent(in) :: txt
69 character(len=*), intent(out) :: c
70 integer, intent(out) :: ia, n, l, k local
72 character(len=len(txt)) :: atx, ntx
73 integer :: i_, i0, lng, il
75 logical :: non_nl_string
76 integer :: stat, nprin
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | DMRGfock.cpp | 104 for ( int orbital = 0; orbital < L; orbital++ ){ in symm_4rdm_helper() local
187 for ( int orbital = 0; orbital < L; orbital++ ){ in symm_4rdm_helper() local
235 for ( int orbital = dmrg_orb1; orbital <= dmrg_orb2; orbital++ ){ in solve_fock() local
255 for ( int orbital = dmrg_orb1; orbital < dmrg_orb2 - 1; orbital++ ){ in solve_fock() local
328 for ( int orbital = dmrg_orb1; orbital <= dmrg_orb2; orbital++ ){ delete old_mps[ orbital ]; } in solve_fock() local
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| H A D | FCI.cpp | 1793 …if ( orbj < orbl ){ for (int orbital = orbj+1; orbital < orbl; orbital++){ if ( bits_ket_up[ orbit… in GetMatrixElement() local
1794 …if ( orbl < orbj ){ for (int orbital = orbl+1; orbital < orbj; orbital++){ if ( bits_ket_up[ orbit… in GetMatrixElement() local
1809 …if ( orbj < orbl ){ for (int orbital = orbj+1; orbital < orbl; orbital++){ if ( bits_ket_down[ orb… in GetMatrixElement() local
1810 …if ( orbl < orbj ){ for (int orbital = orbl+1; orbital < orbj; orbital++){ if ( bits_ket_down[ orb… in GetMatrixElement() local
1825 …for (int orbital = orbk+1; orbital < orbl; orbital++){ if ( bits_ket_up[ orbital ] ){ phase *= -1;… in GetMatrixElement() local
1826 …for (int orbital = orbi+1; orbital < orbj; orbital++){ if ( bits_bra_up[ orbital ] ){ phase *= -1;… in GetMatrixElement() local
1841 …for (int orbital = orbk+1; orbital < orbl; orbital++){ if ( bits_ket_down[ orbital ] ){ phase *= -… in GetMatrixElement() local
1856 …if ( orbi < orbk ){ for (int orbital = orbi+1; orbital < orbk; orbital++){ if ( bits_ket_up [ orb… in GetMatrixElement() local
1857 …if ( orbk < orbi ){ for (int orbital = orbk+1; orbital < orbi; orbital++){ if ( bits_ket_up [ orb… in GetMatrixElement() local
1858 …if ( orbj < orbl ){ for (int orbital = orbj+1; orbital < orbl; orbital++){ if ( bits_ket_down[ orb… in GetMatrixElement() local
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
| H A D | cdft.py | 37 def cdft(mf,cell,offset,orbital,basis=None): argument
142 orbital =4 variable
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
| H A D | lr_exx_kernel.f90 | 259 SUBROUTINE lr_exx_revc0_init(orbital, ik) argument
279 COMPLEX(DP), INTENT(IN) :: orbital(:,:,:) local
600 SUBROUTINE lr_exx_kernel_int ( orbital, ibnd, nbnd, ikk ) argument
632 COMPLEX(DP), INTENT(in) :: orbital(:,:) local
821 COMPLEX(DP), INTENT(IN) :: orbital(:,:) local
1351 SUBROUTINE invfft_orbital_custom_gamma(orbital, ibnd, nbnd, npwt, dfftt) argument
1358 COMPLEX(DP), INTENT(IN) :: orbital(:,:) local
1384 SUBROUTINE fwfft_orbital_custom_gamma(orbital, ibnd, nbnd, npwt, dfftt) argument
1391 COMPLEX(DP), INTENT(INOUT) :: orbital(:,:) local
1422 SUBROUTINE invfft_orbital_ibnd2_gamma(orbital, psitemp, ibnd2, npwt, dfftt) argument
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/ci/ras/ |
| H A D | apply_operator.h | 39 bool test_and_set(std::bitset<nbit__>& bit, const bool action, const int orbital) { in test_and_set()
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| H A D | civector.cc | 62 shared_ptr<RASCivector<DataType>> RASCivector<DataType>::apply(const int orbital, const bool action… in apply() argument
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| /dports/science/bagel/bagel-1.2.2/src/asd/ |
| H A D | Makefile.am | 1 SUBDIRS = dmrg dimer multisite orbital subdir
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/mrpt/ |
| H A D | 41-for_state_average.py | 33 orbital = mc.mo_coeff variable
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| /dports/devel/py-qutip/qutip-4.6.2/qutip/ |
| H A D | orbital.py | 40 def orbital(theta, phi, *args): function
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
| H A D | orbital.cc | 54 Orbital::Orbital(const Ref<OneBodyWavefunction>& wfn, int orbital): in Orbital()
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| H A D | natorbval.cc | 51 double Wavefunction::orbital(const SCVector3& r, in orbital() function in Wavefunction
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| /dports/math/py-gau2grid/gau2grid-2.0.7/gau2grid/ |
| H A D | c_wrapper.py | 45 def _build_collocation_ctype(nout, orbital=False): argument
290 def orbital(orbs, function
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| /dports/math/gau2grid/gau2grid-2.0.7/gau2grid/ |
| H A D | c_wrapper.py | 45 def _build_collocation_ctype(nout, orbital=False): argument
290 def orbital(orbs, function
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/openmx/ |
| H A D | dos.py | 41 orbital='', spin_polarization=False): argument
138 atom_index=1, orbital='', spin='', argument
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| /dports/science/bagel/bagel-1.2.2/src/ci/fci/ |
| H A D | dvector_base.h | 117 …std::shared_ptr<Dvector_base<CiType>> apply(const int orbital, const bool action, const bool spin)… in apply()
130 …void apply_and_fill(std::shared_ptr<const Dvector_base<CiType>> source_dvec, const int orbital, co… in apply_and_fill()
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| H A D | civec.cc | 185 shared_ptr<Civector<DataType>> Civector<DataType>::apply(const int orbital, const bool action, cons… in apply() argument
281 void CASDvec::apply_and_fill(shared_ptr<const CASDvec> source_dvec, const int orbital, const bool a… in apply_and_fill()
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| /dports/science/siesta/siesta-4.1.5/Util/PyAtom/ |
| H A D | atom.py | 20 class orbital(rfunc): class
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | chgcar.py | 99 def orbital(cell, outfile, coeff, nx=60, ny=60, nz=60, resolution=RESOLUTION): function
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| H A D | cubegen.py | 108 def orbital(mol, outfile, coeff, nx=80, ny=80, nz=80, resolution=RESOLUTION, function
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| /dports/science/cdk/cdk-cdk-2.3/tool/hash/src/main/java/org/openscience/cdk/hash/ |
| H A D | HashGeneratorMaker.java | 151 public HashGeneratorMaker orbital() { in orbital() method in HashGeneratorMaker
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| /dports/science/gchemutils/gnome-chemistry-utils-0.14.16/plugins/paint/atoms/ |
| H A D | orbitaltool.cc | 175 gcpOrbital *orbital = new gcpOrbital (atom, m_Type); in OnRelease() local
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| /dports/science/openbabel/openbabel-3.1.1/src/charges/ |
| H A D | eqeq.cpp | 225 double R_ij, a_ij, h_2, orbital = 0.0, alpha = 0.0, beta = 0.0; in GetPeriodicEwaldJij() local
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | OrbitalImages.h | 216 std::vector<ValueType> orbital; variable
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