| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | dft_plus_u.F | 208 CHARACTER(LEN=*), PARAMETER :: routineN = 'lowdin', routineP = moduleN//':'//routineN argument
213 INTEGER :: atom_a, handle, i, i0, iatom, ikind, iorb, isb, iset, isgf, ishell, ispin, j, &
214 jsb, jset, jsgf, jshell, lu, m, max_scf, n, natom, natom_of_kind, nkind, norb, nsb, &
215 nsbsize, nset, nsgf, nsgf_kind, nspin
218 INTEGER, DIMENSION(:), POINTER :: atom_list, nshell, orbitals
219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf
225 … REAL(KIND=dp) :: eps_scf, eps_u_ramping, fspin, occ, trq, &
226 trq2, u_minus_j, u_minus_j_target, &
229 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: q_eigvec, q_matrix, q_work
234 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2
[all …]
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| H A D | mixed_cdft_types.F | 40 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lowdin, nonortho, & component
490 SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, & argument
493 REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | dft_plus_u.F | 208 CHARACTER(LEN=*), PARAMETER :: routineN = 'lowdin', routineP = moduleN//':'//routineN argument
213 INTEGER :: atom_a, handle, i, i0, iatom, ikind, iorb, isb, iset, isgf, ishell, ispin, j, &
214 jsb, jset, jsgf, jshell, lu, m, max_scf, n, natom, natom_of_kind, nkind, norb, nsb, &
215 nsbsize, nset, nsgf, nsgf_kind, nspin
218 INTEGER, DIMENSION(:), POINTER :: atom_list, nshell, orbitals
219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf
225 … REAL(KIND=dp) :: eps_scf, eps_u_ramping, fspin, occ, trq, &
226 trq2, u_minus_j, u_minus_j_target, &
229 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: q_eigvec, q_matrix, q_work
234 TYPE(cp_fm_type), POINTER :: fm_s_half, fm_work1, fm_work2
[all …]
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| H A D | mixed_cdft_types.F | 40 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lowdin, nonortho, & component
490 SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, & argument
493 REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho local
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/ |
| H A D | nlocal.py | 30 def lowdin(s): function
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| H A D | ulocal.py | 29 def lowdin(s): function
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| H A D | pmloc.py | 36 def lowdin(s): function
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | esp2multipole.cc | 113 Lowdin lowdin; in Extractingcharges() local
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| /dports/science/bagel/bagel-1.2.2/src/util/math/ |
| H A D | jacobi.h | 97 …orb, std::shared_ptr<Matrix> S, std::vector<std::pair<int, int>> atom_bounds, const bool lowdin) : in JacobiPM()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/ |
| H A D | orth.py | 32 def lowdin(s): function
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| /dports/science/bagel/bagel-1.2.2/test/ |
| H A D | watertrimer_sto3g_pml_region.json | 31 "lowdin" : true boolean
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| H A D | benzene_sto3g_pml.json | 34 "lowdin" : false boolean
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | tools.py | 171 def lowdin(U, S=None): function
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| /dports/science/py-ase/ase-3.22.0/ase/dft/ |
| H A D | wannier.py | 28 def lowdin(U, S=None): function
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | IonicMinimizer.cpp | 223 …{ matrix lowdin = invsqrt(psiDagOpsi) * psiDagOC; //Lowdin coefficients (note symmetric orthonorma… in step() local
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | SlaterDet.cpp | 674 void SlaterDet::lowdin(void) in lowdin() function in SlaterDet
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