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Searched defs:mulliken_charges (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddft_plus_u.F1513 CHARACTER(LEN=*), PARAMETER :: routineN = 'mulliken_charges', & argument
1519 INTEGER :: atom_a, blk, handle, i, iatom, ikind, isb, iset, isgf, ishell, ispin, jatom, &
1520 jsgf, lu, m, natom, natom_of_kind, nkind, nsb, nset, nsgf, nspin, sgf
1522 INTEGER, DIMENSION(:), POINTER :: atom_list, nshell
1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf
1524 LOGICAL :: dft_plus_u_atom, found, just_energy
1525 REAL(KIND=dp) :: eps_u_ramping, fspin, q, u_minus_j, &
1526 u_minus_j_target, u_ramping, v local
1527 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dEdq, trps
1529 REAL(KIND=dp), DIMENSION(:, :), POINTER :: h_block, p_block, s_block, w_block
[all …]
H A Dmulliken.F34 INTERFACE mulliken_charges interface
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddft_plus_u.F1513 CHARACTER(LEN=*), PARAMETER :: routineN = 'mulliken_charges', & argument
1519 INTEGER :: atom_a, blk, handle, i, iatom, ikind, isb, iset, isgf, ishell, ispin, jatom, &
1520 jsgf, lu, m, natom, natom_of_kind, nkind, nsb, nset, nsgf, nspin, sgf
1522 INTEGER, DIMENSION(:), POINTER :: atom_list, nshell
1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf
1524 LOGICAL :: dft_plus_u_atom, found, just_energy
1525 REAL(KIND=dp) :: eps_u_ramping, fspin, q, u_minus_j, &
1526 u_minus_j_target, u_ramping, v local
1527 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: dEdq, trps
1529 REAL(KIND=dp), DIMENSION(:, :), POINTER :: h_block, p_block, s_block, w_block
[all …]
H A Dmulliken.F34 INTERFACE mulliken_charges interface
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dgaussianplugin.h118 double *mulliken_charges; /* per-atom Mulliken charges */ member
214 double *mulliken_charges; member
H A Dqmplugin.h139 double *mulliken_charges; /* per-atom Mulliken charges */ member
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dproperties.cpp190 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P) { in mulliken_charges() function
219 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb) { in mulliken_charges() function
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dproperties.cpp190 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P) { in mulliken_charges() function
219 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb) { in mulliken_charges() function