Searched defs:build_xtb_ks_matrix (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xtb_matrices.F | 956 CHARACTER(len=*), PARAMETER :: routineN = 'build_xtb_ks_matrix', & argument
957 routineP = moduleN//':'//routineN
959 INTEGER :: atom_a, handle, iatom, ikind, img, &
960 iounit, is, ispin, na, natom, natorb, &
961 nimg, nkind, ns, nsgf, nspins
962 INTEGER, DIMENSION(25) :: lao
965 REAL(KIND=dp) :: achrg, chmax, pc_ener, qmmm_el
967 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges
971 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs, p_matrix
972 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xtb_matrices.F | 952 CHARACTER(len=*), PARAMETER :: routineN = 'build_xtb_ks_matrix', & argument
953 routineP = moduleN//':'//routineN
955 INTEGER :: atom_a, handle, iatom, ikind, img, &
956 iounit, is, ispin, na, natom, natorb, &
957 nimg, nkind, ns, nsgf, nspins
958 INTEGER, DIMENSION(25) :: lao
961 REAL(KIND=dp) :: achrg, chmax, pc_ener, qmmm_el
963 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges
967 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p1, mo_derivs, p_matrix
968 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, matrix_h, matrix_p, matrix_s
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