Searched defs:build_se_core_matrix (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | se_core_matrix.F | 83 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_se_core_matrix', & argument
86 INTEGER :: after, atom_a, atom_b, handle, i, iatom, icol, icor, ikind, inode, irow, itype, &
87 iw, j, jatom, jkind, natom, natorb_a, nkind, nr_a, nra, nrb
90 LOGICAL :: defined, found, omit_headers, use_virial
92 REAL(KIND=dp) :: delta, dr, econst, eheat, eisol, kh, &
93 udd, uff, upp, uss, ZPa, ZPb, ZSa, ZSb
94 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ZPt, ZSt
95 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: hmt, umt
96 REAL(KIND=dp), DIMENSION(16) :: ha, hb, ua
99 … REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsmat, h_block, h_blocka, pabmat, pamat, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | se_core_matrix.F | 83 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_se_core_matrix', & argument
86 INTEGER :: after, atom_a, atom_b, handle, i, iatom, icol, icor, ikind, inode, irow, itype, &
87 iw, j, jatom, jkind, natom, natorb_a, nkind, nr_a, nra, nrb
90 LOGICAL :: defined, found, omit_headers, use_virial
92 REAL(KIND=dp) :: delta, dr, econst, eheat, eisol, kh, &
93 udd, uff, upp, uss, ZPa, ZPb, ZSa, ZSb
94 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ZPt, ZSt
95 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: hmt, umt
96 REAL(KIND=dp), DIMENSION(16) :: ha, hb, ua
99 … REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsmat, h_block, h_blocka, pabmat, pamat, &
[all …]
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