Searched defs:qs_calculate_inverse_jacobian (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_scf.F | 1149 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian', & argument
1153 INTEGER :: counter, handle, i, ispin, iter_count, &
1154 iwork, j, max_scf, nspins, nsteps, &
1155 nvar, nwork, output_unit, pwork, twork
1156 LOGICAL :: converged, explicit_jacobian, &
1157 should_build, should_stop, &
1159 REAL(KIND=dp) :: inv_error, step_size
1160 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1163 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1165 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_scf.F | 1183 CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_calculate_inverse_jacobian', & argument
1187 INTEGER :: counter, handle, i, ispin, iter_count, &
1188 iwork, j, max_scf, nspins, nsteps, &
1189 nvar, nwork, output_unit, pwork, twork
1190 LOGICAL :: converged, explicit_jacobian, &
1191 should_build, should_stop, &
1193 REAL(KIND=dp) :: inv_error, step_size
1194 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeff, dh, step_multiplier
1197 REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient, inv_jacobian
1199 TYPE(cp_logger_type), POINTER :: logger, tmp_logger
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