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Searched defs:purify_mcweeny (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dadmm_dm_methods.F362 SUBROUTINE purify_mcweeny(ks_env) subroutine
365 CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mcweeny', routineP = moduleN//':'//routineN argument
367 INTEGER :: handle, ispin, istep, nspins, unit_nr
368 REAL(KIND=dp) :: frob_norm
369 TYPE(admm_dm_type), POINTER :: admm_dm
370 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux
371 TYPE(dbcsr_type) :: matrix_ps, matrix_psp, matrix_test
372 TYPE(dbcsr_type), POINTER :: matrix_p, matrix_s
373 TYPE(dft_control_type), POINTER :: dft_control
374 TYPE(mcweeny_history_type), POINTER :: history, new_hist_entry
[all …]
H A Diterate_matrix.F44 INTERFACE purify_mcweeny interface
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dadmm_dm_methods.F357 SUBROUTINE purify_mcweeny(ks_env) subroutine
360 CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mcweeny', routineP = moduleN//':'//routineN argument
362 INTEGER :: handle, ispin, istep, nspins, unit_nr
363 REAL(KIND=dp) :: frob_norm
364 TYPE(admm_dm_type), POINTER :: admm_dm
365 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux
366 TYPE(dbcsr_type) :: matrix_ps, matrix_psp, matrix_test
367 TYPE(dbcsr_type), POINTER :: matrix_p, matrix_s
368 TYPE(dft_control_type), POINTER :: dft_control
369 TYPE(mcweeny_history_type), POINTER :: history, new_hist_entry
[all …]
H A Diterate_matrix.F39 INTERFACE purify_mcweeny interface