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CP2K 2.4 (Revision 12889)
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00001 !-----------------------------------------------------------------------------! 00002 ! CP2K: A general program to perform molecular dynamics simulations ! 00003 ! Copyright (C) 2000 - 2012 CP2K developers group ! 00004 !-----------------------------------------------------------------------------! 00005 00006 ! ***************************************************************************** 00007 !> \brief evaluete the potential energy and its gradients using an array 00008 !> with same dimension as the particle_set 00009 !> \param gopt_env the geometry optimization environment 00010 !> \param x the position where the function should be evaluated 00011 !> \param f the function value 00012 !> \param gradient the value of its gradient 00013 !> \param error variable to control error logging, stopping,... 00014 !> see module cp_error_handling 00015 !> \par History 00016 !> none 00017 !> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008 00018 ! ***************************************************************************** 00019 INTERFACE 00020 00021 RECURSIVE SUBROUTINE cp_eval_at(gopt_env,x,f,gradient,master,& 00022 final_evaluation,para_env,error) 00023 00024 USE cp_para_types, ONLY: cp_para_env_type 00025 USE gopt_f_types, ONLY: gopt_f_type 00026 USE kinds, ONLY: dp 00027 #include "cp_common_uses.h" 00028 TYPE(gopt_f_type), POINTER :: gopt_env 00029 REAL(KIND=dp), DIMENSION(:), POINTER :: x 00030 REAL(KIND=dp), INTENT(out), OPTIONAL :: f 00031 REAL(KIND=dp), DIMENSION(:), OPTIONAL, & 00032 POINTER :: gradient 00033 INTEGER, INTENT(IN) :: master 00034 LOGICAL, INTENT(IN), OPTIONAL :: final_evaluation 00035 TYPE(cp_para_env_type), POINTER :: para_env 00036 TYPE(cp_error_type), INTENT(INOUT) :: error 00037 00038 END SUBROUTINE cp_eval_at 00039 00040 END INTERFACE
1.7.3