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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 Interfaces for MULTIPOLES debug routines 00008 !> \author Teodoro Laino [tlaino] - University of Zurich - 05.2008 00009 !> \date 05.2008 00010 ! ***************************************************************************** 00011 INTERFACE 00012 SUBROUTINE debug_ewald_multipoles(ewald_env, ewald_pw, nonbond_env, cell, & 00013 particle_set, local_particles, iw, debug_r_space, error ) 00014 USE cell_types, ONLY: cell_type 00015 USE distribution_1d_types, ONLY: distribution_1d_type 00016 USE ewald_environment_types, ONLY: ewald_environment_type 00017 USE ewald_pw_types, ONLY: ewald_pw_type 00018 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type 00019 USE particle_types, ONLY: particle_type 00020 #include "cp_common_uses.h" 00021 TYPE(ewald_environment_type), POINTER :: ewald_env 00022 TYPE(ewald_pw_type), POINTER :: ewald_pw 00023 TYPE(fist_nonbond_env_type), POINTER :: nonbond_env 00024 TYPE(cell_type), POINTER :: cell 00025 TYPE(particle_type), DIMENSION(:), & 00026 POINTER :: particle_set 00027 TYPE(distribution_1d_type), POINTER :: local_particles 00028 INTEGER, INTENT(IN) :: iw 00029 LOGICAL, INTENT(IN) :: debug_r_space 00030 TYPE(cp_error_type), INTENT(inout) :: error 00031 00032 END SUBROUTINE debug_ewald_multipoles 00033 END INTERFACE 00034 00035 INTERFACE 00036 SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell,& 00037 particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw,& 00038 atomic_kind_set, force_env_section, error) 00039 USE atomic_kind_types, ONLY: atomic_kind_type 00040 USE cell_types, ONLY: cell_type 00041 USE distribution_1d_types, ONLY: distribution_1d_type 00042 USE ewald_environment_types, ONLY: ewald_environment_type 00043 USE ewald_pw_types, ONLY: ewald_pw_type 00044 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type 00045 USE input_section_types, ONLY: section_vals_type 00046 USE kinds, ONLY: dp 00047 USE particle_types, ONLY: particle_type 00048 #include "cp_common_uses.h" 00049 TYPE(ewald_environment_type), POINTER :: ewald_env 00050 TYPE(ewald_pw_type), POINTER :: ewald_pw 00051 TYPE(fist_nonbond_env_type), POINTER :: nonbond_env 00052 TYPE(cell_type), POINTER :: cell 00053 TYPE(particle_type), POINTER :: particle_set(:) 00054 TYPE(distribution_1d_type), POINTER :: local_particles 00055 REAL(KIND=dp), DIMENSION(:), & 00056 POINTER, OPTIONAL :: radii, charges 00057 REAL(KIND=dp), DIMENSION(:, :), & 00058 POINTER, OPTIONAL :: dipoles 00059 REAL(KIND=dp), DIMENSION(:, :, :), & 00060 POINTER, OPTIONAL :: quadrupoles 00061 LOGICAL, DIMENSION(3), INTENT(IN) :: task 00062 INTEGER, INTENT(IN) :: iw 00063 TYPE(atomic_kind_type), POINTER :: atomic_kind_set( : ) 00064 TYPE(section_vals_type), POINTER :: force_env_section 00065 TYPE(cp_error_type), INTENT(inout) :: error 00066 00067 END SUBROUTINE debug_ewald_multipoles_fields 00068 END INTERFACE 00069 00070 INTERFACE 00071 SUBROUTINE debug_ewald_multipoles_fields2(ewald_env, ewald_pw, nonbond_env, cell,& 00072 particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw,& 00073 error) 00074 USE cell_types, ONLY: cell_type 00075 USE distribution_1d_types, ONLY: distribution_1d_type 00076 USE ewald_environment_types, ONLY: ewald_environment_type 00077 USE ewald_pw_types, ONLY: ewald_pw_type 00078 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type 00079 USE kinds, ONLY: dp 00080 USE particle_types, ONLY: particle_type 00081 #include "cp_common_uses.h" 00082 TYPE(ewald_environment_type), POINTER :: ewald_env 00083 TYPE(ewald_pw_type), POINTER :: ewald_pw 00084 TYPE(fist_nonbond_env_type), POINTER :: nonbond_env 00085 TYPE(cell_type), POINTER :: cell 00086 TYPE(particle_type), POINTER :: particle_set(:) 00087 TYPE(distribution_1d_type), POINTER :: local_particles 00088 REAL(KIND=dp), DIMENSION(:), & 00089 POINTER, OPTIONAL :: radii, charges 00090 REAL(KIND=dp), DIMENSION(:, :), & 00091 POINTER, OPTIONAL :: dipoles 00092 REAL(KIND=dp), DIMENSION(:, :, :), & 00093 POINTER, OPTIONAL :: quadrupoles 00094 LOGICAL, DIMENSION(3), INTENT(IN) :: task 00095 INTEGER, INTENT(IN) :: iw 00096 TYPE(cp_error_type), INTENT(inout) :: error 00097 00098 END SUBROUTINE debug_ewald_multipoles_fields2 00099 END INTERFACE
1.7.3