mc_types::mc_simpar_type Struct Reference

Collaboration diagram for mc_types::mc_simpar_type:

List of all members.

Private Attributes
INTEGER, dimension(:), pointer	avbmc_atom
INTEGER	nstep
INTEGER	iupvolume
INTEGER	iuptrans
INTEGER	nvirial
INTEGER	nbox
INTEGER	nmoves
INTEGER	nswapmoves
INTEGER	rm
INTEGER	cl
INTEGER	diff
INTEGER	nstart
INTEGER	source
INTEGER	group
INTEGER	iprint
LOGICAL	ldiscrete
LOGICAL	lbias
LOGICAL	ionode
LOGICAL	lrestart
LOGICAL	lstop
LOGICAL	lhmc
CHARACTER(LEN=20)	ensemble
CHARACTER(LEN=default_path_length)	restart_file_name
CHARACTER(LEN=default_path_length)	molecules_file
CHARACTER(LEN=default_path_length)	moves_file
CHARACTER(LEN=default_path_length)	coords_file
CHARACTER(LEN=default_path_length)	energy_file
CHARACTER(LEN=default_path_length)	displacement_file
CHARACTER(LEN=default_path_length)	cell_file
CHARACTER(LEN=default_path_length)	dat_file
CHARACTER(LEN=default_path_length)	data_file
CHARACTER(LEN=default_path_length)	box2_file
CHARACTER(LEN=200)	fft_lib
CHARACTER(LEN=50)	PROGRAM
REAL(dp), dimension(:), pointer	pmtraion_mol
REAL(dp), dimension(:), pointer	pmtrans_mol
REAL(dp), dimension(:), pointer	pmrot_mol
REAL(dp), dimension(:), pointer	pmswap_mol
REAL(dp), dimension(:), pointer	pbias
REAL(dp), dimension(:), pointer	pmavbmc_mol
REAL(dp)	discrete_step
REAL(dp)	rmvolume
REAL(dp), dimension(:), pointer	rmbond
REAL(dp), dimension(:), pointer	rmangle
REAL(dp), dimension(:), pointer	rmdihedral
REAL(dp), dimension(:), pointer	rmrot
REAL(dp), dimension(:), pointer	rmtrans
REAL(dp), dimension(:), pointer	eta
REAL(dp)	temperature
REAL(dp)	pressure
REAL(dp)	pmavbmc
REAL(dp)	pmswap
REAL(dp)	pmvolume
REAL(dp)	pmvol_box
REAL(dp)	pmhmc
REAL(dp)	pmhmc_box
REAL(dp)	pmtraion
REAL(dp)	pmtrans
REAL(dp)	BETA
REAL(dp)	rcut
REAL(dp), dimension(:), pointer	avbmc_rmin
REAL(dp), dimension(:), pointer	avbmc_rmax
REAL(dp), dimension(:), pointer	virial_temps
TYPE(mc_input_file_type), pointer	mc_input_file
TYPE(mc_input_file_type), pointer	mc_bias_file
TYPE(section_vals_type), pointer	input_file
TYPE(mc_molecule_info_type), pointer	mc_molecule_info
REAL(dp)	exp_min_val
REAL(dp)	exp_max_val
REAL(dp)	min_val
REAL(dp)	max_val
INTEGER	rand2skip

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Detailed Description

Definition at line 84 of file mc_types.f90.

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Member Data Documentation

INTEGER,dimension(:),pointer mc_types::mc_simpar_type::avbmc_atom [private]

Definition at line 87 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::avbmc_rmax [private]

Definition at line 137 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::avbmc_rmin [private]

Definition at line 137 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::BETA [private]

Definition at line 135 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::box2_file [private]

Definition at line 118 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::cell_file [private]

Definition at line 115 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::cl [private]

Definition at line 96 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::coords_file [private]

Definition at line 112 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::dat_file [private]

Definition at line 116 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::data_file [private]

Definition at line 117 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::diff [private]

Definition at line 97 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::discrete_step [private]

Definition at line 123 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::displacement_file [private]

Definition at line 114 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::energy_file [private]

Definition at line 113 of file mc_types.f90.

CHARACTER ( LEN = 20 ) mc_types::mc_simpar_type::ensemble [private]

Definition at line 108 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::eta [private]

Definition at line 126 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::exp_max_val [private]

Definition at line 143 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::exp_min_val [private]

Definition at line 143 of file mc_types.f90.

CHARACTER ( LEN = 200 ) mc_types::mc_simpar_type::fft_lib [private]

Definition at line 119 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::group [private]

Definition at line 100 of file mc_types.f90.

TYPE(section_vals_type),pointer mc_types::mc_simpar_type::input_file [private]

Definition at line 141 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::ionode [private]

Definition at line 104 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::iprint [private]

Definition at line 101 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::iuptrans [private]

Definition at line 90 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::iupvolume [private]

Definition at line 89 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::lbias [private]

Definition at line 103 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::ldiscrete [private]

Definition at line 102 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::lhmc [private]

Definition at line 107 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::lrestart [private]

Definition at line 105 of file mc_types.f90.

LOGICAL mc_types::mc_simpar_type::lstop [private]

Definition at line 106 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::max_val [private]

Definition at line 143 of file mc_types.f90.

TYPE(mc_input_file_type),pointer mc_types::mc_simpar_type::mc_bias_file [private]

Definition at line 139 of file mc_types.f90.

TYPE(mc_input_file_type),pointer mc_types::mc_simpar_type::mc_input_file [private]

Definition at line 139 of file mc_types.f90.

TYPE(mc_molecule_info_type),pointer mc_types::mc_simpar_type::mc_molecule_info [private]

Definition at line 142 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::min_val [private]

Definition at line 143 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::molecules_file [private]

Definition at line 110 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::moves_file [private]

Definition at line 111 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nbox [private]

Definition at line 92 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nmoves [private]

Definition at line 93 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nstart [private]

Definition at line 98 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nstep [private]

Definition at line 88 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nswapmoves [private]

Definition at line 94 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::nvirial [private]

Definition at line 91 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pbias [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmavbmc [private]

Definition at line 129 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pmavbmc_mol [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmhmc [private]

Definition at line 132 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmhmc_box [private]

Definition at line 132 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pmrot_mol [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmswap [private]

Definition at line 130 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pmswap_mol [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmtraion [private]

Definition at line 133 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pmtraion_mol [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmtrans [private]

Definition at line 134 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::pmtrans_mol [private]

Definition at line 121 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmvol_box [private]

Definition at line 131 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pmvolume [private]

Definition at line 131 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::pressure [private]

Definition at line 128 of file mc_types.f90.

CHARACTER ( LEN = 50 ) mc_types::mc_simpar_type::PROGRAM [private]

Definition at line 120 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::rand2skip [private]

Definition at line 144 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::rcut [private]

Definition at line 136 of file mc_types.f90.

CHARACTER ( LEN = default_path_length ) mc_types::mc_simpar_type::restart_file_name [private]

Definition at line 109 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::rm [private]

Definition at line 95 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::rmangle [private]

Definition at line 125 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::rmbond [private]

Definition at line 125 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::rmdihedral [private]

Definition at line 125 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::rmrot [private]

Definition at line 125 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::rmtrans [private]

Definition at line 125 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::rmvolume [private]

Definition at line 124 of file mc_types.f90.

INTEGER mc_types::mc_simpar_type::source [private]

Definition at line 99 of file mc_types.f90.

REAL ( dp ) mc_types::mc_simpar_type::temperature [private]

Definition at line 127 of file mc_types.f90.

REAL ( dp ),dimension(:),pointer mc_types::mc_simpar_type::virial_temps [private]

Definition at line 138 of file mc_types.f90.

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The documentation for this struct was generated from the following file:

• mc_types.f90