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Data Fields
mc_types::mc_simpar_type Type Reference

Data Fields

integer nstep = 0
 
integer iupvolume = 0
 
integer iuptrans = 0
 
integer iupcltrans = 0
 
integer nvirial = 0
 
integer nbox = 0
 
integer nmoves = 0
 
integer nswapmoves = 0
 
integer rm = 0
 
integer cl = 0
 
integer diff = 0
 
integer nstart = 0
 
integer source = 0
 
type(mp_comm_type) group = mp_comm_type()
 
integer iprint = 0
 
logical ldiscrete = .FALSE.
 
logical lbias = .FALSE.
 
logical ionode = .FALSE.
 
logical lrestart = .FALSE.
 
logical lstop = .FALSE.
 
logical lhmc = .FALSE.
 
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 => NULL()
 
real(dp), dimension(:), pointer pmtrans_mol => NULL()
 
real(dp), dimension(:), pointer pmrot_mol => NULL()
 
real(dp), dimension(:), pointer pmswap_mol => NULL()
 
real(dp), dimension(:), pointer pbias => NULL()
 
real(dp), dimension(:), pointer pmavbmc_mol => NULL()
 
real(dp) discrete_step = 0.0_dp
 
real(dp) rmvolume = 0.0_dp
 
real(dp) rmcltrans = 0.0_dp
 
real(dp), dimension(:), pointer rmbond => NULL()
 
real(dp), dimension(:), pointer rmangle => NULL()
 
real(dp), dimension(:), pointer rmdihedral => NULL()
 
real(dp), dimension(:), pointer rmrot => NULL()
 
real(dp), dimension(:), pointer rmtrans => NULL()
 
real(dp), dimension(:), pointer eta => NULL()
 
real(dp) temperature = 0.0_dp
 
real(dp) pressure = 0.0_dp
 
real(dp) rclus = 0.0_dp
 
real(dp) pmavbmc = 0.0_dp
 
real(dp) pmswap = 0.0_dp
 
real(dp) pmvolume = 0.0_dp
 
real(dp) pmvol_box = 0.0_dp
 
real(dp) pmclus_box = 0.0_dp
 
real(dp) pmhmc = 0.0_dp
 
real(dp) pmhmc_box = 0.0_dp
 
real(dp) pmtraion = 0.0_dp
 
real(dp) pmtrans = 0.0_dp
 
real(dp) pmcltrans = 0.0_dp
 
real(dp) beta = 0.0_dp
 
real(dp) rcut = 0.0_dp
 
real(dp), dimension(:), pointer avbmc_rmin => NULL()
 
real(dp), dimension(:), pointer avbmc_rmax => NULL()
 
real(dp), dimension(:), pointer virial_temps => NULL()
 
type(mc_input_file_type), pointer mc_input_file => NULL()
 
type(mc_input_file_type), pointer mc_bias_file => NULL()
 
type(section_vals_type), pointer input_file => NULL()
 
type(mc_molecule_info_type), pointer mc_molecule_info => NULL()
 
real(dp) exp_min_val = 0.0_dp
 
real(dp) exp_max_val = 0.0_dp
 
real(dp) min_val = 0.0_dp
 
real(dp) max_val = 0.0_dp
 
integer rand2skip = 0
 

Detailed Description

Definition at line 81 of file mc_types.F.

Field Documentation

◆ nstep

integer mc_types::mc_simpar_type::nstep = 0

Definition at line 85 of file mc_types.F.

◆ iupvolume

integer mc_types::mc_simpar_type::iupvolume = 0

Definition at line 86 of file mc_types.F.

◆ iuptrans

integer mc_types::mc_simpar_type::iuptrans = 0

Definition at line 87 of file mc_types.F.

◆ iupcltrans

integer mc_types::mc_simpar_type::iupcltrans = 0

Definition at line 88 of file mc_types.F.

◆ nvirial

integer mc_types::mc_simpar_type::nvirial = 0

Definition at line 89 of file mc_types.F.

◆ nbox

integer mc_types::mc_simpar_type::nbox = 0

Definition at line 90 of file mc_types.F.

◆ nmoves

integer mc_types::mc_simpar_type::nmoves = 0

Definition at line 91 of file mc_types.F.

◆ nswapmoves

integer mc_types::mc_simpar_type::nswapmoves = 0

Definition at line 92 of file mc_types.F.

◆ rm

integer mc_types::mc_simpar_type::rm = 0

Definition at line 93 of file mc_types.F.

◆ cl

integer mc_types::mc_simpar_type::cl = 0

Definition at line 94 of file mc_types.F.

◆ diff

integer mc_types::mc_simpar_type::diff = 0

Definition at line 95 of file mc_types.F.

◆ nstart

integer mc_types::mc_simpar_type::nstart = 0

Definition at line 96 of file mc_types.F.

◆ source

integer mc_types::mc_simpar_type::source = 0

Definition at line 97 of file mc_types.F.

◆ group

type(mp_comm_type) mc_types::mc_simpar_type::group = mp_comm_type()

Definition at line 98 of file mc_types.F.

◆ iprint

integer mc_types::mc_simpar_type::iprint = 0

Definition at line 99 of file mc_types.F.

◆ ldiscrete

logical mc_types::mc_simpar_type::ldiscrete = .FALSE.

Definition at line 100 of file mc_types.F.

◆ lbias

logical mc_types::mc_simpar_type::lbias = .FALSE.

Definition at line 101 of file mc_types.F.

◆ ionode

logical mc_types::mc_simpar_type::ionode = .FALSE.

Definition at line 102 of file mc_types.F.

◆ lrestart

logical mc_types::mc_simpar_type::lrestart = .FALSE.

Definition at line 103 of file mc_types.F.

◆ lstop

logical mc_types::mc_simpar_type::lstop = .FALSE.

Definition at line 104 of file mc_types.F.

◆ lhmc

logical mc_types::mc_simpar_type::lhmc = .FALSE.

Definition at line 105 of file mc_types.F.

◆ ensemble

character(len=20) mc_types::mc_simpar_type::ensemble = ""

Definition at line 106 of file mc_types.F.

◆ restart_file_name

character(len=default_path_length) mc_types::mc_simpar_type::restart_file_name = ""

Definition at line 107 of file mc_types.F.

◆ molecules_file

character(len=default_path_length) mc_types::mc_simpar_type::molecules_file = ""

Definition at line 108 of file mc_types.F.

◆ moves_file

character(len=default_path_length) mc_types::mc_simpar_type::moves_file = ""

Definition at line 109 of file mc_types.F.

◆ coords_file

character(len=default_path_length) mc_types::mc_simpar_type::coords_file = ""

Definition at line 110 of file mc_types.F.

◆ energy_file

character(len=default_path_length) mc_types::mc_simpar_type::energy_file = ""

Definition at line 111 of file mc_types.F.

◆ displacement_file

character(len=default_path_length) mc_types::mc_simpar_type::displacement_file = ""

Definition at line 112 of file mc_types.F.

◆ cell_file

character(len=default_path_length) mc_types::mc_simpar_type::cell_file = ""

Definition at line 113 of file mc_types.F.

◆ dat_file

character(len=default_path_length) mc_types::mc_simpar_type::dat_file = ""

Definition at line 114 of file mc_types.F.

◆ data_file

character(len=default_path_length) mc_types::mc_simpar_type::data_file = ""

Definition at line 115 of file mc_types.F.

◆ box2_file

character(len=default_path_length) mc_types::mc_simpar_type::box2_file = ""

Definition at line 116 of file mc_types.F.

◆ fft_lib

character(len=200) mc_types::mc_simpar_type::fft_lib = ""

Definition at line 117 of file mc_types.F.

◆ program

character(len=50) mc_types::mc_simpar_type::program = ""

Definition at line 118 of file mc_types.F.

◆ pmtraion_mol

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pmtraion_mol => NULL()

Definition at line 119 of file mc_types.F.

◆ pmtrans_mol

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pmtrans_mol => NULL()

Definition at line 119 of file mc_types.F.

◆ pmrot_mol

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pmrot_mol => NULL()

Definition at line 119 of file mc_types.F.

◆ pmswap_mol

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pmswap_mol => NULL()

Definition at line 119 of file mc_types.F.

◆ pbias

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pbias => NULL()

Definition at line 119 of file mc_types.F.

◆ pmavbmc_mol

real(dp), dimension(:), pointer mc_types::mc_simpar_type::pmavbmc_mol => NULL()

Definition at line 119 of file mc_types.F.

◆ discrete_step

real(dp) mc_types::mc_simpar_type::discrete_step = 0.0_dp

Definition at line 122 of file mc_types.F.

◆ rmvolume

real(dp) mc_types::mc_simpar_type::rmvolume = 0.0_dp

Definition at line 123 of file mc_types.F.

◆ rmcltrans

real(dp) mc_types::mc_simpar_type::rmcltrans = 0.0_dp

Definition at line 123 of file mc_types.F.

◆ rmbond

real(dp), dimension(:), pointer mc_types::mc_simpar_type::rmbond => NULL()

Definition at line 124 of file mc_types.F.

◆ rmangle

real(dp), dimension(:), pointer mc_types::mc_simpar_type::rmangle => NULL()

Definition at line 124 of file mc_types.F.

◆ rmdihedral

real(dp), dimension(:), pointer mc_types::mc_simpar_type::rmdihedral => NULL()

Definition at line 124 of file mc_types.F.

◆ rmrot

real(dp), dimension(:), pointer mc_types::mc_simpar_type::rmrot => NULL()

Definition at line 124 of file mc_types.F.

◆ rmtrans

real(dp), dimension(:), pointer mc_types::mc_simpar_type::rmtrans => NULL()

Definition at line 124 of file mc_types.F.

◆ eta

real(dp), dimension(:), pointer mc_types::mc_simpar_type::eta => NULL()

Definition at line 126 of file mc_types.F.

◆ temperature

real(dp) mc_types::mc_simpar_type::temperature = 0.0_dp

Definition at line 127 of file mc_types.F.

◆ pressure

real(dp) mc_types::mc_simpar_type::pressure = 0.0_dp

Definition at line 128 of file mc_types.F.

◆ rclus

real(dp) mc_types::mc_simpar_type::rclus = 0.0_dp

Definition at line 129 of file mc_types.F.

◆ pmavbmc

real(dp) mc_types::mc_simpar_type::pmavbmc = 0.0_dp

Definition at line 130 of file mc_types.F.

◆ pmswap

real(dp) mc_types::mc_simpar_type::pmswap = 0.0_dp

Definition at line 131 of file mc_types.F.

◆ pmvolume

real(dp) mc_types::mc_simpar_type::pmvolume = 0.0_dp

Definition at line 132 of file mc_types.F.

◆ pmvol_box

real(dp) mc_types::mc_simpar_type::pmvol_box = 0.0_dp

Definition at line 132 of file mc_types.F.

◆ pmclus_box

real(dp) mc_types::mc_simpar_type::pmclus_box = 0.0_dp

Definition at line 132 of file mc_types.F.

◆ pmhmc

real(dp) mc_types::mc_simpar_type::pmhmc = 0.0_dp

Definition at line 133 of file mc_types.F.

◆ pmhmc_box

real(dp) mc_types::mc_simpar_type::pmhmc_box = 0.0_dp

Definition at line 133 of file mc_types.F.

◆ pmtraion

real(dp) mc_types::mc_simpar_type::pmtraion = 0.0_dp

Definition at line 134 of file mc_types.F.

◆ pmtrans

real(dp) mc_types::mc_simpar_type::pmtrans = 0.0_dp

Definition at line 135 of file mc_types.F.

◆ pmcltrans

real(dp) mc_types::mc_simpar_type::pmcltrans = 0.0_dp

Definition at line 136 of file mc_types.F.

◆ beta

real(dp) mc_types::mc_simpar_type::beta = 0.0_dp

Definition at line 137 of file mc_types.F.

◆ rcut

real(dp) mc_types::mc_simpar_type::rcut = 0.0_dp

Definition at line 138 of file mc_types.F.

◆ avbmc_rmin

real(dp), dimension(:), pointer mc_types::mc_simpar_type::avbmc_rmin => NULL()

Definition at line 139 of file mc_types.F.

◆ avbmc_rmax

real(dp), dimension(:), pointer mc_types::mc_simpar_type::avbmc_rmax => NULL()

Definition at line 139 of file mc_types.F.

◆ virial_temps

real(dp), dimension(:), pointer mc_types::mc_simpar_type::virial_temps => NULL()

Definition at line 140 of file mc_types.F.

◆ mc_input_file

type(mc_input_file_type), pointer mc_types::mc_simpar_type::mc_input_file => NULL()

Definition at line 141 of file mc_types.F.

◆ mc_bias_file

type(mc_input_file_type), pointer mc_types::mc_simpar_type::mc_bias_file => NULL()

Definition at line 141 of file mc_types.F.

◆ input_file

type(section_vals_type), pointer mc_types::mc_simpar_type::input_file => NULL()

Definition at line 143 of file mc_types.F.

◆ mc_molecule_info

type(mc_molecule_info_type), pointer mc_types::mc_simpar_type::mc_molecule_info => NULL()

Definition at line 144 of file mc_types.F.

◆ exp_min_val

real(dp) mc_types::mc_simpar_type::exp_min_val = 0.0_dp

Definition at line 145 of file mc_types.F.

◆ exp_max_val

real(dp) mc_types::mc_simpar_type::exp_max_val = 0.0_dp

Definition at line 145 of file mc_types.F.

◆ min_val

real(dp) mc_types::mc_simpar_type::min_val = 0.0_dp

Definition at line 145 of file mc_types.F.

◆ max_val

real(dp) mc_types::mc_simpar_type::max_val = 0.0_dp

Definition at line 145 of file mc_types.F.

◆ rand2skip

integer mc_types::mc_simpar_type::rand2skip = 0

Definition at line 146 of file mc_types.F.

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