dftd3_app_help Module


Uses


Variables

Type Visibility Attributes Name Initial
character(len=*), public, parameter :: help_text = "Usage: "//prog_name//" [run|param] [options] ..."//nl//""//nl//"Commands"//nl//""//nl//"  run       Evaluate dispersion correction on the provided input structure."//nl//"            Periodic calculations are performed automatically for periodic inputs"//nl//"            If no command is specified run is selected by default."//nl//""//nl//"  param     Inspect and manipulate damping parameter data file."//nl//""//nl//"Options"//nl//""//nl//run_options_text//nl//""
character(len=*), public, parameter :: param_help_text = "Usage: "//prog_name//" param [options] <input> [method] [damping]"//nl//""//nl//"Takes a damping parameter data file and performs queries for damping"//nl//"parameters if a method is provided, if no damping function is provided"//nl//"the default damping functions as provided in the data file will be used."//nl//"The data file is provided in TOML format."//nl//""//nl//"Example:"//nl//""//nl//"&nbsp;&nbsp;&nbsp;&nbsp;[default]"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3 = [""bj"", ""zero""]"//nl//""//nl//"&nbsp;&nbsp;&nbsp;&nbsp;[default.parameter]"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bj = {s6=1.0, s9=0.0, alp=14.0, damping=""rational""}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zero = {s6=1.0, s9=0.0, rs8=1.0, alp=14.0, damping=""zero""}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bjm = {s6=1.0, s9=0.0, alp=14.0, damping=""rational""}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zerom = {s6=1.0, s9=0.0, rs8=1.0, alp=14.0, damping=""mzero""}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.op = {s9=0.0, alp=14.0, damping=""optimizedpower""}"//nl//""//nl//"&nbsp;&nbsp;&nbsp;&nbsp;[parameter.bp]"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bj = {a1=0.3946, s8=3.2822, a2=4.8516}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zero = {rs6=1.139, s8=1.683}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bjm = {a1=0.821850, s8=3.140281, a2=2.728151}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zerom = {rs6=1.233460, s8=1.945174, bet=0.000000}"//nl//""//nl//"&nbsp;&nbsp;&nbsp;&nbsp;[parameter.blyp]"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bj = {a1=0.4298, s8=2.6996, a2=4.2359}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zero = {rs6=1.094, s8=1.682}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bjm = {a1=0.448486, s8=1.875007, a2=3.610679}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zerom = {rs6=1.279637, s8=1.841686, bet=0.014370}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.op = {s6=1.0, s8=1.31867, a1=0.425, a2=3.50, bet=2.0}"//nl//""//nl//"&nbsp;&nbsp;&nbsp;&nbsp;[parameter.revpbe]"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.bj = {a1=0.5238, s8=2.3550, a2=3.5016}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.zero = {rs6=0.923, s8=1.010}"//nl//"&nbsp;&nbsp;&nbsp;&nbsp;d3.op = {s6=1.0, s8=1.44765, a1=0.600, a2=2.50, bet=0.0}"//nl//""
character(len=*), public, parameter :: prog_name = "s-dftd3"
character(len=*), public, parameter :: run_help_text = "Usage: "//prog_name//" [run] [options] <input>"//nl//""//nl//"Takes an geometry input to calculate the D3 dispersion correction."//nl//"Periodic calculations are performed automatically for periodic input formats."//nl//"Specify the functional to select the correct parameters."//nl//""//nl//run_options_text//nl//""

Subroutines

public subroutine header(unit)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit

public subroutine version(unit)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit