16 add additional placement methods

app/inputs.f90

@@ -42,7 +42,8 @@ module inputs
 
   integer, dimension(3) :: grid = [0, 0, 0]
   real(real12) :: grid_spacing = 0._real12
-  real(real12), dimension(3) :: method_probab = [1._real12, 1._real12, 1._real12]
+  real(real12), dimension(5) :: method_probab = &
+       [1._real12, 0.1_real12, 0.5_real12, 0.5_real12, 1._real12]
 
   character(1024), dimension(:), allocatable :: database_list ! list of directories containing input database
   character(1024) :: database_format !format of input file (POSCAR, XYZ, etc.
@@ -187,6 +188,8 @@ subroutine read_input_file(file_name)
     !! Strings buffers to hold input values (usually derived types).
     real(real12), dimension(3) :: width, sigma
     !! Width and sigma values for distribution functions.
+    real(real12) :: void, rand, walk, grow, min
+    !! Placement method probabilities.
     character(50), dimension(3) :: cutoff_min, cutoff_max
     !! Cutoff values for distribution functions.
     integer, allocatable, dimension(:) :: stoichiometry_list
@@ -198,9 +201,10 @@ subroutine read_input_file(file_name)
     !---------------------------------------------------------------------------
     ! set up namelists for input file
     !---------------------------------------------------------------------------
-    namelist /setup/        task, filename_host, seed, method_probab, grid, &
+    namelist /setup/        task, filename_host, seed, grid, &
                             grid_spacing, &
                             database_format, database, verbose, output_dir
+    namelist /placement_method/ void, rand, walk, grow, min
     namelist /structure/    num_structures,stoichiometry
     namelist /volume/       vdW, volvar
     namelist /distribution/ cutoff_min, cutoff_max, width, sigma
@@ -220,13 +224,20 @@ subroutine read_input_file(file_name)
     width = -1._real12
     sigma = -1._real12
     database_format = "vasprun.xml"
+    void = 0._real12; rand = 0._real12
+    walk = 0._real12; grow = 0._real12
+    min = 0._real12
     !---------------------------------------------------------------------------
     ! read namelists from input file
     !---------------------------------------------------------------------------
     read(unit,NML=setup,iostat=iostat)
     if(iostat.ne.0)then
        write(0,*) "THERE WAS AN ERROR IN READING SETUP"
     end if
+    read(unit,NML=placement_method,iostat=iostat)
+    if(.not.is_iostat_end(iostat).and.iostat.ne.0)then
+       stop "THERE WAS AN ERROR IN READING PLACEMENT_METHOD SETTINGS"
+    end if
     read(unit,NML=structure,iostat=iostat)
     if(.not.is_iostat_end(iostat).and.iostat.ne.0)then
        stop "THERE WAS AN ERROR IN READING STRUCTURE SETTINGS"
@@ -257,6 +268,11 @@ subroutine read_input_file(file_name)
       end do
     end if
 
+    method_probab = [void, rand, walk, grow, min]
+    if(all(abs(method_probab).lt.1.E-6))then
+       method_probab = &
+            [1._real12, 0.1_real12, 0.5_real12, 0.5_real12, 1._real12]
+      end if
 
     if(trim(stoichiometry).ne."")then
        num_species = icount(stoichiometry,",")

example/executable/param.in

@@ -4,12 +4,19 @@
   database_format = "xyz"
   database = "../example_files/database/",
   seed = 1,
-  method_probab = 1.0 1.0 1.0,
   grid_spacing = 0.05,
   verbose = 0,
   output_dir = "iteration1"
 /
 
+&placement_method
+  void = 1.0,
+  rand = 1.0,
+  walk = 1.0,
+  grow = 1.0,
+  min = 1.0
+/
+
 &structure
   num_structures=10,
   stoichiometry="{C:8, Mg:8}",

example/wrapper/run.py

@@ -54,7 +54,7 @@
 # )
 
 # set energy scale
-generator.distributions.set_kbT(0.5)
+generator.distributions.set_kBT(0.5)
 # set the distribution function widths (2-body, 3-body, 4-body)
 generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0])
 

example/wrapper/run_BaTiO3.py

@@ -82,7 +82,7 @@
 )
 
 # set energy scale
-generator.distributions.set_kbT(0.2)
+generator.distributions.set_kBT(0.2)
 # set the distribution function widths (2-body, 3-body, 4-body)
 generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0])
 

example/wrapper/run_diamond.py

@@ -93,7 +93,7 @@
 )
 
 # set energy scale
-generator.distributions.set_kbT(0.2)
+generator.distributions.set_kBT(0.2)
 # set the distribution function widths (2-body, 3-body, 4-body)
 generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0])
 

example/wrapper/run_graphite.py

@@ -94,7 +94,7 @@
 )
 
 # set energy scale
-generator.distributions.set_kbT(0.2)
+generator.distributions.set_kBT(0.2)
 # set the distribution function widths (2-body, 3-body, 4-body)
 generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0])