ensured that Lua code always uses the correct units

This is now done by directly referencing the units
variables in a table, and passing them to Lua from
siesta as though the user requested it.

Tested on the test for simple-lua.

Added some of the missing variables as well.

Signed-off-by: Nick Papior <nickpapior@gmail.com>

Src/flook_siesta.F90

@@ -3,6 +3,7 @@ module flook_siesta
 #ifdef SIESTA__FLOOK
   use flook
 
+  use units
   use siesta_options
   use siesta_geom
   use parallel, only : IONode, Node, Nodes
@@ -50,14 +51,17 @@ contains
 
     use fdf, only : fdf_get
     use m_os, only : file_exist
+    use dictionary
     
     type(luaState), intent(inout) :: LUA
+    type(luaTbl) :: tbl
     logical, intent(in) :: md_lua
 
     character(len=30) :: fortran_msg
 
     character(*), parameter :: fortran_static_lua = '&
 siesta = { &
+    Units = {}, &
     Node = 0, &
     Nodes = 1, &
     INITIALIZE = 1, &
@@ -83,33 +87,10 @@ IOprint = function(...) &
 end &
 siesta_comm = function(...) end'
 
-#ifdef SIESTA__UNITS_ORIGINAL
-    character(*), parameter :: unit_static_lua = '&
-siesta.Units = { &
-    Ang    = 1. / 0.529177, &
-    eV     = 1. / 13.60580, &
-    kBar   = 1. / 1.47108e5, &
-    Debye  = 0.393430, &
-    amu    = 2.133107, &
-} &
-siesta.Units.GPa = siesta.Units.kBar * 10 &
-siesta.Units.Kelvin = siesta.Units.eV / 11604.45'
-#else
-    character(*), parameter :: unit_static_lua = '&
-siesta.Units = { &
-    Ang    = 1.88972612462577017, &
-    eV     = 7.34986443513115789e-2, &
-    kBar   = 6.79786184348648780e-6, &
-    Debye  = 3.93430269519899511e-1, &
-    amu    = 2.133107, &
-    Kelvin = 6.33362312691136091e-6, &
-} &
-siesta.Units.GPa = siesta.Units.kBar * 10'
-#endif
-
     ! For error-handling with lua
     integer :: err
     character(len=2048) :: err_msg
+    type(dictionary_t) :: units_dict
 
     ! Whether the interactive lua stuff should be runned
     slua_interactive = fdf_get('LUA.Interactive', .false.)
@@ -174,8 +155,34 @@ siesta.Units.GPa = siesta.Units.kBar * 10'
 
     ! Create LUA table for data container
     call lua_run(LUA, code = fortran_static_lua )
-    ! Append the unit table for SIESTA unit conversion
-    call lua_run(LUA, code = unit_static_lua )
+
+    ! create the unit table
+    units_dict = units_dict // &
+    	('Units.eV'.kv.eV)
+    units_dict = units_dict // &
+    	('Units.Ang'.kv.Ang)
+    units_dict = units_dict // &
+    	('Units.kBar'.kv.kBar)
+    units_dict = units_dict // &
+    	('Units.Debye'.kv.Debye)
+    units_dict = units_dict // &
+    	('Units.amu'.kv.amu)
+    units_dict = units_dict // &
+    	('Units.Kelvin'.kv.Kelvin)
+    units_dict = units_dict // &
+    	('Units.GPa'.kv.GPa)
+    units_dict = units_dict // &
+    	('Units.Pi'.kv.Pi)
+    units_dict = units_dict // &
+    	('Units.Joule'.kv.Joule)
+    units_dict = units_dict // &
+    	('Units.hbar'.kv.hbar)
+    
+    ! open global siesta table
+    tbl = lua_table(LUA, 'siesta')
+    call slua_put_dict(tbl, units_dict, units_dict)
+    call lua_close_tree(tbl)
+    call delete(units_dict)
 
     ! Register siesta calls to communicate to the lua layer
     ! Old names for backwards compatibility