fixed incorrect orbital sort for spobuilder, pwscf kpoints now in crystal format

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6263 e5b18d87-469d-4833-9cc0-8cdfa06e9491

project_suite/library/pwscf_input.py

@@ -958,6 +958,7 @@ class PwscfInput(SimulationInput):
             self.k_points.kpoints   = kpoints
             self.k_points.weights   = s.kweights.copy()
         #end if
+        self.k_points.change_specifier('crystal',self) #added to make debugging easier
 
         atoms = p.get_ions()
         masses = obj()

project_suite/library/qmcpack_calculations.py

@@ -111,6 +111,8 @@ def basic_qmc(identifier       = '',
               bconds           = None,
               jastrows         = 'generateJ12',
               meshfactor       = 1.0,
+              det_format       = 'new',
+              precision        = 'float',
               vmc_timestep     = None,
               nonlocalmoves    = None,
               perform_opt      = False,
@@ -258,6 +260,8 @@ def basic_qmc(identifier       = '',
         remove_cell  = remove_cell,
         jastrows     = jastrows,
         meshfactor   = meshfactor,
+        det_format   = det_format,
+        precision    = precision,
         estimators   = estimators,
         corrections  = corrections,
         calculations = qmc_calcs
@@ -370,6 +374,8 @@ def basic_qmc(identifier       = '',
             remove_cell= remove_cell,
             jastrows   = jastrows,
             meshfactor = meshfactor,
+            det_format = det_format,
+            precision  = precision,
             timestep   = vmc_timestep,
             nonlocalpp = nonlocalmoves,
             corrections= [],
@@ -448,6 +454,8 @@ def standard_qmc(identifier      = '',
                  bconds          = None,
                  jastrows        = 'generateJ12',
                  meshfactor      = 1.0,
+                 det_format      = 'new',
+                 precision       = 'float',
                  vmc_timestep    = None,
                  nonlocalmoves   = None,
                  perform_opt     = False,  
@@ -545,6 +553,8 @@ def standard_qmc(identifier      = '',
         functional       = functional      ,   
         jastrows         = jastrows        ,   
         meshfactor       = meshfactor      ,   
+        det_format       = det_format      ,
+        precision        = precision       ,
         ecut             = ecut            ,   
         ecutrho          = ecutrho         ,   
         conv_thr         = conv_thr        ,   

project_suite/library/qmcpack_input.py

@@ -3309,7 +3309,7 @@ def generate_bspline_builder(type           = 'bspline',
                              precision      = 'float',
                              twistnum       = None, 
                              twist          = None,
-                             sort           = False,
+                             sort           = None,
                              version        = '0.10',
                              truncate       = False,
                              buffer         = None,
@@ -3331,7 +3331,6 @@ def generate_bspline_builder(type           = 'bspline',
         precision  = precision,
         tilematrix = tilematrix,
         href       = href,
-        sort       = sort,
         version    = version,
         truncate   = truncate,
         source     = ions,
@@ -3344,6 +3343,9 @@ def generate_bspline_builder(type           = 'bspline',
             spindatasets   = True
             )
         )
+    if sort!=None:
+        bsb.sort = sort
+    #end if
     if truncate and buffer!=None:
         bsb.buffer = buffer
     #end if
@@ -4292,7 +4294,7 @@ def generate_basic_input(id             = 'qmc',
         spobuilders = None
 
         dset = generate_determinantset_old(
-            type           = 'bspline',
+            type           = 'einspline',
             twistnum       = twistnum,
             meshfactor     = meshfactor,
             precision      = precision,

project_suite/library/structure.py

@@ -1223,7 +1223,10 @@ class Structure(Sobj):
             #end if
             for i in range(len(kpoints)):
                 u = dot(kpoints[i]-c,axinv)
-                kpoints[i] = dot(u-floor(u+.5),axes)+c
+                u -= floor(u+.5)
+                u[abs(u-.5)<1e-12] -= 1.0
+                u[abs(u   )<1e-12]  = 0.0
+                kpoints[i] = dot(u,axes)+c
             #end for
             if remove_duplicates:
                 inside = self.inside(kpoints,axes,c)
@@ -1548,6 +1551,7 @@ class Structure(Sobj):
         if unique:
             self.unique_kpoints()
         #end if
+        self.recenter_k() #added because qmcpack cannot handle kpoints outside the box
         if self.folded_structure!=None:
             kp,kw = self.kfold(self.tmatrix,kpoints,kweights)
             self.folded_structure.add_kpoints(kp,kw,unique=unique)