nucleardatapy 0.2.0__py3-none-any.whl → 1.0.0__py3-none-any.whl

nucleardatapy/corr/setup_KsatQsat.py

@@ -8,15 +8,21 @@ import nucleardatapy as nuda
 def KsatQsat_constraints():
     """
     Return a list of constraints available in this toolkit in the \
-    following list: '2024-DFT-SKY', '2024-DFT-ESKY', '2024-DFT-DDRH', \
-    '2024-DFT-NLRH', '2024-DFT-DDRHF', '2024-DFT-Gogny', '2024-DFT-xEFT'; \
+    following list: 
+    '1991-Pearson', '2025-MK', \
+    'EDF-SKY', 'EDF-GSKY', 'EDF-ESKY', 'EDF-DDRH', \
+    'EDF-NLRH', 'EDF-DDRHF', 'EDF-Gogny', 'EDF-xEFT'; \
     and print them all on the prompt.
 
     :return: The list of constraints.
     :rtype: list[str].
     """
-    constraints = [ '2024-DFT-SKY', '2024-DFT-SKY2', '2024-DFT-ESKY', '2024-DFT-DDRH', \
-    '2024-DFT-NLRH', '2024-DFT-DDRHF', '2024-DFT-Fayans' , '2024-DFT-Gogny' ]
+    constraints = [ '1991-Pearson', '2025-MK-95', '2025-MK-90', '2025-MK-67', \
+    'EDF-SKY', 'EDF-GSKY', 'EDF-ESKY', 'EDF-Fayans' , 'EDF-Gogny', 'EDF-DDRH', \
+    'EDF-NLRH', 'EDF-DDRHF', 'EDF-xEFT' ]
+    #constraints = [ '1991-Pearson', '2025-MK-67', '2025-MK-90', '2025-MK-95', \
+    #'EDF-SKY', 'EDF-SKY2', 'EDF-ESKY', 'EDF-DDRH', \
+    #'EDF-NLRH', 'EDF-DDRHF', 'EDF-Fayans' , 'EDF-Gogny', 'EDF-xEFT' ]
     #print('Constraints available in the toolkit:',constraints)
     constraints_lower = [ item.lower() for item in constraints ]
     return constraints, constraints_lower
@@ -29,15 +35,16 @@ class setupKsatQsat():
     Instantiate the values of Esym and Lsym from the constraint.
 
     The name of the constraint to be chosen in the \
-    following list: '2024-DFT-SKY', '2024-DFT-ESKY', '2024-DFT-DDRH', \
-    '2024-DFT-NLRH', '2024-DFT-DDRHF', '2024-DFT-Gogny', '2024-DFT-xEFT'.
-    :param constraint: Fix the name of `constraint`. Default value: '2024-DFT-SKY'.
+    following list: '1991-Pearson', '2025-MK', \
+    'EDF-SKY', 'EDF-ESKY', 'EDF-DDRH', \
+    'EDF-NLRH', 'EDF-DDRHF', 'EDF-Gogny', 'EDF-xEFT'.
+    :param constraint: Fix the name of `constraint`. Default value: 'EDF-SKY'.
     :type constraint: str, optional.
 
     **Attributes:**
     """
     #
-    def __init__( self, constraint = '2024-DFT-SKY' ):
+    def __init__( self, constraint = 'EDF-SKY' ):
         #
         if nuda.env.verb: print("Enter setupKsatQsat()")
         #: Attribute constraint.
@@ -54,129 +61,213 @@ class setupKsatQsat():
             print('setup_KsatQsat: -- Exit the code --')
             exit()
         #
-        if '2024-dft' in constraint.lower():
+        if constraint.lower() == '1991-pearson':
+            #
+            # pearson correlation
+            #
+            #: Attribute providing the label the data is references for figures.
+            self.label = '1991-Pearson'
+            #: Attribute providing additional notes about the constraint.
+            self.note = "Experimental constraints from Pearson."
+            # fix the marker style
+            self.marker = 's'
+            #
+            self.Ksat_band = np.linspace(100,400,num=30)
+            alpha = 0.082
+            beta1 = -17.5
+            beta2 = -22.5
+            Q2K_up = alpha * self.Ksat_band + beta1
+            Q2K_lo = alpha * self.Ksat_band + beta2
+            self.Qsat_up = Q2K_up * self.Ksat_band
+            self.Qsat_lo = Q2K_lo * self.Ksat_band
+            self.Qsat_band = 0.5 * ( self.Qsat_up + self.Qsat_lo )
+            self.Qsat_err = 0.5 * np.abs( self.Qsat_up - self.Qsat_lo )
+            self.Ksat_lin = None
+            self.Qsat_lin = None
+            #
+        elif constraint.lower() == '2025-mk-67':
+            #
+            # best models (95%) from Margueron, Khan paper 2025
+            #
+            #: Attribute providing the label the data is references for figures.
+            self.label = '2025-MK (67%)'
+            #: Attribute providing additional notes about the constraint.
+            self.note = "Exploration with DD Skyrme."
+            # fix the marker style
+            self.marker = 's'
+            #
+            file_in = os.path.join(nuda.param.path_data,'matter/nep/best67DDSkyrme.dat')
+            t00, x00, t01, x01, t02, x02, sig1, sig2, t1, x1, t2, x2, self.Ksat, self.Qsat, \
+                = np.loadtxt( file_in, usecols=(1,2,3,4,5,6,7,8,9,10,11,12,13,14), comments='#', delimiter=',', unpack = True )
+            #
+        elif constraint.lower() == '2025-mk-90':
+            #
+            # best models (95%) from Margueron, Khan paper 2025
+            #
+            #: Attribute providing the label the data is references for figures.
+            self.label = '2025-MK (90%)'
+            #: Attribute providing additional notes about the constraint.
+            self.note = "Exploration with DD Skyrme."
+            # fix the marker style
+            self.marker = 's'
+            #
+            file_in = os.path.join(nuda.param.path_data,'matter/nep/best90DDSkyrme.dat')
+            t00, x00, t01, x01, t02, x02, sig1, sig2, t1, x1, t2, x2, self.Ksat, self.Qsat, \
+                = np.loadtxt( file_in, usecols=(1,2,3,4,5,6,7,8,9,10,11,12,13,14), comments='#', delimiter=',', unpack = True )
+            #
+        elif constraint.lower() == '2025-mk-95':
+            #
+            # best models (95%) from Margueron, Khan paper 2025
+            #
+            #: Attribute providing the label the data is references for figures.
+            self.label = '2025-MK (95%)'
+            #: Attribute providing additional notes about the constraint.
+            self.note = "Exploration with DD Skyrme."
+            # fix the marker style
+            self.marker = 's'
+            #
+            file_in = os.path.join(nuda.param.path_data,'matter/nep/best95DDSkyrme.dat')
+            t00, x00, t01, x01, t02, x02, sig1, sig2, t1, x1, t2, x2, self.Ksat, self.Qsat, \
+                = np.loadtxt( file_in, usecols=(1,2,3,4,5,6,7,8,9,10,11,12,13,14), comments='#', delimiter=',', unpack = True )
+            #
+        elif 'edf-' in constraint.lower():
             #
             #: Attribute providing the full reference to the paper to be citted.
             self.ref = ''
             #
-            if constraint.lower() == '2024-dft-sky':
+            if constraint.lower() == 'edf-sky':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'Skyrme-2024'
+                self.label = 'Skyrme'
                 #: Attribute providing additional notes about the constraint.
-                self.note = "constraints from Skyrme DFT."
+                self.note = "constraints from Skyrme."
                 # fix the marker style
                 self.marker = '*'
                 # fix model variable
                 model = 'Skyrme'
-            elif constraint.lower() == '2024-dft-sky2':
+            elif constraint.lower() == 'edf-sky2':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'Skyrme2-2024'
+                self.label = 'Skyrme2'
                 #: Attribute providing additional notes about the constraint.
-                self.note = "constraints from Skyrme DFT."
+                self.note = "constraints from other set of Skyrme EDF."
                 # fix the marker style
-                self.marker = '+'
+                self.marker = '*'
                 # fix model variable
                 model = 'Skyrme2'
-            elif constraint.lower() == '2024-dft-esky':
+            elif constraint.lower() == 'edf-gsky':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'ESkyrme-2024'
+                self.label = 'GSkyrme'
+                #: Attribute providing additional notes about the constraint.
+                self.note = "constraints from Generalized Skyrme."
+                # fix the marker style
+                self.marker = '*'
+                # fix model variable
+                model = 'GSkyrme'
+            elif constraint.lower() == 'edf-esky':
+                #: Attribute providing the label the data is references for figures.
+                self.label = 'ESkyrme'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from ESkyrme DFT."
                 # fix the marker style
-                self.marker = 'x'
+                self.marker = '*'
                 # fix model variable
                 model = 'ESkyrme'
-            elif constraint.lower() == '2024-dft-ddrh':
+            elif constraint.lower() == 'edf-ddrh':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'DDRH-2024'
+                self.label = 'DDRH'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from DDRH DFT."
                 # fix the marker style
-                self.marker = 'o'
+                self.marker = '+'
                 # fix model variable
                 model = 'DDRH'
-            elif constraint.lower() == '2024-dft-nlrh':
+            elif constraint.lower() == 'edf-nlrh':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'NLRH-2024'
+                self.label = 'NLRH'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from NLRH DFT."
                 # fix the marker style
-                self.marker = '*'
+                self.marker = '+'
                 # fix model variable
                 model = 'NLRH'
-            elif constraint.lower() == '2024-dft-ddrhf':
+            elif constraint.lower() == 'edf-ddrhf':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'DDRHF-2024'
+                self.label = 'DDRHF'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from DDRHF DFT."
                 # fix the marker style
-                self.marker = 'x'
+                self.marker = '+'
                 # fix model variable
                 model = 'DDRHF'
-            elif constraint.lower() == '2024-dft-fayans':
+            elif constraint.lower() == 'edf-fayans':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'Fayans-2024'
+                self.label = 'Fayans'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from Fayans DFT."
                 # fix the marker style
-                self.marker = '^'
+                self.marker = 'x'
                 # fix model variable
                 model = 'Fayans'
-            elif constraint.lower() == '2024-dft-gogny':
+            elif constraint.lower() == 'edf-gogny':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'Gogny-2024'
+                self.label = 'Gogny'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from Gogny DFT."
                 # fix the marker style
-                self.marker = '<'
+                self.marker = 'x'
                 # fix model variable
                 model = 'Gogny'
-            elif constraint.lower() == '2024-dft-xeft':
+            elif constraint.lower() == 'edf-xeft':
                 #: Attribute providing the label the data is references for figures.
-                self.label = 'xEFT-2024'
+                self.label = 'xEFT'
                 #: Attribute providing additional notes about the constraint.
                 self.note = "constraints from xEFT DFT."
                 # fix the marker style
-                self.marker = 'D'
+                self.marker = 'o'
                 # fix model variable
-                model = '2016-MBPT-AM'
+                model = 'xeft'
+                #
+            #print('model:',model)
+            params, params_lower = nuda.matter.nep_params( model = model )
+            #print('params:',params)
+            #
+            Ksat = []; Qsat = [];
+            for param in params:
                 #
+                #print('param:',param)
+                nep = nuda.matter.setupNEP( model = model, param = param )
+                #print('param:',param,' Ksat:',nep.Ksat)
+                if nep.nep:
+                    Ksat.append( nep.Ksat ); Qsat.append( nep.Qsat ); 
+            self.Ksat = np.array( Ksat, dtype=float ).tolist()
+            self.Qsat = np.array( Qsat, dtype=float ).tolist()
+            #
+            #print('Ksat:',self.Ksat)
+            #print('Qsat:',self.Qsat)
+            #
+            # Compute linear fit:
+            #
+            sum1 = 0.0; sum2 = 0.0; sum3 = 0.0; sum4 = 0.0; sum5 = 0.0;
+            for i,xi in enumerate(self.Ksat):
+                wi = 1.0
+                yi = self.Qsat[i]
+                sum1 += wi
+                sum2 += wi * xi * yi
+                sum3 += wi * xi
+                sum4 += wi * yi
+                sum5 += wi * xi**2
+            self.m = ( sum1 * sum2 - sum3 * sum4 ) / ( sum1 * sum5 - sum3**2 )
+            self.c = ( sum5 * sum4 - sum3 * sum2 ) / ( sum1 * sum5 - sum3**2 )
+            #
+            Ksat_min = min(self.Ksat)
+            Ksat_max = max(self.Ksat)
+            #
+            self.Ksat_lin = np.linspace( Ksat_min, Ksat_max, num = 10 )
+            self.Qsat_lin = nuda.corr.flinear( self.Ksat_lin , self.m, self.c )
             #
         else:
             #
             print('setup_KsatQsat: The variable constraint:',constraint)
             print('setup_KsatQsat: does not fit with the options in the code')
-        #print('model:',model)
-        params, params_lower = nuda.matter.nep_params( model = model )
-        #print('params:',params)
-        #
-        Ksat = []; Qsat = [];
-        for param in params:
-            #
-            #print('param:',param)
-            nep = nuda.matter.setupNEP( model = model, param = param )
-            #print('param:',param,' Ksat:',nep.Ksat)
-            if nep.nep:
-                Ksat.append( nep.Ksat ); Qsat.append( nep.Qsat ); 
-        self.Ksat = np.array( Ksat, dtype=float ).tolist()
-        self.Qsat = np.array( Qsat, dtype=float ).tolist()
-        #
-        #print('Ksat:',self.Ksat)
-        #print('Qsat:',self.Qsat)
-        #
-        # Compute linear fit:
-        #
-        sum1 = 0.0; sum2 = 0.0; sum3 = 0.0; sum4 = 0.0; sum5 = 0.0;
-        for i,xi in enumerate(self.Ksat):
-            wi = 1.0
-            yi = self.Qsat[i]
-            sum1 += wi
-            sum2 += wi * xi * yi
-            sum3 += wi * xi
-            sum4 += wi * yi
-            sum5 += wi * xi**2
-        self.m = ( sum1 * sum2 - sum3 * sum4 ) / ( sum1 * sum5 - sum3**2 )
-        self.c = ( sum5 * sum4 - sum3 * sum2 ) / ( sum1 * sum5 - sum3**2 )
         #
         if nuda.env.verb: print("Exit setupKsatQsat()")
         #
@@ -218,8 +309,18 @@ class setupKsatQsat():
         #
         #: Attribute Ksat.
         self.Ksat = None
+        self.Ksat_band = None
+        self.Ksat_err = None
+        self.Ksat_up = None
+        self.Ksat_lo = None
+        self.Ksat_lin = None
         #: Attribute Qsat.
         self.Qsat = None
+        self.Qsat_band = None
+        self.Qsat_err = None
+        self.Qsat_up = None
+        self.Qsat_lo = None
+        self.Qsat_lin = None
         #
         if nuda.env.verb: print("Exit init_self()")
         #