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Nexus: extend angular channels up to l_max=21 #4148

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merged 2 commits into from
Aug 5, 2022
Merged

Nexus: extend angular channels up to l_max=21 #4148

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c81c78a
nexus: extend angular channels up to 21
jtkrogel Aug 3, 2022
1650ed5
Merge branch 'develop' into nx_pp_channel_fix
ye-luo Aug 4, 2022
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42 changes: 21 additions & 21 deletions nexus/lib/pseudopotential.py
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Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,7 @@
from physical_system import PhysicalSystem
from plotting import *
from debug import *
#from testing import *
from testing import object_eq

try:
import matplotlib.pyplot as plt
Expand Down Expand Up @@ -443,7 +443,7 @@ def plot(self,r=None,show=True):


class SemilocalPP(Pseudopotential):
l_channels = tuple('spdfghi')
l_channels = tuple('spdfghiklmnoqrtuvwxyz')
channel_colors = obj(s='g',p='r',d='b',f='m',g='c',h='k',i='g',L2='k')

numeric = False
Expand Down Expand Up @@ -1037,7 +1037,7 @@ def plot(self,r=None,show=True,fig=True,linestyle='-',channels=None,with_local=F
def plot_components(self,r=None,show=True,fig=True,linestyle='-',rmin=0.01,rmax=5.0,title=None,metric=None,color=None,rpow=0):
channels = list(self.l_channels)+['L2']
if fig:
figure(tight_layout=True)
plt.figure(tight_layout=True)
#end if
if r is None and self.numeric:
r = self.r
Expand Down Expand Up @@ -1075,20 +1075,20 @@ def plot_components(self,r=None,show=True,fig=True,linestyle='-',rmin=0.01,rmax=
elif metric!=None:
self.error('invalid metric for plotting: {0}\nvalid options are: r2'.format(metric))
#end if
plot(r,v,color+linestyle,label=lab)
plt.plot(r,v,color+linestyle,label=lab)
#end for
#end for
if fig:
if title is None:
title = 'Semilocal {0} PP ({1} core)'.format(self.element,self.core)
#end if
set_title(title)
ylabel('component potentials (Ha)')
xlabel('r (Bohr)')
legend()
plt.title(title)
plt.ylabel('component potentials (Ha)')
plt.xlabel('r (Bohr)')
plt.legend()
#end if
if show:
show_plots()
plt.show()
#end if
#end def plot_components

Expand Down Expand Up @@ -1212,7 +1212,7 @@ def plot_positive_definite(self,r=None,show=True,fig=True,linestyle='-',rmin=0.0

def plot_L2(self,show=True,fig=True,r=None,rmin=0.01,rmax=5.0,linestyle='-',title=None,color=None):
if fig:
figure(tight_layout=True)
plt.figure(tight_layout=True)
#end if
if r is None and self.numeric:
r = self.r
Expand All @@ -1230,20 +1230,20 @@ def plot_L2(self,show=True,fig=True,r=None,rmin=0.01,rmax=5.0,linestyle='-',titl
r = r[rng]
l = self.channel_indices[c]
vL2 = (v-vs)/(l*(l+1))
plot(r,vL2,color+linestyle,label='(v{0}-vs)/(l(l+1))'.format(c))
plt.plot(r,vL2,color+linestyle,label='(v{0}-vs)/(l(l+1))'.format(c))
#end if
#end for
if fig:
xlim([0,rmax])
plt.xlim([0,rmax])
if title is None:
title = 'Semilocal {0} PP ({1} core)'.format(self.element,self.core)
#end if
set_title(title)
ylabel('vL2 for channels above s')
xlabel('r')
legend()
plt.title(title)
plt.ylabel('vL2 for channels above s')
plt.xlabel('r')
plt.legend()
if show:
show_plots()
plt.show()
#end if
#end if
#end def plot_L2
Expand Down Expand Up @@ -1393,7 +1393,7 @@ def plot_V(V,label):
vL2 = vL2[rng][::ndrf]
VL2SUM = None
for li in range(1,lmax):
print('V L2 {} of {}'.format(li,lmax))
#print('V L2 {} of {}'.format(li,lmax))
v = li*(li+1)*vL2
VL,PL = np.array(np.meshgrid(v,Pli[li],indexing='ij'))
V = VL*PL
Expand Down Expand Up @@ -1424,7 +1424,7 @@ def write_qmcpack(self,filepath=None):
zval = self.Zval
creator = 'Nexus'
npots_down = len(channels)
l_local = 'spdfghi'.find(self.local)
l_local = self.channel_indices[self.local]
if l_local == -1:
self.error('Local channel, {}, not coded.'.format(self.local))
#end if
Expand Down Expand Up @@ -2037,7 +2037,8 @@ def simplify(self):
'''
dec=16
# Remove terms with coefficients equivalent to zero
chan_labels = ['s','p','d','f','g','h','i','j']
#chan_labels = ['s','p','d','f','g','h','i','k']
chan_labels = list(self.l_channels)
remove = []
for l in np.arange(self.lmax+1):
for term_idx,term in enumerate(self.components[chan_labels[l]]):
Expand Down Expand Up @@ -2244,7 +2245,6 @@ def Rs(x,dx,s,c):
#end for

return unboundedness

#end def get_unboundedness


Expand Down