He = np.zeros((4,4))
Hp = np.zeros((4,4))
Hep = np.zeros((4,4))
Htot = np.zeros((4,4))
PPES = np.zeros((len(rlist),4))
''' Now let's evaluate the polaritonic PES and store the values to the PPES array! '''
Hp = dh.H_p(Hp, omc)
Hep = dh.H_ep(Hep, gc)
#### Get H_e(r) and diagonlize to get the polaritonic potential energy surfaces
for i in range(0,len(rlist)):
r = rlist[i]
He = dh.H_e(He, r)
Htot = He + Hp + Hep
tmpH = np.copy(Htot)
vals, vecs = LA.eig(Htot)
idx = vals.argsort()[::1]
vals = vals[idx]
for j in range(0,4):
PPES[i,j] = vals[j]
### form spline for ground-state surface
i_spline = InterpolatedUnivariateSpline(rlist, PPES[:,1], k=3)
Fi_spline = i_spline.derivative()
g_spline = InterpolatedUnivariateSpline(rlist, PPES[:,0], k=3)
Fg_spline = g_spline.derivative()
### Htot
He = np.zeros((4, 4))
Hp = np.zeros((4, 4))
Hep = np.zeros((4, 4))
Htot = np.zeros((4, 4))
#PPES = np.zeros((len(rlist),4))
''' Now let's evaluate the polaritonic PES and store the values to the PPES array! '''
Hp = dh.H_p(Hp, omc)
Hep = dh.H_ep(Hep, gc)
#### Get H_e(r) and diagonlize to get the polaritonic potential energy surfaces
for i in range(0, len(rlist)):
r = rlist[i]
He = dh.H_e(He, r)
Htot = He + Hp + Hep
tmpH = np.copy(Htot)
vals, vecs = LA.eig(Htot)
idx = vals.argsort()[::1]
vals = vals[idx]
for j in range(0, 4):
PPES[i, j] = vals[j]
### form spline for ground-state surface
#i_spline = InterpolatedUnivariateSpline(rlist, PPES[:,1], k=3)
#Fi_spline = i_spline.derivative()
#g_spline = InterpolatedUnivariateSpline(rlist, PPES[:,0], k=3)
#Fg_spline = g_spline.derivative()