Test

bin/to_ezfio.py

@@ -101,6 +101,9 @@ def write_ezfioFile(res,filename):
 
   MoTag = res.mo_types[-1]
   try:
+    newocc = [0. for i in range(mo_tot_num)]
+    while len(res.occ_num[MoTag]) < mo_tot_num:
+      res.occ_num[MoTag].append(newmo)
     ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
   except:
     pass

src/eplf_function.irp.f

@@ -10,6 +10,7 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
 !N = 0.1
 !eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
  eplf_gamma = density_value_p * eps
+!eplf_gamma = 1.e10
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]

src/test_1d.irp.f

@@ -10,9 +10,9 @@ subroutine run
  point(1) = 0.
  point(2) = 0.
  integer :: i
- do i=- 60,40
+ do i=0,40
   point(3) = real(i)/10.
   TOUCH point
-  print *,  point(3), eplf_value_p, eplf_gamma
+  print *,  point(3), eplf_value_p, eplf_up_up, eplf_up_dn
  enddo
 end