changed some radiis for DFT

src/becke_numerical_grid/integration_radial.irp.f

@@ -64,7 +64,7 @@
  enddo
 
  ! Ga-Kr
- do i = 31, 36
+ do i = 31, 100
   alpha_knowles(i) = 7.d0
  enddo
 

src/casscf/casscf.irp.f

@@ -78,8 +78,6 @@ program casscf
      enddo
     endif
   endif
-  generators_type = "CAS"
-  touch generators_type
   read_wf = .False.
   touch read_wf 
   pt2_max = 0.015d0

src/casscf/cipsi_routines.irp.f

@@ -19,6 +19,9 @@ subroutine run_cipsi_scf
     print*,''
     call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
     call write_double(6,pt2_max,'PT2 MAX = ')
+   !call cisd_guess_wf
+    generators_type = "CAS"
+    touch generators_type
     call run_stochastic_cipsi
     call change_orb_cipsi(converged,iteration,energy)
     if(iteration.gt.n_it_scf_max.and..not.converged)then

src/casscf/cisd_routine.irp.f

@@ -14,6 +14,22 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
  call change_orb_cisd(converged,iteration,energy,thr)
 end
 
+
+subroutine cisd_guess_wf
+ implicit none 
+ call only_act_bitmask
+ N_det = N_det_generators
+ psi_coef = psi_coef_generators
+ psi_det  = psi_det_generators
+ touch  N_det psi_coef psi_det
+ generators_type = "HF"
+ touch generators_type
+ call run_cisd
+ touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted
+end
+
+
+
 subroutine change_orb_cisd(converged,iteration,energy,thr)
  implicit none 
  double precision, intent(in) :: thr

src/casscf/densities.irp.f

@@ -56,7 +56,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
       uu = list_act(u)
       do t = 1, n_act_orb
        tt = list_act(t)
-       P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
+!      P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
+       P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
       enddo
      enddo 
     enddo

src/dft_utils_in_r/mo_in_r.irp.f

@@ -32,6 +32,7 @@
  ! k = 1 : x, k= 2, y, k  3, z
  END_DOC
  integer :: m
+ print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
  mos_grad_in_r_array = 0.d0
  do m=1,3
   call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)

src/nuclei/atomic_radii.irp.f

@@ -50,7 +50,58 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
  slater_bragg_radii(33)  = 1.15d0
  slater_bragg_radii(34)  = 1.15d0
  slater_bragg_radii(35)  = 1.15d0
- slater_bragg_radii(36)  = 1.15d0
+ slater_bragg_radii(36)  = 1.10d0
+
+ slater_bragg_radii(37)  = 2.35d0
+ slater_bragg_radii(38)  = 2.00d0
+ slater_bragg_radii(39)  = 1.80d0
+ slater_bragg_radii(40)  = 1.55d0
+ slater_bragg_radii(41)  = 1.45d0
+ slater_bragg_radii(42)  = 1.45d0
+ slater_bragg_radii(43)  = 1.35d0
+ slater_bragg_radii(44)  = 1.30d0
+ slater_bragg_radii(45)  = 1.35d0
+ slater_bragg_radii(46)  = 1.40d0
+ slater_bragg_radii(47)  = 1.60d0
+ slater_bragg_radii(48)  = 1.55d0
+ slater_bragg_radii(49)  = 1.55d0
+ slater_bragg_radii(50)  = 1.45d0
+ slater_bragg_radii(51)  = 1.45d0
+ slater_bragg_radii(52)  = 1.40d0
+ slater_bragg_radii(53)  = 1.40d0
+ slater_bragg_radii(54)  = 1.40d0
+ slater_bragg_radii(55)  = 2.60d0
+ slater_bragg_radii(56)  = 2.15d0
+ slater_bragg_radii(57)  = 1.95d0
+ slater_bragg_radii(58)  = 1.85d0
+ slater_bragg_radii(59)  = 1.85d0
+ slater_bragg_radii(60)  = 1.85d0
+ slater_bragg_radii(61)  = 1.85d0
+ slater_bragg_radii(62)  = 1.85d0
+ slater_bragg_radii(63)  = 1.85d0
+ slater_bragg_radii(64)  = 1.80d0
+ slater_bragg_radii(65)  = 1.75d0
+ slater_bragg_radii(66)  = 1.75d0
+ slater_bragg_radii(67)  = 1.75d0
+ slater_bragg_radii(68)  = 1.75d0
+ slater_bragg_radii(69)  = 1.75d0
+ slater_bragg_radii(70)  = 1.75d0
+ slater_bragg_radii(71)  = 1.75d0
+ slater_bragg_radii(72)  = 1.55d0
+ slater_bragg_radii(73)  = 1.45d0
+ slater_bragg_radii(74)  = 1.35d0
+ slater_bragg_radii(75)  = 1.30d0
+ slater_bragg_radii(76)  = 1.30d0
+ slater_bragg_radii(77)  = 1.35d0
+ slater_bragg_radii(78)  = 1.35d0
+ slater_bragg_radii(79)  = 1.35d0
+ slater_bragg_radii(80)  = 1.50d0
+ slater_bragg_radii(81)  = 1.90d0
+ slater_bragg_radii(82)  = 1.75d0
+ slater_bragg_radii(83)  = 1.60d0
+ slater_bragg_radii(84)  = 1.90d0
+ slater_bragg_radii(85)  = 1.50d0
+ slater_bragg_radii(86)  = 1.50d0
 
 END_PROVIDER