WIP Transcorrelated

bin/jast_opt.py

@@ -47,6 +47,10 @@ def main():
 
     def get_params_pen():
         d = ezfio.jastrow_jast_pen
+        print(atom_map)
+        for m in atom_map:
+          print(m[0])
+          print (d[m[0]])
         return np.array([d[m[0]] for m in atom_map])
 
 
@@ -128,8 +132,8 @@ def main():
                 variance, v_err = get_variance()
                 if e is None or variance is None:
                     continue
-                energy = e + variance
-                err = sqrt(e_err*e_err+v_err*v_err)
+                energy = e #+ variance
+                err = e_err #sqrt(e_err*e_err+v_err*v_err)
                 print(" %f  %f    %f  %f  %f  %f"%(e, e_err, variance, v_err, energy, err))
                 if (energy-2.*err) > memo_energy['fmin']+thresh:
                    local_thresh = 10.*thresh

src/MAIN/vmc_test.irp.f

@@ -0,0 +1,25 @@
+program vmc_test                                                                                                                                                                               
+  real :: t1,t2
+  print *,  'Ndet=',det_num
+  print *,  'Ndet alpha beta =',det_alpha_num, det_beta_num
+  if (do_prepare) then
+    stop 'No walkers'
+  endif
+  print *,  'E_loc = ', E_loc
+  call step2
+  call ezfio_finish
+end
+
+subroutine step2
+  implicit none
+  real :: accep_rate
+  print *,  '---'
+  print *,  '<E_loc> = ', E_loc_block_walk
+  print *,  '<E_loc_2> = ', E_loc_2_block_walk
+  print *,  'w = ', block_weight
+  print *,  'Accept', accep_rate()
+  print *,  ''
+  print *,  ci_dress_vmc_block_walk
+end
+
+

src/PROPERTIES/properties_ci.irp.f

@@ -1,3 +1,15 @@
+BEGIN_PROVIDER [ double precision, psi_norm ]
+ implicit none
+  BEGIN_DOC
+  ! <1/J^2>
+  END_DOC
+  psi_norm = jast_value_inv*jast_value_inv
+
+  psi_norm_min = min(psi_norm_min,psi_norm)
+  psi_norm_max = max(psi_norm_max,psi_norm)
+  SOFT_TOUCH psi_norm_min psi_norm_max
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, ci_overlap_psidet, (size_ci_overlap_psidet) ]
   implicit none
   BEGIN_DOC
@@ -29,7 +41,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
   END_DOC
 
   integer                        :: i, j, k, l
-  double precision :: T, tmp
+  double precision :: T
 
   do k=1,det_num
     i = det_coef_matrix_rows(k)
@@ -42,7 +54,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
       T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
     enddo
     ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j)
-    ci_h_psidet(k) *= psidet_inv
+    ci_h_psidet(k) *= psi_value_inv * jast_value_inv
   enddo
 
   ci_h_psidet_min = min(ci_h_psidet_min,minval(ci_h_psidet))
@@ -217,3 +229,59 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
 END_PROVIDER
 
 
+BEGIN_PROVIDER [ double precision, ci_h_transcor_psi, (size_ci_h_transcor_psi) ]
+  implicit none
+  BEGIN_DOC
+  ! < det(i) e^{-J} |H| Psi >
+  !
+  ! Dimensions : det_num
+  END_DOC
+
+  integer                        :: i, j, k
+
+  do k=1,det_num
+    i = det_coef_matrix_rows(k)
+    j = det_coef_matrix_columns(k)
+    ci_h_transcor_psi(k) = E_loc * jast_value_inv * &
+       det_alpha_value(i)*det_beta_value(j) * psi_value_inv
+  enddo
+
+  ci_h_transcor_psi_min = min(ci_h_transcor_psi_min,minval(ci_h_transcor_psi))
+  ci_h_transcor_psi_max = max(ci_h_transcor_psi_max,maxval(ci_h_transcor_psi))
+  SOFT_TOUCH ci_h_transcor_psi_min ci_h_transcor_psi_max
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, ci_dress, (size_ci_dress) ]
+  implicit none
+  BEGIN_DOC
+  ! < det(i) e^{-J} |H| Psi >
+  !
+  ! Dimensions : det_num
+  END_DOC
+
+  integer          :: i, j, k, l
+  double precision :: T, h_psidet
+
+  do k=1,det_num
+     i = det_coef_matrix_rows(k)
+     j = det_coef_matrix_columns(k)
+     T = 0.d0
+     do l=1,elec_alpha_num
+       T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
+     enddo
+     do l=1,elec_beta_num
+       T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
+     enddo
+     h_psidet = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value(j)
+     h_psidet *= psi_value_inv * jast_value_inv
+
+     ci_dress(k) = E_loc * det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv &
+        - h_psidet
+  enddo
+
+  ci_dress_min = min(ci_dress_min,minval(ci_dress))
+  ci_dress_max = max(ci_dress_max,maxval(ci_dress))
+  SOFT_TOUCH ci_dress_min ci_dress_max
+END_PROVIDER
+