DMC dressing

configure.sh

@@ -9,6 +9,7 @@ mkdir -p Downloads _build
 
 cd "${QMCCHEM_PATH}"
 
+set +e
 if [[ ! -f make.config ]]
 then
   which ifort > /dev/null

src/MAIN/vmc_test.irp.f

@@ -19,7 +19,20 @@ subroutine step2
   print *,  'w = ', block_weight
   print *,  'Accept', accep_rate()
   print *,  ''
-  print *,  ci_dress_vmc_block_walk
+BEGIN_SHELL [ /usr/bin/env python2 ]
+from properties import *
+
+derivlist = []
+
+for p in properties:
+  t = """
+    if (calc_$X) then
+      PROVIDE $X_block_walk
+      PROVIDE $X_2_block_walk
+    endif
+    """
+  print t.replace("$X",p[1])
+END_SHELL
 end
 
 

src/PROPERTIES/properties_ci.irp.f

@@ -261,23 +261,17 @@ BEGIN_PROVIDER [ double precision, ci_dress, (size_ci_dress) ]
   END_DOC
 
   integer          :: i, j, k, l
-  double precision :: T, h_psidet
+  double precision :: T, h_psidet, dij, f
 
   do k=1,det_num
      i = det_coef_matrix_rows(k)
      j = det_coef_matrix_columns(k)
-     T = 0.d0
+     dij = det_alpha_value(i)*det_beta_value(j)
-     do l=1,elec_alpha_num
+     T = det_beta_lapl_sum(j)*det_alpha_value(i) + &
-       T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
+         det_alpha_lapl_sum(j)*det_beta_value(i) 
-     enddo
+     h_psidet = -0.5d0*T + E_pot * dij
-     do l=1,elec_beta_num
+     f = psi_value_inv * jast_value_inv
-       T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
+     ci_dress(k) = f*(E_loc * dij - h_psidet)
-     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))

src/det.irp.f

@@ -1637,11 +1637,28 @@ END_PROVIDER
 
 END_PROVIDER
 
+ BEGIN_PROVIDER [ double precision, det_alpha_lapl_sum, (det_alpha_num_8) ]
+&BEGIN_PROVIDER [ double precision, det_beta_lapl_sum,  (det_beta_num_8) ]
+  implicit none
+  BEGIN_DOC
+  ! Sum of Laplacian_i per spin-determinant
+  END_DOC
+  integer :: i, k
+
+  do k=1,det_alpha_num
+    det_alpha_lapl_sum(k) = sum(det_alpha_grad_lapl(4,1:elec_alpha_num,k))
+  enddo
+  do k=1,det_beta_num
+    det_beta_lapl_sum(k) = sum(det_beta_grad_lapl(4,1:elec_beta_num,k))
+  enddo
+END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, psidet_value ]
 &BEGIN_PROVIDER [ double precision, psidet_inv ]
 &BEGIN_PROVIDER [ double precision, psidet_grad_lapl, (4,elec_num_8) ]
 &BEGIN_PROVIDER [ double precision, pseudo_non_local, (elec_num) ]
+&BEGIN_PROVIDER [ double precision, CDb, (det_alpha_num_8) ]
+&BEGIN_PROVIDER [ double precision, DaC, (det_beta_num_8) ]
 
   implicit none
   BEGIN_DOC
@@ -1654,6 +1671,12 @@ END_PROVIDER
   ! Non-local component of the pseudopotentials
 
   ! Regularized 1/psi = 1/(psi + 1/psi)
+
+  ! C x D_beta
+
+  ! D_alpha^t x C
+
+  ! D_alpha^t x (C x D_beta)
   END_DOC
 
   integer, save                  :: ifirst=0
@@ -1662,15 +1685,6 @@ END_PROVIDER
     psidet_grad_lapl = 0.d0
   endif
 
-  double precision :: CDb(det_alpha_num_8)
-  double precision :: CDb_i
-  double precision :: DaC(det_beta_num_8)
-  !DIR$ ATTRIBUTES ALIGN : 32 :: DaC,CDb
-
-  ! C x D_beta
-  ! D_alpha^t x C
-  ! D_alpha^t x (C x D_beta)
-
   integer :: i,j,k, l
   integer :: i1,i2,i3,i4,det_num4
   integer :: j1,j2,j3,j4