devel/qmcchem/qmc_e_curve.irp.f

@@ -1,42 +1,19 @@
 program e_curve
   use bitmasks
   implicit none
-  integer :: i,j,k, nab, m, l
+  integer :: i,j,k, kk, nab, m, l
-  double precision :: norm 
+  double precision :: norm, E, hij, num, ci, cj
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
+  double precision :: e_0(N_states)
   PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
 
-
-  if (.not.read_wf) then
-    stop 'Please set read_wf to true'
-  endif
-
-  PROVIDE psi_bilinear_matrix_values nuclear_repulsion
-
-  if (.True.) then
-    print *,  ''
-    print *,  'Energy: ', psi_energy(1)+nuclear_repulsion
-  endif
-  print *,  ''
-  print *,  '=============================='
-  print *,  'Energies at different cut-offs'
-  print *,  '=============================='
-  print *,  ''
-  print *,  '=============================================================================='
-
-  print '(A8,2X,A8,A8,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Na', 'Nb', 'Cost', 'Norm', 'E'
-  print *,  '=============================================================================='
-  double precision :: thresh
-  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
-  integer :: na, nb
-
   nab = n_det_alpha_unique+n_det_beta_unique
   allocate ( norm_sort(0:nab), iorder(0:nab) )
-  thresh = 1.d-8
 
-  do while (N_det > 1)
+  double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
-    nab = n_det_alpha_unique+n_det_beta_unique
+  double precision, allocatable  :: u_0(:,:), v_0(:,:)
+
 
   norm_sort(0) = 0.d0
   iorder(0) = 0
@@ -52,18 +29,36 @@ program e_curve
 
   call dsort(norm_sort(1),iorder(1),nab)
 
+  if (.not.read_wf) then
+    stop 'Please set read_wf to true'
+  endif
+
+  PROVIDE psi_bilinear_matrix_values nuclear_repulsion
+
+  print *,  ''
+  print *,  '=============================='
+  print *,  'Energies at different cut-offs'
+  print *,  '=============================='
+  print *,  ''
+  print *,  '=========================================================='
+  print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)',  'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
+  print *,  '=========================================================='
+  double precision :: thresh
+  integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
+  integer :: na, nb
+  thresh = 1.d-10
   na = n_det_alpha_unique
   nb = n_det_beta_unique
-    do j=1,nab
+  do j=0,nab
     i = iorder(j)
-      if ((i<0).and.(nb>1)) then
+    if (i<0) then
       nb -= 1
       do k=1,n_det
         if (psi_bilinear_matrix_columns(k) == -i) then
           psi_bilinear_matrix_values(k,1) = 0.d0
         endif
       enddo
-      else if ((i>0).and.(na>1)) then
+    else
       na -= 1
       do k=1,n_det
         if (psi_bilinear_matrix_rows(k) ==  i) then
@@ -71,10 +66,9 @@ program e_curve
         endif
       enddo
     endif
-      if (thresh < norm_sort(j)) then
+    if (thresh > norm_sort(j)) then
-        exit
+      cycle
     endif
-    enddo
 
     do k=1,N_states
       psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
@@ -82,18 +76,18 @@ program e_curve
     enddo
     TOUCH psi_det psi_coef
 
-    psi_det = psi_det_sorted
+    m = 0
-    psi_coef = psi_coef_sorted
+    do k=1,n_det
-
+     if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
-    do m=1,n_det
+      m = m+1
-     if (psi_coef_sorted(m,1) == 0.d0) exit
+     endif
     enddo
 
-    N_det = m-1
+    if (m == 0) then
-    TOUCH psi_det psi_coef N_det
+       exit
+    endif
+    E = E_0(1) + nuclear_repulsion
 
-    ! Avoid providing psi_energy 
-    if (.True.) then
     double precision :: cost0, cost
     cost0 = elec_alpha_num**3 + elec_beta_num**3
     cost = (na-1) * elec_alpha_num**2 + &
@@ -103,10 +97,9 @@ program e_curve
 
     double precision :: u_dot_u
     norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
-      print '(E9.1,2X,I8,I8,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, N_det, &
+    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, m, &
-        na, nb, cost,  norm, psi_energy(1) + nuclear_repulsion
+      cost,  norm, psi_energy(1)
     thresh = thresh * dsqrt(10.d0)
-    endif
   enddo
   print *,  '=========================================================='