Rewrote qmc_e_curve

devel/dmc_dress/dressing_vector.irp.f

@@ -29,6 +29,14 @@
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, dressing_delta, (1,1) ]
+ implicit none
+ BEGIN_DOC
+ ! TODO
+ END_DOC
+ stop 'dressing_delta not implemented'
+END_PROVIDER
+
 
 
 BEGIN_PROVIDER [ double precision, dmc_delta_htc , (n_det) ]

devel/qmcchem/qmc_e_curve.irp.f

@@ -1,19 +1,42 @@
 program e_curve
   use bitmasks
   implicit none
-  integer :: i,j,k, kk, nab, m, l
+  integer :: i,j,k, nab, m, l
-  double precision :: norm, E, hij, num, ci, cj
+  double precision :: norm 
   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
 
-  double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
+  do while (N_det > 1)
-  double precision, allocatable  :: u_0(:,:), v_0(:,:)
+    nab = n_det_alpha_unique+n_det_beta_unique
-
 
     norm_sort(0) = 0.d0
     iorder(0) = 0
@@ -29,36 +52,18 @@ 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=0,nab
+    do j=1,nab
       i = iorder(j)
-    if (i<0) then
+      if ((i<0).and.(nb>1)) 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
+      else if ((i>0).and.(na>1)) then
         na -= 1
         do k=1,n_det
           if (psi_bilinear_matrix_rows(k) ==  i) then
@@ -66,9 +71,10 @@ program e_curve
           endif
         enddo
       endif
-    if (thresh > norm_sort(j)) then
+      if (thresh < norm_sort(j)) then
-      cycle
+        exit
       endif
+    enddo
 
     do k=1,N_states
       psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k)
@@ -76,18 +82,18 @@ program e_curve
     enddo
     TOUCH psi_det psi_coef
 
-    m = 0
+    psi_det = psi_det_sorted
-    do k=1,n_det
+    psi_coef = psi_coef_sorted
-     if (psi_bilinear_matrix_values(k,1) /= 0.d0) then
+
-      m = m+1
+    do m=1,n_det
-     endif
+     if (psi_coef_sorted(m,1) == 0.d0) exit
     enddo
 
-    if (m == 0) then
+    N_det = m-1
-       exit
+    TOUCH psi_det psi_coef N_det
-    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 + &
@@ -97,9 +103,10 @@ program e_curve
 
       double precision :: u_dot_u
       norm = dsqrt(u_dot_u(psi_coef(1,1),N_det))
-    print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, m, &
+      print '(E9.1,2X,I8,I8,I8,2X,F10.2,2X,F10.8,2X,F15.10)',  thresh, N_det, &
-      cost,  norm, psi_energy(1)
+        na, nb, cost,  norm, psi_energy(1) + nuclear_repulsion
       thresh = thresh * dsqrt(10.d0)
+    endif
   enddo
   print *,  '=========================================================='
 

devel/trexio/uninstall

@@ -14,7 +14,7 @@ scripts_list="qp_import_trexio.py"
 # ${QP_ROOT}/scripts/ directory.
 for i in $scripts_list
 do
-  find ${QP_ROOT}/scripts/$i -type l -delete
+  find ${QP_ROOT}/scripts/$i -type l -delete || :
 done