devel/dmc_dress/dmc_dress.irp.f

@@ -1,4 +1,4 @@
-program dmc_dress
+program diagonalize_h
  implicit none
  BEGIN_DOC
 ! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
@@ -7,30 +7,13 @@ program dmc_dress
  END_DOC
  read_wf = .True.
  touch read_wf
- call pre
  call routine
  call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
 end
 
-subroutine pre
- implicit none
- double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:)
- integer :: i
- allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1))
- left(1,1:N_det) = psi_coef(1:N_det,1)
- right(1:N_det,1) = psi_coef(1:N_det,1)
-
- tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
- res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
- print *,  'E_in = ', res(1,1)
- do i=1,N_det
- print *,  'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1)  
- enddo
-end
 subroutine routine
  implicit none
  psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
  print*,'N_det = ',N_det
- print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion
  SOFT_TOUCH psi_coef
 end

devel/dmc_dress/dress.py

@@ -1,40 +0,0 @@
-#!/usr/bin/env python
-
-import numpy as np
-import subprocess
-import sys
-import os
-
-QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
-
-sys.path.insert(0,QP_PATH)
-
-from ezfio import ezfio
-
-def read_hamiltonian(inp):
-    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
-    inside = None
-    h = []
-    s = []
-    norm = None
-    for line in text.splitlines():
-       line = str(line)
-       print (line)
-       if "Psi_norm :" in line:
-           norm = float(line.split()[3])
-       if "]" in line:
-           inside = None
-       if inside == "H":
-          data = line.split()
-          h.append(float(data[3]))
-       elif "Ci_dress" in line:
-           inside = "H"
-    h = np.array(h)/norm
-
-    return h
-
-
-h = read_hamiltonian(sys.argv[1])
-ezfio.set_file(sys.argv[1])
-ezfio.set_dmc_dress_dmc_delta_h(h)
-print(h)

devel/dmc_dress/dressing_vector.irp.f

@@ -3,30 +3,21 @@
  implicit none
  BEGIN_DOC
  ! \Delta_{state-specific}. \Psi
- ! Diagonal element is divided by 2 because Delta = D + D^t
  END_DOC
 
  integer :: i,ii,k,j, l
  double precision :: f, tmp
- double precision, allocatable :: delta(:)
+ double precision, external :: u_dot_v
-
+ logical, external :: detEq
- allocate(delta(N_det))
- delta(1:N_det) = dmc_delta_h(1:N_det)
-
- call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
 
  dressing_column_h(:,:) = 0.d0
  dressing_column_s(:,:) = 0.d0
 
  l = dressed_column_idx(1)
  do j = 1, n_det
-   if (j == l) cycle
+   dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
-   dressing_column_h(j,1)  = delta(j) 
+   dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
-   dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
  enddo
- dressing_column_h(l,1) += delta(l) 
- dressing_column_h(l,1) *= 0.5d0
-
 END_PROVIDER