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@ -1,4 +1,4 @@
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program diagonalize_h
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program dmc_dress
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implicit none
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BEGIN_DOC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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@ -7,13 +7,30 @@ program diagonalize_h
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END_DOC
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read_wf = .True.
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touch read_wf
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call pre
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call routine
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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subroutine pre
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implicit none
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double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:)
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integer :: i
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allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1))
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left(1,1:N_det) = psi_coef(1:N_det,1)
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right(1:N_det,1) = psi_coef(1:N_det,1)
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tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
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res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
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print *, 'E_in = ', res(1,1)
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do i=1,N_det
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print *, 'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1)
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enddo
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end
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subroutine routine
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implicit none
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psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
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print*,'N_det = ',N_det
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print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion
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SOFT_TOUCH psi_coef
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end
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40
devel/dmc_dress/dress.py
Executable file
40
devel/dmc_dress/dress.py
Executable file
@ -0,0 +1,40 @@
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#!/usr/bin/env python
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import numpy as np
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import subprocess
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import sys
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import os
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QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
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sys.path.insert(0,QP_PATH)
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from ezfio import ezfio
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def read_hamiltonian(inp):
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text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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inside = None
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h = []
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s = []
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norm = None
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for line in text.splitlines():
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line = str(line)
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print (line)
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if "Psi_norm :" in line:
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norm = float(line.split()[3])
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if "]" in line:
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inside = None
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if inside == "H":
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data = line.split()
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h.append(float(data[3]))
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elif "Ci_dress" in line:
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inside = "H"
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h = np.array(h)/norm
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return h
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h = read_hamiltonian(sys.argv[1])
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ezfio.set_file(sys.argv[1])
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ezfio.set_dmc_dress_dmc_delta_h(h)
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print(h)
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@ -3,21 +3,30 @@
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implicit none
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BEGIN_DOC
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! \Delta_{state-specific}. \Psi
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! Diagonal element is divided by 2 because Delta = D + D^t
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END_DOC
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integer :: i,ii,k,j, l
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double precision :: f, tmp
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double precision, external :: u_dot_v
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logical, external :: detEq
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double precision, allocatable :: delta(:)
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allocate(delta(N_det))
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delta(1:N_det) = dmc_delta_h(1:N_det)
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call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
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dressing_column_h(:,:) = 0.d0
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dressing_column_s(:,:) = 0.d0
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l = dressed_column_idx(1)
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do j = 1, n_det
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dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
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dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
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if (j == l) cycle
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dressing_column_h(j,1) = delta(j)
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dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
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enddo
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dressing_column_h(l,1) += delta(l)
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dressing_column_h(l,1) *= 0.5d0
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END_PROVIDER
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