1
0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-11-08 23:23:42 +01:00

Compare commits

..

5 Commits

Author SHA1 Message Date
e153c88f62 Add dress.py 2021-07-31 03:19:16 +02:00
ef9028dcd7 diag saves wf 2021-07-31 03:18:28 +02:00
6d5ec01e01 dmc_dress OK 2021-07-31 02:54:38 +02:00
47b41fd82d Dressing OK 2021-07-31 01:17:07 +02:00
e9bd3ee096 Fixed dressing 2021-07-30 00:57:03 +02:00
3 changed files with 71 additions and 5 deletions

View File

@ -1,4 +1,4 @@
program diagonalize_h
program dmc_dress
implicit none
BEGIN_DOC
! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
@ -7,13 +7,30 @@ program diagonalize_h
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

40
devel/dmc_dress/dress.py Executable file
View File

@ -0,0 +1,40 @@
#!/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)

View File

@ -3,21 +3,30 @@
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, external :: u_dot_v
logical, external :: detEq
double precision, allocatable :: delta(:)
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
dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
if (j == l) cycle
dressing_column_h(j,1) = delta(j)
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