mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Merge olympe:qp2 into dev
This commit is contained in:
commit
f9a80810c3
@ -317,14 +317,25 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
enddo
|
||||
print *, 'Overlap of perturbed states:'
|
||||
print *, pt2_overlap(pt2_stoch_istate,:)
|
||||
print *, '-------'
|
||||
SOFT_TOUCH pt2_overlap
|
||||
|
||||
enddo
|
||||
FREE pt2_stoch_istate
|
||||
|
||||
! Symmetrize overlap
|
||||
do j=2,N_states
|
||||
do i=1,j-1
|
||||
pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
|
||||
pt2_overlap(j,i) = pt2_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, 'Overlap of perturbed states:'
|
||||
do k=1,N_states
|
||||
print *, pt2_overlap(k,:)
|
||||
enddo
|
||||
print *, '-------'
|
||||
|
||||
if (N_in > 0) then
|
||||
b%cur = min(N_in,b%cur)
|
||||
if (s2_eig) then
|
||||
@ -522,7 +533,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(I10, X, F11.7, X, G10.4, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, &
|
||||
print '(I10, X, F11.7, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
|
||||
pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
pt2_data % variance(pt2_stoch_istate), &
|
||||
|
Loading…
Reference in New Issue
Block a user