mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
PT2 overlap
This commit is contained in:
parent
5fcdbe12df
commit
0a5f3ac330
@ -317,14 +317,25 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||||
enddo
|
enddo
|
||||||
print *, 'Overlap of perturbed states:'
|
|
||||||
print *, pt2_overlap(pt2_stoch_istate,:)
|
|
||||||
print *, '-------'
|
|
||||||
SOFT_TOUCH pt2_overlap
|
SOFT_TOUCH pt2_overlap
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
FREE pt2_stoch_istate
|
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
|
if (N_in > 0) then
|
||||||
b%cur = min(N_in,b%cur)
|
b%cur = min(N_in,b%cur)
|
||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
|
Loading…
Reference in New Issue
Block a user