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PT2 overlap

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This commit is contained in:
Anthony Scemama 2020-09-03 18:12:58 +02:00
parent 5fcdbe12df
commit 0a5f3ac330
1 changed files with 14 additions and 3 deletions
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17
src/cipsi/pt2_stoch_routines.irp.f
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@ -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