LCPQ/quantum_package
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Minor fix

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This commit is contained in:
Anthony Scemama 2018-05-23 10:26:02 +02:00
parent 446774df08
commit e4dfaa20bd
2 changed files with 8 additions and 8 deletions
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12
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -19,14 +19,14 @@ subroutine run
double precision :: E_CI_before, relative_error, absolute_error, eqt
allocate (pt2(N_states))
call diagonalize_CI()
pt2 = 0.d0
! call diagonalize_CI()
pt2(:) = 0.d0
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
E_CI_before = psi_energy(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = 1.d-9
absolute_error = 1.d-9
threshold_generators = 1.d0
relative_error = 1.d-3
absolute_error = 1.d-5
call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
print *, 'Final step'
print *, 'N_det = ', N_det

4
src/Utils/map_functions.irp.f
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@ -101,8 +101,8 @@ subroutine map_load_from_disk(filename,map)
k = map % consolidated_idx (i+2_8)
l = map % consolidated_idx (i+1_8)
n_elements = int(k - l, 4)
key_p => map % consolidated_key (l:l+n_elements)
value_p => map % consolidated_value ( l:l+n_elements )
key_p => map % consolidated_key (l:l+n_elements-1)
value_p => map % consolidated_value ( l:l+n_elements-1 )
map % map(i) % key => key_p
map % map(i) % value => value_p
map % map(i) % sorted = .True.