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quantum_package
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Print error in configure for travis

This commit is contained in:
Anthony Scemama 2015-12-11 15:09:19 +01:00
parent ffaa461afc
commit 9c94916ad1
2 changed files with 5 additions and 5 deletions
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4
configure vendored
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@ -196,8 +196,8 @@ def check_output(*popenargs, **kwargs):
cmd = popenargs[0]
error = subprocess.CalledProcessError(retcode, cmd)
error.output = output
# print output
# print unused_err
print output
print unused_err
raise error
return output

6
plugins/Perturbation/pt2_equations.irp.f
View File

@ -123,8 +123,8 @@ subroutine pt2_moller_plesset ($arguments)
call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
if (degree == 2) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = (Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2)) - &
(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + &
(Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2))
delta_e = 1.d0/delta_e
else if (degree == 1) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
@ -142,7 +142,7 @@ subroutine pt2_moller_plesset ($arguments)
i_H_psi_array(:) = 0.d0
h = 0.d0
endif
do i =1,n_st
do i =1,N_st
H_pert_diag(i) = h
c_pert(i) = i_H_psi_array(i) *delta_e
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)