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wrong ezfio variables were set

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This commit is contained in:
Yann Garniron 2018-02-26 14:18:49 +01:00
parent bd767bbb36
commit 2dc927f80a
1 changed files with 3 additions and 3 deletions
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6
plugins/dress_zmq/dress_general.irp.f
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@ -27,7 +27,7 @@ subroutine run(N_st,energy)
enddo enddo
SOFT_TOUCH psi_coef ci_energy_dressed SOFT_TOUCH psi_coef ci_energy_dressed
call write_double(6,ci_energy_dressed(1),"Final dress energy") call write_double(6,ci_energy_dressed(1),"Final dress energy")
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1)) call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
call save_wavefunction call save_wavefunction
else else
E_new = 0.d0 E_new = 0.d0
@ -53,7 +53,7 @@ subroutine run(N_st,energy)
call write_double(6,delta_E,"delta_E") call write_double(6,delta_E,"delta_E")
delta_E = dabs(delta_E) delta_E = dabs(delta_E)
call save_wavefunction call save_wavefunction
call ezfio_set_mrcepa0_energy(ci_energy_dressed(1)) call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
if (iteration >= n_it_dress_max) then if (iteration >= n_it_dress_max) then
exit exit
endif endif
@ -128,7 +128,7 @@ subroutine run_pt2(N_st,energy)
print *, 'E+PT2 = ', energy+pt2 print *, 'E+PT2 = ', energy+pt2
print *, '-----' print *, '-----'
call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1)) call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
end end