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This commit is contained in:
Anthony Scemama 2017-09-14 17:20:42 +02:00
parent 07c7804658
commit f07790632d
1 changed files with 3 additions and 3 deletions
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6
plugins/mrcepa0/mrcepa0_general.irp.f
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@ -38,12 +38,12 @@ subroutine run(N_st,energy)
do while (delta_E > thresh_mrcc) do while (delta_E > thresh_mrcc)
iteration += 1 iteration += 1
print *, '===============================================' print *, '==============================================='
print *, 'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max print *, 'Iteration', iteration, '/', n_it_mrcc_max
print *, '===============================================' print *, '==============================================='
print *, '' print *, ''
E_old = sum(ci_energy_dressed(1:N_states)) E_old = sum(ci_energy_dressed(1:N_states))
do i=1,N_st do i=1,N_st
call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy") call write_double(6,ci_energy_dressed(i),"Energy")
enddo enddo
call diagonalize_ci_dressed(lambda) call diagonalize_ci_dressed(lambda)
E_new = sum(ci_energy_dressed(1:N_states)) E_new = sum(ci_energy_dressed(1:N_states))
@ -61,7 +61,7 @@ subroutine run(N_st,energy)
exit exit
endif endif
enddo enddo
call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy") call write_double(6,ci_energy_dressed(1),"Final energy")
endif endif
energy(1:N_st) = ci_energy_dressed(1:N_st) energy(1:N_st) = ci_energy_dressed(1:N_st)
end end