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This commit is contained in:
Anthony Scemama 2018-10-29 18:48:34 +01:00
parent 3730372ed9
commit 30ee8c1ba3
2 changed files with 2 additions and 8 deletions
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6
src/FCI/FCI.irp.f
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@ -46,7 +46,6 @@ program fci_zmq
n_det_before = 0
character*(8) :: pt2_string
double precision :: correlation_energy_ratio
double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
@ -54,11 +53,6 @@ program fci_zmq
double precision :: error(N_states)
correlation_energy_ratio = 0.d0
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
if (.True.) then ! Avoid pre-calculation of CI_energy
do while ( &

4
src/Iterations/print_summary.irp.f
View File

@ -7,7 +7,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
double precision, intent(in) :: e_(N_states), pt2_(N_states), variance_(N_states), norm_(N_states), error_(N_states)
integer :: i, k
integer :: N_states_p
character*(8) :: pt2_string
character*(9) :: pt2_string
character*(512) :: fmt
@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)