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Removed debug in connected_to_ref.irp.f

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This commit is contained in:
Anthony Scemama 2015-04-10 00:44:12 +02:00
parent b5b211aaea
commit 8bb2c8c898
2 changed files with 29 additions and 28 deletions
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54
src/Dets/connected_to_ref.irp.f
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@ -95,9 +95,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo enddo
i += 1 i += 1
! if (i > N_det) then if (i > N_det) then
! return return
! endif endif
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref) do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
@ -116,39 +116,39 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo enddo
if (is_in_wavefunction) then if (is_in_wavefunction) then
get_index_in_psi_det_sorted_bit = i get_index_in_psi_det_sorted_bit = i
exit ! exit
! return return
endif endif
endif endif
i += 1 i += 1
if (i > N_det) then if (i > N_det) then
exit ! exit
! return return
endif endif
enddo enddo
! DEBUG is_in_wf ! DEBUG is_in_wf
if (is_in_wavefunction) then ! if (is_in_wavefunction) then
degree = 1 ! degree = 1
do i=1,N_det ! do i=1,N_det
integer :: degree ! integer :: degree
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int) ! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then ! if (degree == 0) then
exit ! exit
endif ! endif
enddo ! enddo
if (degree /=0) then ! if (degree /=0) then
stop 'pouet 1' ! stop 'pouet 1'
endif ! endif
else ! else
do i=1,N_det ! do i=1,N_det
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int) ! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then ! if (degree == 0) then
stop 'pouet 2' ! stop 'pouet 2'
endif ! endif
enddo ! enddo
endif ! endif
! END DEBUG is_in_wf ! END DEBUG is_in_wf
end end

3
src/MRCC/mrcc.irp.f
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@ -55,11 +55,12 @@ subroutine run_mrcc
print *, '===========================' print *, '==========================='
print *, '' print *, ''
E_old = sum(ci_energy_dressed) E_old = sum(ci_energy_dressed)
call diagonalize_ci_dressed
call write_double(6,ci_energy_dressed(1),"MRCC energy") call write_double(6,ci_energy_dressed(1),"MRCC energy")
call diagonalize_ci_dressed
E_new = sum(ci_energy_dressed) E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old) delta_E = dabs(E_new - E_old)
enddo enddo
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_energy(ci_energy_dressed(1)) call ezfio_set_mrcc_energy(ci_energy_dressed(1))
! call save_wavefunction ! call save_wavefunction