LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

Removed debug in connected_to_ref.irp.f

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

54
src/Dets/connected_to_ref.irp.f
View File

@ -95,9 +95,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo
i += 1
! if (i > N_det) then
! return
! endif
if (i > N_det) then
return
endif
!DIR$ FORCEINLINE
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
if (is_in_wavefunction) then
get_index_in_psi_det_sorted_bit = i
exit
! return
! exit
return
endif
endif
i += 1
if (i > N_det) then
exit
! return
! exit
return
endif
enddo
! DEBUG is_in_wf
if (is_in_wavefunction) then
degree = 1
do i=1,N_det
integer :: degree
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
exit
endif
enddo
if (degree /=0) then
stop 'pouet 1'
endif
else
do i=1,N_det
call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
if (degree == 0) then
stop 'pouet 2'
endif
enddo
endif
! if (is_in_wavefunction) then
! degree = 1
! do i=1,N_det
! integer :: degree
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! exit
! endif
! enddo
! if (degree /=0) then
! stop 'pouet 1'
! endif
! else
! do i=1,N_det
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! stop 'pouet 2'
! endif
! enddo
! endif
! END DEBUG is_in_wf
end

3
src/MRCC/mrcc.irp.f
View File

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