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Merge pull request #191 from Ydrnan/qp2_dev

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output print dipole for n_states >= 1 + read_wf true
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Anthony Scemama 2022-03-16 13:42:42 +01:00 committed by GitHub
commit b70ae8dc58
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2 changed files with 14 additions and 3 deletions
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15
src/determinants/dipole_moments.irp.f
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@ -57,11 +57,20 @@ END_PROVIDER
subroutine print_dipole_moments subroutine print_dipole_moments
implicit none implicit none
integer :: i
print*, '' print*, ''
print*, '' print*, ''
print*, '****************************************' print*, '****************************************'
print*, 'x_dipole_moment = ',x_dipole_moment write(*,'(A10)',advance='no') ' State : '
print*, 'y_dipole_moment = ',y_dipole_moment do i = 1,N_states
print*, 'z_dipole_moment = ',z_dipole_moment write(*,'(i16)',advance='no') i
end do
write(*,*) ''
write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
!print*, 'x_dipole_moment = ',x_dipole_moment
!print*, 'y_dipole_moment = ',y_dipole_moment
!print*, 'z_dipole_moment = ',z_dipole_moment
print*, '****************************************' print*, '****************************************'
end end

2
src/tools/print_dipole.irp.f
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@ -1,5 +1,7 @@
program print_dipole program print_dipole
implicit none implicit none
read_wf = .True.
TOUCH read_wf
call print_dipole_moments call print_dipole_moments
end end