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integer, dimension(maxprop_par) | lu_pw_dipoles = 0 |
| File units holding partial wave dipoles from rsolve. More...
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integer, dimension(maxprop_par) | nset_pw_dipoles = 0 |
| Set number of dipoles on each unit. More...
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character(len=11) | format_pw_dipoles = 'FORMATTED' |
| Partial wave dipoles file format. More...
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integer | output_style = 0 |
| Choose output file style for randomly oriented molecule observables. 0 = All states in a single file. 1 = A file for each (ion state, neutral state) pair. More...
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integer | iprint = 0 |
| The higher the number the more is written to iwrite. More...
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integer | iwrite = 6 |
| Destination for writing calculation details.
More...
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real(idp) | first_ip = 0._idp |
| Allows adjustment of 1st Ip. If zero calculated Ip is used. More...
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real(idp) | ion_charge = 1._idp |
| Charge of ionized molecule. More...
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integer | no_ion_states = 0 |
| No of ion states for which to calculate randomly oriented observables. More...
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integer | no_neutral_states = 0 |
| No of neutral states for which to calculate randomly oriented observables. More...
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integer, dimension(:), allocatable | select_ion_states |
| Define subset of ion states for which to calculate randomly oriented observables. More...
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integer, dimension(:), allocatable | select_neutral_states |
| Define subset of neutrals states for which to calculate randomly oriented observables.
More...
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logical | calc_oriented_observables = .false. |
| Controls calculation of oriented obsesrvables. If .true. namelist orient nust be supplied. More...
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logical | smooth = .false. |
| Controls gaussian smoothing of dipoles. If .true. namelist smooth must be supplied. More...
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character(len=3) | point_group = '' |
| Not used currently. More...
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type(moments) | dipoles |
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integer, dimension(2) | ngrdproj = [ 31, 4 ] |
| No. of photoelectron direction points (no_theta, no_phi) More...
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integer, dimension(3) | ngrdalign = [ 1, 1, 1 ] |
| No. of orientation (no_alpha, no_beta, no_gamma) points. More...
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integer | neutral_state |
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real(idp), dimension(6) | euler_angle_limits = [ 0._idp, 0._idp, 0._idp, 360._idp, 180._idp, 360._idp ] |
| Defines the angular range for the molecular orientation. More...
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real(idp), dimension(4) | scat_angle_limits = [ 0._idp, 0._idp, 180._idp, 360._idp ] |
| Defines the angular range for the photoelectron. More...
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logical | legacy_input |
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integer | ierr |
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integer | i |
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character(len=1000) | line |
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integer | no_ion_states_all |
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integer | no_neutral_states_all |
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integer, dimension(:), allocatable | tmp_arr1 |
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integer, dimension(:), allocatable | tmp_arr2 |
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logical | use_exp_ip |
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real(idp) | calc_1st_ip |
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complex(idp), dimension(:,:), allocatable | u |
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complex(idp), dimension(:,:), allocatable | u1 |
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integer | lmax |
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type(moments) | cmp_dipoles |
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real(idp), dimension(:,:,:), allocatable | xsec |
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real(idp), dimension(:,:,:), allocatable | beta_1 |
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real(idp), dimension(:,:,:), allocatable | beta_2l |
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real(idp), dimension(:,:,:), allocatable | beta_2c |
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integer | no_ion_states_orient = 0 |
| No of ion states for which to calculate oriented observables. More...
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integer | no_neutral_states_orient = 0 |
| No of neutral states for which to calculate oriented observables. More...
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integer, dimension(:), allocatable | select_ion_states_orient |
| Define subset of ion states for which to calculate oriented observables. More...
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integer, dimension(:), allocatable | select_neutral_states_orient |
| Define subset of neutral states for which to calculate oriented observables. More...
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logical | calc_mol_frame_observables = .true. |
| Controls calculation of molecular frame observables (alpha = beta = gamma = 0) More...
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logical | calc_lab_frame_observables = .false. |
| Controls calculation of lab frame observables. More...
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logical | write_dipoles = .false. |
| Controls writing of Energy-angle form of the dipoles. More...
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integer | no_channels |
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integer | no_components |
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integer | no_energies |
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integer | ien |
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integer | ion |
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integer | ine |
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integer | j |
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integer | l |
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integer | m |
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integer | no_alpha |
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integer | no_beta |
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integer | no_gamma |
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integer | no_euler |
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integer | no_theta_phi |
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integer | iangle |
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integer | ia |
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integer | ib |
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integer | ig |
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complex(idp), dimension(:,:,:), allocatable | mfdip |
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complex(idp), dimension(:,:,:,:), allocatable | lfdip |
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complex(idp), dimension(:,:), allocatable | ylm |
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real(idp), dimension(:,:,:), allocatable | mfpad |
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real(idp), dimension(:,:,:,:), allocatable | lfpad |
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real(idp), dimension(:), allocatable | grid_alpha |
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real(idp), dimension(:), allocatable | grid_beta |
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real(idp), dimension(:), allocatable | grid_gamma |
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