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Merged
merged 8 commits into from
Jan 5, 2024
Merged

First version for calculating the transition matrix elements between … #2

merged 8 commits into from
Jan 5, 2024

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fmoramore
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…bound states.

It only works for transitions between M=0 states, and the filename is fixed.

@fmoramore
First version for calculating the transition matrix elements between …
e01d5dc 
…bound states.

It only works for transitions between M=0 states, and the filename is fixed.
@fmoramore fmoramore closed this Dec 20, 2023
@fmoramore fmoramore reopened this Dec 20, 2023
@serguei-patchkovskii
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Some comments:

  1. Variable wt_tme breaks naming conventions: all variables with the prefix wt_ are expected to be imported from wavefunction_tools.f90

  2. The code segment:

if (wt_tme.and.wt_enable_memory_caches(1).and.(cap_name=="none")) then call wt_transition_matrix_elements(wt_tme,iu_tme) else stop 'spherical_tdse%input_error - wt_tme' end if

contains a logic error - if transition matrix elements are not calculated, it crashes the program.

  1. subroutine wt_transition_matrix_elements duplicated code for the internal subroutines in wt_dipole. Since these are used in more than one place now, they should be made module subroutines, and called from both places.

Otherwise, it's good.

@fmoramore
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  1. I will move it to wavefuction_tools.f90 then
  2. And also move the logic here
  3. I will make them subroutines in wavefunction_tools.f90 then!
    Will re-commit as soon as possible

fmoramore and others added 6 commits December 21, 2023 16:41
@fmoramore
Implemented new logic and moved wt_tme
02f4d33 
I have changed the logic for the transition matrix element routine, and moved wt_tme to wavefunction_tools.f90
@fmoramore
Moved wt_tme and removed logic
b077a9c 
I have moved wt_tme and the logic to wavefunction_tools.f90 leaving just the call
@fmoramore
Update wavefunction_tools.f90
52e28de
@fmoramore
Example input file for transition matrix elements
f3ed897
@fmoramore
Corrected m loop to avoid extra 0 rows
5f7a7c2 
Fixed :: removed an extra - sign in the loop_m_right loop, avoiding the calculation of extra 0 rows.
Cleanup of the transition-dipoles addition
8580e92 
Cleaned-up transition-dipoles code, to conform with the common style.
Added a test case (hydrogen_TME.inp). Additionally, performed a minor
cleanup of the RCS strings embedded in the sources.
@serguei-patchkovskii
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I've made some style changes and added a functioning test case. I've also modified the output format to include state energies (because I assume you need them anyways).
Please check whether anything got broken in the process!

@fmoramore
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Changes are perfect! I think it is ready to be merged.

@serguei-patchkovskii serguei-patchkovskii merged commit 5fe1b9e into main Jan 5, 2024
@serguei-patchkovskii serguei-patchkovskii deleted the transition_matrix_elements_v1 branch January 5, 2024 08:33
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@fmoramore @serguei-patchkovskii