Commit ddf9de5c authored by Eirik F. Kjønstad's avatar Eirik F. Kjønstad
Browse files

Merge branch 'es_variational_energy' into 'development' 

Variational eom excitation energies

See merge request !1539
parents d840d505 cb32e751

changelog.md

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@@ -63,6 +63,7 @@ 
- Added EA-EOM-CC. eT-program/eT!1496

- Added fix for updating QED-HF when the geometry changes, allowing for geometry optimization. eT-program/eT!1532

- Variational lagrangian energy for CC methods is now computed and printed by default when doing mean value. eT-program/eT!1478

- Added keyword ``variational energy`` to cc response to compute variational excitation energy in eom. eT-program/eT!1539



### Structure

- Added trust-region solver and extended HF to be able to use it. eT-program/eT!1136, eT-program/eT!1271

cmake/TestseT.cmake

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@@ -289,6 +289,7 @@ add_eT_runtest(ccsd_cvs_es_frozen_hf "eT;short;ccsd;es;gs 
add_eT_runtest(ccsd_cvs_es_doubles_guess                    "eT;short;ccsd;es;gs;cvs;doubles guess")

add_eT_runtest(ccsd_os_eom_frozen_hf                        "eT;short;ccsd;es;gs;frozen hf;eom;oscillator strengths")

add_eT_runtest(ccsd_right_es_energies                       "eT;short;ccsd;es;right")

add_eT_runtest(ccsd_es_variational_energies                 "eT;short;ccsd;es;right")

add_eT_runtest(ccsd_right_es_energies_olsen                 "eT;short;ccsd;es;right;olsen")

add_eT_runtest(ccsd_right_cvs_es_energies_olsen             "eT;short;ccsd;es;cvs;right;olsen")

add_eT_runtest(ccsd_right_es_energies_imaginary             "eT;medium;ccsd;es;right;davidson;imaginary-pair")

src/engines/cc/eom_transition_moment_engine_class.F90

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@@ -119,6 +119,9 @@ contains 
      this%biorthonormalization = biorthonormalization_task()

      call this%biorthonormalization%execute(wf)



      if (input%is_keyword_present('variational energy', 'cc response')) &

         call wf%calculate_and_print_variational_es_energies()



      this%eom_transition_moments = cc_eom_transition_moments_task()

      call this%eom_transition_moments%execute(wf)

      call this%eom_transition_moments%cleanup()

src/engines/cc/lr_transition_moment_engine_class.F90

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@@ -102,6 +102,9 @@ contains 
      this%biorthonormalization = biorthonormalization_task()

      call this%biorthonormalization%execute(wf)



      if (input%is_keyword_present('variational energy', 'cc response')) &

         call wf%calculate_and_print_variational_es_energies()



      this%lr_transition_moments = cc_lr_transition_moments_task()

      call this%lr_transition_moments%execute(wf)

src/io/input/input_tool_class.F90

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@@ -336,6 +336,7 @@ contains 
                                               'polarizabilities',    &

                                               'response components', &

                                               'rotatory strength',   &

                                               'variational energy',  &

                                               'transition moments',  &

                                               'full-space transition moments'])