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Excited states solver#437

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Gabrielgerez wants to merge 25 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom Gabrielgerez:excited_states_solverGabrielgerez/mrchem:excited_states_solverCopy head branch name to clipboard

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Commits on Jan 19, 2023

• Add solver for excited states, compiling but not running

  Gabrielgerez

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  711822c

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• excited state solver running and converging to a number

  Gabrielgerez

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  ddd7dd3

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• Computing correct first excited energy of a

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  80ff2be

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• fix bracket typo

  Gabrielgerez

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  036a27a

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• Use trace() instead of digonal().sum() in computeOmega

  Gabrielgerez

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  c405bd4

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• Only ever compute gamma, keep update schemes for future reference

  Gabrielgerez

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  ab269cc

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• clang format

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  9555d82

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• Add two state solver, seg faults

  Gabrielgerez

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  7862bf9

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• fix rebase error

  Gabrielgerez

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  4f24833

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• Generalize to multiple states, converges for single state but doesn't exit scf properly

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  3ac4c47

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• Can properly converge 3 states in one calculation.

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• Add own section for excited states, seg. faults

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• Revert "Add own section for excited states, seg. faults"

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  b422879

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• Include exc_solver to mrchem mid debug, Converges three states.

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• Working ExcitedStatesSolver. Pol. tests failing

  Gabrielgerez

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  13764ba

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• squash commit

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  ce2612c

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• Add better reference to excited states test

  Gabrielgerez

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Commits on Mar 13, 2023

• debugging for two orb tda

  Gabrielgerez

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Commits on Apr 11, 2023

• debug commit

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  8102dbc

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• debug commit

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  ec5601e

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Commits on Jun 15, 2023

• TDA finally working for more than one orbital. Attempting trans. moms.

  Gabrielgerez

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  21e1177

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• better transition moments equations, still off@

  Gabrielgerez

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  3603180

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Commits on Jun 19, 2023

• update h2 reference, prepare for refactor

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  2f34e6a

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Commits on Jun 20, 2023

• Proper factor for transition moments

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  9e9aa79

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Commits on Jun 22, 2023

• more debug print statements

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