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Code Issues Releases Wiki Activity

Fixed MRCC

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This commit is contained in:
Anthony Scemama 2016-11-15 11:35:15 +01:00
parent ee658adeb7
commit b13e351f59
2 changed files with 3 additions and 7 deletions
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4
plugins/MRCC_Utils/mrcc_dummy.irp.f
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@ -1,4 +0,0 @@
program pouet
end

6
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -162,9 +162,9 @@ END_PROVIDER
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state) CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state) CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
if (mrcc_state == 1) then if (mrcc_state == 1) then
do mrcc_state=N_states+1,N_states_diag do k=N_states+1,N_states_diag
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state) CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state) CI_electronic_energy_dressed(k) = eigenvalues(k)
enddo enddo
endif endif
enddo enddo