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Merge branch 'master' into features_emsl
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@ -5,5 +5,4 @@ Basis sets can be easily downloaded from the Basis Set Exchange Website
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https://www.basissetexchange.org , or using the command-line tool they
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provide.
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In addition, you can use the qp_basis tool to install new basis sets.
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@ -489,25 +489,6 @@ subroutine save_wavefunction
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endif
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end
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subroutine save_wavefunction_qmcpack
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implicit none
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use bitmasks
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BEGIN_DOC
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! Save the wave function into the |EZFIO| file
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END_DOC
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! Trick to avoid re-reading the wave function every time N_det changes
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! This Trick destroys determinants when saving for qmcpack
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!read_wf = .False.
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if (N_det < N_states) then
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return
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endif
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if (mpi_master) then
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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endif
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end
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subroutine save_wavefunction_unsorted
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implicit none
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