PTEROSOR/QuantumPackage
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Merge branch 'master' into features_emsl

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Anthony Scemama 2020-02-12 14:01:42 -06:00 committed by GitHub
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3
data/basis/00_README.rst
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@ -5,5 +5,4 @@ Basis sets can be easily downloaded from the Basis Set Exchange Website
https://www.basissetexchange.org , or using the command-line tool they https://www.basissetexchange.org , or using the command-line tool they
provide. provide.
In addition, you can use the qp_basis tool to install new basis sets.

19
src/determinants/determinants.irp.f
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@ -489,25 +489,6 @@ subroutine save_wavefunction
endif endif
end end
subroutine save_wavefunction_qmcpack
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
! Trick to avoid re-reading the wave function every time N_det changes
! This Trick destroys determinants when saving for qmcpack
!read_wf = .False.
if (N_det < N_states) then
return
endif
if (mpi_master) then
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif
end
subroutine save_wavefunction_unsorted subroutine save_wavefunction_unsorted
implicit none implicit none