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Fixed bug in det-csf provider

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This commit is contained in:
Anthony Scemama 2021-12-03 15:30:31 +01:00
parent bd6ccc6b92
commit fc7c8313e3
1 changed files with 4 additions and 1 deletions
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src/csf/conversion.irp.f
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@ -4,7 +4,10 @@ BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ]
! Wafe function in CSF basis ! Wafe function in CSF basis
END_DOC END_DOC
call convertWFfromDETtoCSF(N_states,psi_coef, psi_csf_coef) double precision, allocatable :: buffer(:,:)
allocate ( buffer(N_det, N_states) )
buffer(1:N_det, 1:N_states) = psi_coef(1:N_det, 1:N_states)
call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef)
END_PROVIDER END_PROVIDER
subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)