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qmcchem
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befor fixing DGG

This commit is contained in:
Abdallah Ammar 2021-05-31 15:02:15 +02:00
parent 1239c79262
commit 0b3e06d6ea
2 changed files with 11 additions and 5 deletions
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13
src/det.irp.f
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@ -1761,11 +1761,14 @@ END_PROVIDER
! truncated SVD
END_DOC
integer :: l
do l = 1, n_svd_coefs
psi_svd_coefs(l,1) = psi_svd_coefs_unique(l,1)
psi_svd_alpha(:,l,1) = psi_svd_alpha_unique(:,l,1)
psi_svd_beta (:,l,1) = psi_svd_beta_unique (:,l,1)
enddo
!do l = 1, n_svd_coefs
! psi_svd_coefs(l,1) = psi_svd_coefs_unique(l,1)
! psi_svd_alpha(:,l,1) = psi_svd_alpha_unique(:,l,1)
! psi_svd_beta (:,l,1) = psi_svd_beta_unique (:,l,1)
!enddo
call get_spindeterminants_psi_svd_coefs(psi_svd_coefs)
call get_spindeterminants_psi_svd_alpha(psi_svd_alpha)
call get_spindeterminants_psi_svd_beta (psi_svd_beta )
END_PROVIDER

3
src/ezfio_interface.irp.f
View File

@ -55,6 +55,9 @@ data = [ \
("spindeterminants_psi_svd_alpha_unique", "double precision", "(det_alpha_num,n_svd_coefs_unique,n_states)"),
("spindeterminants_psi_svd_beta_unique" , "double precision", "(det_beta_num,n_svd_coefs_unique,n_states)"),
("spindeterminants_psi_svd_coefs_unique", "double precision", "(n_svd_coefs_unique,n_states)"),
("spindeterminants_psi_svd_alpha", "double precision", "(det_alpha_num,n_svd_coefs,n_states)"),
("spindeterminants_psi_svd_beta" , "double precision", "(det_beta_num,n_svd_coefs,n_states)"),
("spindeterminants_psi_svd_coefs", "double precision", "(n_svd_coefs,n_states)"),
("spindeterminants_psi_svd_alpha_numselected" , "integer", "(n_svd_selected,n_states)"),
("spindeterminants_psi_svd_beta_numselected" , "integer", "(n_svd_selected,n_states)"),
("spindeterminants_psi_svd_alpha_numtoselect" , "integer", "(n_svd_toselect,n_states)"),