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Code Issues Releases Wiki Activity

fixed bug in FOBOSCF

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This commit is contained in:
Emmanuel Giner 2019-06-28 00:16:47 +02:00
parent ef85dcd5b1
commit edd9add59f
3 changed files with 8 additions and 6 deletions
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10
plugins/FOBOCI/README.rst
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@ -322,15 +322,15 @@ Documentation
Undocumented Undocumented
`foboci_lmct_mlct_old_thr_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L339>`_ `foboci_lmct_mlct_old_thr_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L341>`_
Undocumented Undocumented
`foboci_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L267>`_ `foboci_lmct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L269>`_
Undocumented Undocumented
`foboci_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L193>`_ `foboci_mlct_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L195>`_
Undocumented Undocumented
@ -681,11 +681,11 @@ h_apply_only_2p_monoexc
.br .br
`read_dm_from_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L600>`_ `read_dm_from_lmct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L602>`_
Undocumented Undocumented
`read_dm_from_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L617>`_ `read_dm_from_mlct <http://github.com/LCPQ/quantum_package/tree/master/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f#L619>`_
Undocumented Undocumented

2
plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f
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@ -176,6 +176,8 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter)
call update_density_matrix_osoci call update_density_matrix_osoci
enddo enddo
endif endif
call set_generators_to_generators_restart
call set_psi_det_to_generators
print*,'norm_total = ',norm_total print*,'norm_total = ',norm_total
norm_total = norm_generators_restart norm_total = norm_generators_restart

2
plugins/Properties/print_hcc.irp.f
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@ -11,7 +11,7 @@ subroutine routine
implicit none implicit none
integer :: i integer :: i
do i = 1, mo_tot_num do i = 1, mo_tot_num
write(*,'(1000(F16.10,X))')one_body_dm_mo_beta(i,:,1) write(*,'(I3,X,1000(F16.10,X))')i,one_body_dm_mo_beta(i,i,1)
enddo enddo
end end