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Fix qmcchem module

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Anthony Scemama 2025-03-21 17:13:20 +01:00
parent 43c179f7c2
commit 891f5d9bb4
2 changed files with 11 additions and 6 deletions
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7
stable/qmcchem/qmcchem.ezfio_config Normal file
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@ -0,0 +1,7 @@
simulation
do_frozen_core logical
e_ref double precision
pseudo
core_fock_operator double precision (mo_basis_mo_num,mo_basis_mo_num)

10
stable/qmcchem/save_for_qmcchem.irp.f
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@ -41,13 +41,11 @@ program save_for_qmc
endif endif
call ezfio_set_simulation_e_ref(e_ref) call ezfio_set_simulation_e_ref(e_ref)
if (do_frozen_core) then ! if (do_frozen_core) then
call ezfio_set_pseudo_core_fock_operator(core_fock_operator) ! call ezfio_set_pseudo_core_fock_operator(core_fock_operator)
call ezfio_set_simulation_do_frozen_core(.True.) ! call ezfio_set_simulation_do_frozen_core(.True.)
endif ! endif
! call ezfio_set_qmcchem_proj_potential_num(proj_num)
! call ezfio_set_qmcchem_proj_potential(proj_potential)
call export_trexio(.True., .True.) call export_trexio(.True., .True.)
end end