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https://github.com/LCPQ/quantum_package
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Minor modifs
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@ -28,6 +28,11 @@ full_ci
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n_det_max_fci 10000
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pt2_max 1.e-4
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do_pt2_end True
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cassd
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n_det_max_cassd 10000
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pt2_max 1.e-4
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do_pt2_end True
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hartree_fock
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n_it_scf_max 200
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@ -170,11 +170,12 @@ BEGIN_PROVIDER [ integer(bit_kind), reference_bitmask, (N_int,2,2,N_reference_bi
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_reference(exists)
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print*,'exists = ',exists
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if (exists) then
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call ezfio_get_bitmasks_reference(reference_bitmask)
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else
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reference_bitmask(:,:,s_hole ,1) = HF_bitmask
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reference_bitmask(:,:,s_part ,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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reference_bitmask(:,:,1,1) = HF_bitmask
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reference_bitmask(:,:,2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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endif
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END_PROVIDER
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@ -130,3 +130,17 @@ subroutine debug_det(string,Nint)
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print *, trim(output(2))
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end
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subroutine print_det(string,Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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character*(512) :: output(2)
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call bitstring_to_str( output(1), string(1,1), Nint )
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call bitstring_to_str( output(2), string(1,2), Nint )
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print *, trim(output(1))
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print *, trim(output(2))
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end
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@ -1 +1 @@
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AOs Ezfio_files Nuclei Output Utils Electrons
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AOs Ezfio_files Nuclei Output Utils Electrons
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
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AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
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