mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Fixing conflic
This commit is contained in:
TApplencourt
commit
ee63f103f9
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@ -10,7 +10,7 @@
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#
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#
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[COMMON]
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FC : gfortran -ffree-line-length-none -I .
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FC : gfortran -g -ffree-line-length-none -I .
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LAPACK_LIB : -llapack -lblas
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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|
|
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91
ocaml/.gitignore
vendored
91
ocaml/.gitignore
vendored
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@ -1,48 +1,47 @@
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.gitignore
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ezfio.ml
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Qptypes.ml
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qptypes_generator.byte
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_build
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qp_create_ezfio_from_xyz.native
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qp_set_ddci.native
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qp_run.native
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qp_print.native
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qp_set_mo_class.native
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qp_basis_clean.native
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qp_edit.native
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test_mo_label.byte
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test_bitlist.byte
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test_point3d.byte
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test_elements.byte
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test_basis.byte
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test_gto.byte
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test_determinants.byte
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test_excitation.byte
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test_atom.byte
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test_molecule.byte
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test_mo_label
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test_bitlist
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test_point3d
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test_elements
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test_basis
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test_gto
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test_determinants
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test_excitation
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test_atom
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test_molecule
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qp_create_ezfio_from_xyz
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qp_set_ddci
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qp_run
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qp_print
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qp_set_mo_class
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qp_basis_clean
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Input_determinants.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_integrals_bielec.ml
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Input_properties.ml
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Input_hartree_fock.ml
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qp_edit.ml
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qp_edit
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qp_edit.native
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ezfio.ml
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.gitignore
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Input_auto_generated.ml
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Input_determinants.ml
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Input_hartree_fock.ml
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Input_integrals_bielec.ml
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Input_perturbation.ml
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Input_properties.ml
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Input_pseudo.ml
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qp_basis_clean
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qp_basis_clean.native
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qp_create_ezfio_from_xyz
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qp_create_ezfio_from_xyz.native
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qp_edit
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qp_edit.ml
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qp_edit.native
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qp_print
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qp_print.native
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qp_run
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qp_run.native
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qp_set_ddci
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qp_set_ddci.native
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qp_set_mo_class
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qp_set_mo_class.native
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qptypes_generator.byte
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Qptypes.ml
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test_atom
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test_atom.byte
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test_basis
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test_basis.byte
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test_bitlist
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test_bitlist.byte
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test_determinants
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test_determinants.byte
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test_elements
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test_elements.byte
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test_excitation
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test_excitation.byte
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test_gto
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test_gto.byte
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test_mo_label
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test_mo_label.byte
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test_molecule
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test_molecule.byte
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test_point3d
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test_point3d.byte
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|
|
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@ -30,7 +30,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
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qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
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do \
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echo $$i ; \
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done > .gitignore
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done |sort | uniq > .gitignore
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executables: $(QP_ROOT)/data/executables
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@ -11,6 +11,7 @@ program full_ci
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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@ -9,7 +9,7 @@ s.data["declarations"] += """
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double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
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double precision, intent(in) :: delta_ii_(Ndet_ref,*)
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"""
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s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc)"
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s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
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s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
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s.data["decls_main"] += """
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@ -258,7 +258,11 @@ Documentation
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N_states lowest eigenvalues of the dressed CI matrix
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
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`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
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Undocumented
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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@ -279,7 +283,7 @@ Documentation
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
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Davidson diagonalization.
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.br
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dets_in : bitmasks corresponding to determinants
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@ -370,7 +374,7 @@ Documentation
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Find A.C = B
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L206>`_
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L271>`_
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Undocumented
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@ -431,18 +435,26 @@ Documentation
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Undocumented
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`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
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`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L553>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
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`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L3>`_
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Undocumented
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`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L127>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
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`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_
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Undocumented
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`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L399>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -452,7 +464,15 @@ Documentation
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Dressed H with Delta_ij
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L371>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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.br
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H_jj : array of <j|H|j>
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`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L475>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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@ -757,11 +777,11 @@ Documentation
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n!
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
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Undocumented
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L225>`_
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Undocumented
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@ -855,7 +875,7 @@ Documentation
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Current status for displaying progress bars. Global variable.
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`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
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`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
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Locks on ref determinants to fill delta_ij
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@ -1,3 +1,6 @@
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subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
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use bitmasks
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implicit none
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@ -102,6 +105,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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double precision :: to_print(2,N_st)
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double precision :: cpu, wall
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integer(bit_kind) :: dets_in_sorted(Nint,2,sze)
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integer :: idx(sze), shortcut(0:sze+1),sh,ii,tmp
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PROVIDE det_connections
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call write_time(iunit)
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@ -147,6 +153,10 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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! Initialization
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! ==============
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dets_in_sorted(:,:,:) = dets_in(:,:,:)
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call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
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k_pairs=0
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do l=1,N_st
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do k=1,l
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@ -205,7 +215,8 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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! ----------------------
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do k=1,N_st
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call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
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call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint,istate)
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!call H_u_0_mrcc_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
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enddo
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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@ -357,7 +368,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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abort_here = abort_all
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end
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|
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
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use bitmasks
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implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -377,6 +388,115 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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double precision, allocatable :: vt(:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
|
||||
|
||||
integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
|
||||
integer :: tmp, warp(2,0:n+1), sh, ni
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!
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
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PROVIDE ref_bitmask_energy delta_ij
|
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integer, parameter :: block_size = 157
|
||||
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
|
||||
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,shortcut,sort_idx)
|
||||
|
||||
!$OMP DO SCHEDULE(static)
|
||||
do i=1,n
|
||||
v_0(i) = H_jj(i) * u_0(i)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0)
|
||||
warp(1,0) = 0
|
||||
do ii=1,sh!shortcut(0)
|
||||
tmp = 0
|
||||
do ni=1,Nint
|
||||
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
|
||||
end do
|
||||
if(tmp <= 4) then
|
||||
tmp = warp(1,0) + 1
|
||||
warp(1,0) = tmp
|
||||
warp(1,tmp) = shortcut(ii)
|
||||
warp(2,tmp) = shortcut(ii+1)-1
|
||||
end if
|
||||
end do
|
||||
|
||||
do ii=shortcut(sh),shortcut(sh+1)-1
|
||||
idx(0) = ii
|
||||
|
||||
|
||||
!call filter_connected_davidson_mwen(keys_tmp,shortcut,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
i = sort_idx(ii)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = sort_idx(idx(jj))
|
||||
!j = idx(jj)
|
||||
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
|
||||
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do ii=1,n_det_ref
|
||||
i = idx_ref(ii)
|
||||
do jj = 1, n_det_non_ref
|
||||
j = idx_non_ref(jj)
|
||||
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
|
||||
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine H_u_0_mrcc_org(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint,istate
|
||||
double precision, intent(out) :: v_0(n)
|
||||
double precision, intent(in) :: u_0(n)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
|
|
@ -427,4 +547,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||
!$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
||||
implicit none
|
||||
|
|
@ -12,12 +13,61 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
|
||||
|
||||
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
integer, intent(in) :: N_fullList
|
||||
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind) :: key_mask(Nint, 2)
|
||||
integer :: ni, i, n_a, n_b, e_a, e_b
|
||||
|
||||
|
||||
n_a = 0
|
||||
n_b = 0
|
||||
do ni=1,nint
|
||||
n_a = n_a + popcnt(key_mask(ni,1))
|
||||
n_b = n_b + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
|
||||
if(n_a == 0) then
|
||||
N_miniList = N_fullList
|
||||
miniList(:,:,:) = fullList(:,:,:)
|
||||
do i=1,N_fullList
|
||||
idx_miniList(i) = i
|
||||
end do
|
||||
return
|
||||
end if
|
||||
|
||||
N_miniList = 0
|
||||
|
||||
do i=1,N_fullList
|
||||
e_a = n_a
|
||||
e_b = n_b
|
||||
do ni=1,nint
|
||||
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
||||
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
||||
end do
|
||||
|
||||
if(e_a + e_b <= 2) then
|
||||
N_miniList = N_miniList + 1
|
||||
miniList(:,:,N_miniList) = fullList(:,:,i)
|
||||
idx_miniList(N_miniList) = i
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
||||
|
||||
|
|
@ -40,7 +90,11 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
integer(bit_kind) :: tmp_det(Nint,2)
|
||||
integer :: iint, ipos
|
||||
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
|
||||
integer(bit_kind) :: miniList(Nint, 2, N_det_non_ref), key_mask(Nint, 2)
|
||||
integer :: idx_miniList(N_det_non_ref), N_miniList
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
|
||||
allocate (dIa_hla(N_states,Ndet_non_ref))
|
||||
|
|
@ -48,9 +102,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
! |I>
|
||||
|
||||
! |alpha>
|
||||
|
||||
if(N_tq > 0) then
|
||||
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
|
||||
end if
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||
|
||||
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||
|
||||
do j=1,idx_alpha(0)
|
||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||
end do
|
||||
|
||||
! |I>
|
||||
do i_I=1,N_det_ref
|
||||
! Find triples and quadruple grand parents
|
||||
|
|
@ -220,6 +285,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
integer, intent(out) :: N_tq
|
||||
integer :: c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
|
||||
N_tq = 0
|
||||
do i=1,N_selected
|
||||
|
|
@ -233,7 +299,8 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
! Select determinants that are triple or quadruple excitations
|
||||
! from the ref
|
||||
good = .True.
|
||||
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
||||
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
||||
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
||||
do k=1,idx(0)
|
||||
if (degree(k) < 3) then
|
||||
good = .False.
|
||||
|
|
|
|||
|
|
@ -112,42 +112,42 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
@ -157,42 +157,42 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,122 @@
|
|||
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||
|
||||
|
||||
subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||
|
||||
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp
|
||||
integer,intent(in) :: i_generator,iproc_in
|
||||
integer(bit_kind) :: status(N_int*bit_kind_size, 2)
|
||||
integer :: highest, p1,p2,sp,ni,i,mi,nt,ns
|
||||
|
||||
integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
|
||||
$declarations
|
||||
|
||||
|
||||
highest = 0
|
||||
status(:,:) = 0
|
||||
do sp=1,2
|
||||
do ni=1,N_int
|
||||
do i=1,bit_kind_size
|
||||
if(iand(1,ishft(key_in(ni, sp), -(i-1))) == 0) then
|
||||
cycle
|
||||
end if
|
||||
mi = (ni-1)*bit_kind_size+i
|
||||
status(mi, sp) = iand(1,ishft(hole_1(ni, sp), -(i-1)))
|
||||
status(mi, sp) = status(mi, sp) + 2*iand(1,ishft(hole_2(ni, sp), -(i-1)))
|
||||
if(status(mi, sp) /= 0 .and. mi > highest) then
|
||||
highest = mi
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GEL D'ELECTRONS
|
||||
! nt = 0
|
||||
! do i=1,i_generator-1
|
||||
! if(key_in(1,1) == key_prev(1,1,i)) then
|
||||
! tmp = xor(key_in(1,2), key_prev(1,2,i))
|
||||
! if(popcnt(tmp) == 2) then
|
||||
! ns = 1+trailz(iand(tmp, key_in(1,2)))
|
||||
! if(status(ns, 2) /= 0) then
|
||||
! nt += 1
|
||||
! end if
|
||||
! status(ns, 2) = 0
|
||||
! end if
|
||||
! else if(key_in(1,2) == key_prev(1,2,i)) then
|
||||
! tmp = xor(key_in(1,1), key_prev(1,1,i))
|
||||
! if(popcnt(tmp) == 2) then
|
||||
! ns = 1+trailz(iand(tmp, key_in(1,1)))
|
||||
! if(status(ns, 1) /= 0) then
|
||||
! nt += 1
|
||||
! end if
|
||||
! status(ns, 1) = 0
|
||||
! end if
|
||||
! end if
|
||||
! end do
|
||||
! print *, "nt", nt, i_generator
|
||||
|
||||
|
||||
do sp=1,2
|
||||
do p1=1,highest
|
||||
if(status(p1, sp) == 0) then
|
||||
cycle
|
||||
end if
|
||||
do p2=1,highest
|
||||
if(status(p2, sp) == 0) then
|
||||
cycle
|
||||
end if
|
||||
if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
|
||||
(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
|
||||
(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
|
||||
call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, i_generator, iproc_in $parameters )
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
do p1=1,highest
|
||||
if(status(p1, 1) == 0) then
|
||||
cycle
|
||||
end if
|
||||
do p2=1,highest
|
||||
if(status(p2, 2) == 0) then
|
||||
cycle
|
||||
end if
|
||||
if((status(p1, 1) == 3) .or. &
|
||||
(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
|
||||
(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
|
||||
|
||||
call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, i_generator, iproc_in $parameters )
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, i_generator, iproc_in $parameters )
|
||||
|
||||
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
|
||||
integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
|
||||
integer(bit_kind) :: miniList(N_int, 2, N_det)
|
||||
integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni
|
||||
$declarations
|
||||
|
||||
p1_mask(:,:) = 0_bit_kind
|
||||
p2_mask(:,:) = 0_bit_kind
|
||||
p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||
p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
key_mask(:,:) = key_in(:,:)
|
||||
|
||||
key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||
key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters )
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -10,7 +128,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
integer,parameter :: size_max = $size_max
|
||||
$declarations
|
||||
integer ,intent(in) :: i_generator
|
||||
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
||||
integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(N_int, 2)
|
||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
||||
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
|
||||
|
|
@ -290,13 +408,18 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
|
|||
double precision :: diag_H_mat_elem
|
||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||
integer :: iproc
|
||||
|
||||
|
||||
integer(bit_kind) :: key_mask(N_int, 2)
|
||||
|
||||
logical :: check_double_excitation
|
||||
|
||||
key_mask(:,:) = 0_bit_kind
|
||||
|
||||
iproc = iproc_in
|
||||
|
||||
check_double_excitation = .True.
|
||||
$check_double_excitation
|
||||
|
||||
|
||||
|
||||
if (ifirst == 0) then
|
||||
ifirst=1
|
||||
|
|
@ -412,7 +535,6 @@ subroutine $subroutine($params_main)
|
|||
|
||||
|
||||
nmax = mod( N_det_generators,nproc )
|
||||
|
||||
|
||||
!$ call omp_init_lock(lck)
|
||||
call start_progress(N_det_generators,'Selection (norm)',0.d0)
|
||||
|
|
@ -455,6 +577,7 @@ subroutine $subroutine($params_main)
|
|||
enddo
|
||||
if($do_double_excitations)then
|
||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||
i_generator, iproc $params_post)
|
||||
|
|
@ -515,6 +638,7 @@ subroutine $subroutine($params_main)
|
|||
|
||||
if($do_double_excitations)then
|
||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||
i_generator, iproc $params_post)
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@ Documentation
|
|||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1110>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
|
|
@ -66,7 +66,7 @@ Documentation
|
|||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
|
|
@ -157,11 +157,11 @@ Documentation
|
|||
of alpha and beta determinants
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L492>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L482>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -184,7 +184,7 @@ Documentation
|
|||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L168>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
|
|
@ -213,7 +213,7 @@ Documentation
|
|||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L483>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -229,10 +229,14 @@ Documentation
|
|||
det_coef
|
||||
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1379>`_
|
||||
Build connection proxy between determinants
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
det_num
|
||||
|
||||
|
|
@ -253,7 +257,7 @@ Documentation
|
|||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1048>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
|
|
@ -313,7 +317,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L316>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -323,7 +327,27 @@ Documentation
|
|||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
|
||||
`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L252>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L161>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L447>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -333,7 +357,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L546>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
|
|
@ -359,7 +383,7 @@ Documentation
|
|||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
|
||||
|
||||
|
|
@ -371,7 +395,7 @@ Documentation
|
|||
Returns the excitation degree between two determinants
|
||||
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L953>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
|
|
@ -387,11 +411,11 @@ Documentation
|
|||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1203>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
|
|
@ -425,7 +449,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1219>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
@ -433,23 +457,31 @@ Documentation
|
|||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
|
||||
`h_u_0_org <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1302>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L628>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L767>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L850>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -463,7 +495,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L897>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -477,7 +509,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L803>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
|
|
@ -524,7 +556,7 @@ Documentation
|
|||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1371>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
|
||||
|
|
@ -889,6 +921,10 @@ Documentation
|
|||
for a given couple of hole/particle excitations i.
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
|
|
@ -910,6 +946,10 @@ Documentation
|
|||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
||||
convergence of the correlation energy of SC2 iterations
|
||||
|
||||
|
|
|
|||
|
|
@ -169,7 +169,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
|||
|
||||
! output : 0 : not connected
|
||||
! i : connected to determinant i of the past
|
||||
! -i : is the ith determinant of the refernce wf keys
|
||||
! -i : is the ith determinant of the reference wf keys
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
|
|
|
|||
|
|
@ -65,6 +65,106 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
|
|||
deallocate (H_jj)
|
||||
end
|
||||
|
||||
|
||||
logical function det_inf(key1, key2, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind),intent(in) :: key1(Nint, 2), key2(Nint, 2)
|
||||
integer,intent(in) :: Nint
|
||||
integer :: i,j
|
||||
|
||||
det_inf = .false.
|
||||
|
||||
do i=1,2
|
||||
do j=Nint,1,-1
|
||||
if(key1(j,i) < key2(j,i)) then
|
||||
det_inf = .true.
|
||||
return
|
||||
else if(key1(j,i) > key2(j,i)) then
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end function
|
||||
|
||||
|
||||
subroutine tamiser(key, idx, no, n, Nint, N_key)
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
integer(bit_kind),intent(inout) :: key(Nint, 2, N_key)
|
||||
integer,intent(in) :: no, n, Nint, N_key
|
||||
integer,intent(inout) :: idx(N_key)
|
||||
integer :: k,j,tmpidx
|
||||
integer(bit_kind) :: tmp(Nint, 2)
|
||||
logical :: det_inf
|
||||
|
||||
k = no
|
||||
j = 2*k
|
||||
do while(j <= n)
|
||||
if(j < n .and. det_inf(key(:,:,j), key(:,:,j+1), Nint)) then
|
||||
j = j+1
|
||||
end if
|
||||
if(det_inf(key(:,:,k), key(:,:,j), Nint)) then
|
||||
tmp(:,:) = key(:,:,k)
|
||||
key(:,:,k) = key(:,:,j)
|
||||
key(:,:,j) = tmp(:,:)
|
||||
tmpidx = idx(k)
|
||||
idx(k) = idx(j)
|
||||
idx(j) = tmpidx
|
||||
k = j
|
||||
j = 2*k
|
||||
else
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
|
||||
integer,intent(out) :: idx(N_key)
|
||||
integer,intent(out) :: shortcut(0:N_key+1)
|
||||
integer, intent(in) :: Nint, N_key
|
||||
integer(bit_kind) :: tmp(Nint, 2)
|
||||
integer :: tmpidx,i,ni
|
||||
|
||||
do i=1,N_key
|
||||
idx(i) = i
|
||||
end do
|
||||
|
||||
do i=N_key/2,1,-1
|
||||
call tamiser(key, idx, i, N_key, Nint, N_key)
|
||||
end do
|
||||
|
||||
do i=N_key,2,-1
|
||||
tmp(:,:) = key(:,:,i)
|
||||
key(:,:,i) = key(:,:,1)
|
||||
key(:,:,1) = tmp(:,:)
|
||||
tmpidx = idx(i)
|
||||
idx(i) = idx(1)
|
||||
idx(1) = tmpidx
|
||||
call tamiser(key, idx, 1, i-1, Nint, N_key)
|
||||
end do
|
||||
|
||||
shortcut(0) = 1
|
||||
shortcut(1) = 1
|
||||
do i=2,N_key
|
||||
do ni=1,nint
|
||||
if(key(ni,1,i) /= key(ni,1,i-1)) then
|
||||
shortcut(0) = shortcut(0) + 1
|
||||
shortcut(shortcut(0)) = i
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
shortcut(shortcut(0)+1) = N_key+1
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -106,7 +206,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), Wt(:)
|
||||
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision :: residual_norm(N_st)
|
||||
|
|
@ -114,6 +214,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
|
||||
integer(bit_kind) :: dets_in_sorted(Nint, 2, sze)
|
||||
integer :: idx(sze), shortcut(0:sze+1)
|
||||
|
||||
PROVIDE det_connections
|
||||
|
||||
call write_time(iunit)
|
||||
|
|
@ -145,6 +248,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
allocate( &
|
||||
kl_pairs(2,N_st*(N_st+1)/2), &
|
||||
W(sze,N_st,davidson_sze_max), &
|
||||
Wt(sze), &
|
||||
U(sze,N_st,davidson_sze_max), &
|
||||
R(sze,N_st), &
|
||||
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
||||
|
|
@ -159,6 +263,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
! Initialization
|
||||
! ==============
|
||||
|
||||
dets_in_sorted(:,:,:) = dets_in(:,:,:)
|
||||
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
|
||||
|
||||
k_pairs=0
|
||||
do l=1,N_st
|
||||
do k=1,l
|
||||
|
|
@ -170,7 +277,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
||||
!$OMP Nint,dets_in,u_in) &
|
||||
!$OMP Nint,dets_in_sorted,dets_in,u_in) &
|
||||
!$OMP PRIVATE(k,l,kl,i)
|
||||
|
||||
|
||||
|
|
@ -217,9 +324,11 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
! ----------------------
|
||||
|
||||
do k=1,N_st
|
||||
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
|
||||
! call H_u_0_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
|
||||
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint)
|
||||
enddo
|
||||
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
|
|
@ -274,7 +383,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = residual_norm(k)
|
||||
enddo
|
||||
|
||||
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
|
||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||
if (converged) then
|
||||
|
|
@ -360,6 +469,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, &
|
||||
Wt, &
|
||||
U, &
|
||||
R, &
|
||||
h, &
|
||||
|
|
|
|||
|
|
@ -158,7 +158,160 @@ subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx)
|
|||
end
|
||||
|
||||
|
||||
subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! returns the array idx which contains the index of the
|
||||
! determinants in the array key1 that interact
|
||||
! via the H operator with key2.
|
||||
!
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer,intent(in) :: warp(2,0:sze+1)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_x2
|
||||
integer :: i_alpha, i_beta, exc_a, exc_b, endloop, ni
|
||||
integer(bit_kind) :: tmp1, tmp2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
i_alpha = 0
|
||||
|
||||
|
||||
if (Nint /= 1) then
|
||||
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||
i_alpha = i_alpha + 1
|
||||
exc_a = 0
|
||||
do ni=1,Nint
|
||||
exc_a += popcnt(xor(key1(ni,1,warp(1,i_alpha)), key2(ni,1)))
|
||||
end do
|
||||
endloop = min(warp(2,i_alpha), sze)
|
||||
if(exc_a == 4) then
|
||||
beta_loop : do i_beta=warp(1,i_alpha),endloop
|
||||
do ni=1,Nint
|
||||
if(key1(ni,2,i_beta) /= key2(ni,2)) then
|
||||
cycle beta_loop
|
||||
end if
|
||||
end do
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end do beta_loop
|
||||
else
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
exc_b = 0
|
||||
do ni=1,Nint
|
||||
exc_b += popcnt(xor(key1(ni,2,i_beta), key2(ni,2)))
|
||||
end do
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||
i_alpha = i_alpha + 1
|
||||
exc_a = popcnt(xor(key1(1,1,warp(1,i_alpha)), key2(1,1)))
|
||||
endloop = min(warp(2,i_alpha), sze)
|
||||
if(exc_a == 4) then
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
if(key1(1,2,i_beta) == key2(1,2)) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
subroutine filter_connected_davidson_shortcut(key1,shortcut,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! returns the array idx which contains the index of the
|
||||
! determinants in the array key1 that interact
|
||||
! via the H operator with key2.
|
||||
!
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer,intent(in) :: shortcut(0:sze+1)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_x2
|
||||
integer :: i_alpha, i_beta, exc_a, exc_b, endloop
|
||||
integer(bit_kind) :: tmp1, tmp2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
i_alpha = 0
|
||||
|
||||
if (Nint==1) then
|
||||
do while(shortcut(i_alpha+1) < sze)
|
||||
i_alpha = i_alpha + 1
|
||||
exc_a = popcnt(xor(key1(1,1,shortcut(i_alpha)), key2(1,1)))
|
||||
if(exc_a > 4) then
|
||||
cycle
|
||||
end if
|
||||
endloop = min(shortcut(i_alpha+1)-1, sze)
|
||||
if(exc_a == 4) then
|
||||
do i_beta = shortcut(i_alpha), endloop
|
||||
if(key1(1,2,i_beta) == key2(1,2)) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do i_beta = shortcut(i_alpha), endloop
|
||||
exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
else
|
||||
print *, "TBD : filter_connected_davidson_shortcut Nint>1"
|
||||
stop
|
||||
end if
|
||||
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
|
|
@ -183,6 +336,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|||
integer*8 :: itmp
|
||||
|
||||
PROVIDE N_con_int det_connections
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
|
|
@ -190,7 +344,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|||
|
||||
if (Nint==1) then
|
||||
|
||||
i = idx(0)
|
||||
i = idx(0) ! lecture dans un intent(out) ?
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
|
|
|
|||
|
|
@ -138,6 +138,7 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|||
end select
|
||||
end
|
||||
|
||||
|
||||
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -787,6 +788,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||
ASSERT (Ndet > 0)
|
||||
ASSERT (Ndet_max >= Ndet)
|
||||
i_H_psi_array = 0.d0
|
||||
|
||||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
|
|
@ -1214,7 +1216,7 @@ subroutine get_occ_from_key(key,occ,Nint)
|
|||
|
||||
end
|
||||
|
||||
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -1232,29 +1234,55 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj
|
||||
integer :: i,j,k,l, jj,ii,sh
|
||||
integer :: i0, j0
|
||||
|
||||
integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
|
||||
integer :: tmp, warp(2,0:n+1), ni
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,shortcut,sort_idx)
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
v_0 = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,n
|
||||
idx(0) = i
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
|
||||
|
||||
do sh=1,shortcut(0)
|
||||
warp(1,0) = 0
|
||||
do ii=1,sh!shortcut(0)
|
||||
tmp = 0
|
||||
do ni=1,Nint
|
||||
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
|
||||
end do
|
||||
if(tmp <= 4) then
|
||||
warp(1,0) = warp(1,0) + 1
|
||||
warp(1,warp(1,0)) = shortcut(ii)
|
||||
warp(2,warp(1,0)) = shortcut(ii+1)-1
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
do ii=shortcut(sh),shortcut(sh+1)-1
|
||||
idx(0) = ii
|
||||
|
||||
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
i = sort_idx(ii)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = sort_idx(idx(jj))
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
|
@ -1266,7 +1294,75 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
do i=1,n
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine H_u_0_org(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint
|
||||
double precision, intent(out) :: v_0(n)
|
||||
double precision, intent(in) :: u_0(n)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj,ii,sh
|
||||
integer :: i0, j0
|
||||
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
v_0 = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
do ii=1,n
|
||||
idx(0) = ii
|
||||
i = ii
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
do i=1,n
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -203,99 +203,83 @@ Documentation
|
|||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_myhartreefock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for MyHartreeFock
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user