mirror of
https://github.com/LCPQ/quantum_package
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Renaming of modules
This commit is contained in:
parent
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Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed
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Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson
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Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed
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Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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Selectors_full SingleRefMethod Davidson
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Perturbation CID DavidsonUndressed
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Perturbation CID Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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Selectors_full SingleRefMethod Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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Selectors_full SingleRefMethod Davidson
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Determinants DavidsonUndressed
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Determinants Davidson
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Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed
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Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson
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BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
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&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Null dressing vectors
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END_DOC
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dressing_column_h(:,:) = 0.d0
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dressing_column_s(:,:) = 0.d0
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END_PROVIDER
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
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Determinants DavidsonDressed
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Davidson_Utils
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=================
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DavidsonUndressed
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=================
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Module for main files with undressed Davidson
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Needed Modules
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Needed Modules
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==============
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==============
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.. Do not edit this section It was auto-generated
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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Documentation
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Documentation
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=============
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=============
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.. Do not edit this section It was auto-generated
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. by the `update_README.py` script.
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`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
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Eigenvectors/values of the CI matrix
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`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
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N_states lowest eigenvalues of the CI matrix
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`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
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Undocumented
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
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True if the Davidson algorithm is converged
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
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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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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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iunit : Unit number for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
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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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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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N_st_diag : Number of states in which H is diagonalized
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.br
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iunit : Unit for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
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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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.br
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S2_out : Output : s^2
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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N_st_diag : Number of states in which H is diagonalized. Assumed > sze
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.br
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iunit : Unit for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
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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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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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iunit : Unit number for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
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Undocumented
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`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
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Undocumented
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`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
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Undocumented
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`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
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Undocumented
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`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
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Undocumented
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`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
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Undocumented
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`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
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Undocumented
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
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Number of micro-iterations before re-contracting
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`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
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Ordering function for determinants
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`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
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Undocumented
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`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
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If true, disk space is used to store the vectors
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`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
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If true, use the distributed algorithm
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`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
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Undocumented
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`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
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Select all the determinants with the lowest energy as a starting point.
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`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
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Computes v_0 = H|u_0> and s_0 = S^2 |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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.br
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S2_jj : array of <j|S^2|j>
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`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
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Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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.br
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Assumes that the determinants are in psi_det
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.br
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istart, iend, ishift, istep are used in ZMQ parallelization.
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`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
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Computes v_t = H|u_t> and s_t = S^2 |u_t>
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.br
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Default should be 1,N_det,0,1
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`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
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Undocumented
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`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
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Computes v_0 = H|u_0> and s_0 = S^2 |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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.br
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S2_jj : array of <j|S^2|j>
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`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
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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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.br
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`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
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Number of states to consider during the Davdison diagonalization
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`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
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Number of threads for Davdison
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`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
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Undocumented
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`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
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Undocumented
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`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
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Energy of the current wave function
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`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
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Undocumented
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`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
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Uncodumented : TODO
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|
||||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
|
||||||
If true, the states are re-ordered to match the input states
|
|
||||||
|
|
||||||
|
|
||||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
|
|
||||||
Thresholds of Davidson's algorithm
|
|
||||||
|
|
||||||
|
|
||||||
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
|
|
||||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|||||||
@ -1 +1 @@
|
|||||||
|
Davidson_Utils
|
||||||
|
|||||||
@ -478,43 +478,3 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
|
||||||
!
|
|
||||||
! n : number of determinants
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
integer, intent(in) :: n,Nint, N_st, sze
|
|
||||||
double precision, intent(out) :: e_0(N_st)
|
|
||||||
double precision, intent(inout) :: u_0(sze,N_st)
|
|
||||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
|
||||||
|
|
||||||
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
|
|
||||||
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
|
|
||||||
integer :: i,j
|
|
||||||
|
|
||||||
if ((sze > 100000).and.distributed_davidson) then
|
|
||||||
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
|
|
||||||
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
|
|
||||||
u_1(1:sze,N_states+1:N_states_diag) = 0.d0
|
|
||||||
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
|
|
||||||
deallocate(u_1)
|
|
||||||
else
|
|
||||||
allocate (v_0(sze,N_st),s_0(sze,N_st))
|
|
||||||
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
|
|
||||||
endif
|
|
||||||
double precision :: norm
|
|
||||||
do i=1,N_st
|
|
||||||
norm = u_dot_u(u_0(1,i),n)
|
|
||||||
if (norm /= 0.d0) then
|
|
||||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
|
||||||
else
|
|
||||||
e_0(i) = 0.d0
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
deallocate (s_0, v_0)
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|||||||
@ -1 +0,0 @@
|
|||||||
Davidson UndressedMethod
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
=================
|
|
||||||
DavidsonUndressed
|
|
||||||
=================
|
|
||||||
|
|
||||||
Module for main files with undressed Davidson
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
@ -1,32 +0,0 @@
|
|||||||
program davidson_slave
|
|
||||||
use f77_zmq
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
double precision :: energy(N_states_diag)
|
|
||||||
character*(64) :: state
|
|
||||||
|
|
||||||
call provide_everything
|
|
||||||
call switch_qp_run_to_master
|
|
||||||
call omp_set_nested(.True.)
|
|
||||||
|
|
||||||
zmq_context = f77_zmq_ctx_new ()
|
|
||||||
zmq_state = 'davidson'
|
|
||||||
state = 'Waiting'
|
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
do
|
|
||||||
call wait_for_state(zmq_state,state)
|
|
||||||
if(trim(state) /= "davidson") exit
|
|
||||||
integer :: rc, i
|
|
||||||
print *, 'Davidson slave running'
|
|
||||||
call davidson_slave_tcp(i)
|
|
||||||
end do
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine provide_everything
|
|
||||||
PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context ref_bitmask_energy
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
@ -1,16 +0,0 @@
|
|||||||
program diag_and_save
|
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
call routine
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
implicit none
|
|
||||||
call diagonalize_CI
|
|
||||||
print*,'N_det = ',N_det
|
|
||||||
call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
end
|
|
||||||
@ -1,29 +0,0 @@
|
|||||||
program diag_and_save
|
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
call routine
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
implicit none
|
|
||||||
print*,'N_det = ',N_det
|
|
||||||
PROVIDE H_apply_buffer_allocated
|
|
||||||
if (s2_eig) then
|
|
||||||
call make_s2_eigenfunction
|
|
||||||
endif
|
|
||||||
call diagonalize_CI
|
|
||||||
integer :: igood_state
|
|
||||||
igood_state=1
|
|
||||||
double precision, allocatable :: psi_coef_tmp(:)
|
|
||||||
allocate(psi_coef_tmp(n_det))
|
|
||||||
integer :: i
|
|
||||||
do i = 1, N_det
|
|
||||||
psi_coef_tmp(i) = psi_coef(i,igood_state)
|
|
||||||
enddo
|
|
||||||
call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
|
|
||||||
deallocate(psi_coef_tmp)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
end
|
|
||||||
@ -1,26 +0,0 @@
|
|||||||
program diag_and_save
|
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
call routine
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
implicit none
|
|
||||||
print*,'N_det = ',N_det
|
|
||||||
call diagonalize_CI
|
|
||||||
write(*,*)'Which state would you like to save ?'
|
|
||||||
integer :: igood_state
|
|
||||||
read(5,*)igood_state
|
|
||||||
double precision, allocatable :: psi_coef_tmp(:)
|
|
||||||
allocate(psi_coef_tmp(n_det))
|
|
||||||
integer :: i
|
|
||||||
do i = 1, N_det
|
|
||||||
psi_coef_tmp(i) = psi_coef(i,igood_state)
|
|
||||||
enddo
|
|
||||||
call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
|
|
||||||
deallocate(psi_coef_tmp)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
end
|
|
||||||
@ -1,162 +0,0 @@
|
|||||||
program first_guess
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Select all the determinants with the lowest energy as a starting point.
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
double precision, allocatable :: orb_energy(:)
|
|
||||||
double precision :: E
|
|
||||||
integer, allocatable :: kept(:)
|
|
||||||
integer :: nelec_kept(2)
|
|
||||||
character :: occ_char, keep_char
|
|
||||||
|
|
||||||
PROVIDE H_apply_buffer_allocated psi_det
|
|
||||||
allocate (orb_energy(mo_tot_num), kept(0:mo_tot_num))
|
|
||||||
nelec_kept(1:2) = 0
|
|
||||||
kept(0) = 0
|
|
||||||
|
|
||||||
print *, 'Orbital energies'
|
|
||||||
print *, '================'
|
|
||||||
print *, ''
|
|
||||||
do i=1,mo_tot_num
|
|
||||||
keep_char = ' '
|
|
||||||
occ_char = '-'
|
|
||||||
orb_energy(i) = mo_mono_elec_integral(i,i)
|
|
||||||
do j=1,elec_beta_num
|
|
||||||
if (i==j) cycle
|
|
||||||
orb_energy(i) += mo_bielec_integral_jj_anti(i,j)
|
|
||||||
enddo
|
|
||||||
do j=1,elec_alpha_num
|
|
||||||
orb_energy(i) += mo_bielec_integral_jj(i,j)
|
|
||||||
enddo
|
|
||||||
if ( (orb_energy(i) > -.5d0).and.(orb_energy(i) < .1d0) ) then
|
|
||||||
kept(0) += 1
|
|
||||||
keep_char = 'X'
|
|
||||||
kept( kept(0) ) = i
|
|
||||||
if (i <= elec_beta_num) then
|
|
||||||
nelec_kept(2) += 1
|
|
||||||
endif
|
|
||||||
if (i <= elec_alpha_num) then
|
|
||||||
nelec_kept(1) += 1
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
if (i <= elec_alpha_num) then
|
|
||||||
if (i <= elec_beta_num) then
|
|
||||||
occ_char = '#'
|
|
||||||
else
|
|
||||||
occ_char = '+'
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
print '(I4, 3X, A, 3X, F10.6, 3X, A)', i, occ_char, orb_energy(i), keep_char
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
integer, allocatable :: list (:,:)
|
|
||||||
integer(bit_kind), allocatable :: string(:,:)
|
|
||||||
allocate ( list(N_int*bit_kind_size,2), string(N_int,2) )
|
|
||||||
|
|
||||||
string = ref_bitmask
|
|
||||||
call bitstring_to_list( string(1,1), list(1,1), elec_alpha_num, N_int)
|
|
||||||
call bitstring_to_list( string(1,2), list(1,2), elec_beta_num , N_int)
|
|
||||||
|
|
||||||
psi_det_alpha_unique(:,1) = string(:,1)
|
|
||||||
psi_det_beta_unique (:,1) = string(:,2)
|
|
||||||
N_det_alpha_unique = 1
|
|
||||||
N_det_beta_unique = 1
|
|
||||||
|
|
||||||
integer :: i1,i2,i3,i4,i5,i6,i7,i8,i9
|
|
||||||
|
|
||||||
psi_det_size = kept(0)**(nelec_kept(1)+nelec_kept(2))
|
|
||||||
print *, kept(0), nelec_kept(:)
|
|
||||||
call write_int(6,psi_det_size,'psi_det_size')
|
|
||||||
TOUCH psi_det_size
|
|
||||||
|
|
||||||
BEGIN_SHELL [ /usr/bin/python ]
|
|
||||||
|
|
||||||
template_alpha_ext = """
|
|
||||||
do %(i2)s = %(i1)s-1,1,-1
|
|
||||||
list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
|
|
||||||
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
|
||||||
"""
|
|
||||||
|
|
||||||
template_alpha = """
|
|
||||||
do %(i2)s = %(i1)s-1,1,-1
|
|
||||||
list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
|
|
||||||
call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
|
|
||||||
N_det_alpha_unique += 1
|
|
||||||
psi_det_alpha_unique(:,N_det_alpha_unique) = string(:,1)
|
|
||||||
"""
|
|
||||||
|
|
||||||
template_beta_ext = """
|
|
||||||
do %(i2)s = %(i1)s-1,1,-1
|
|
||||||
list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
|
|
||||||
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
|
||||||
"""
|
|
||||||
template_beta = """
|
|
||||||
do %(i2)s = %(i1)s-1,1,-1
|
|
||||||
list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
|
|
||||||
call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
|
|
||||||
N_det_beta_unique += 1
|
|
||||||
psi_det_beta_unique(:,N_det_beta_unique) = string(:,2)
|
|
||||||
"""
|
|
||||||
|
|
||||||
def write(template_ext,template,imax):
|
|
||||||
print "case(%d)"%(imax)
|
|
||||||
def aux(i2,i1,i,j):
|
|
||||||
if (i==imax-1):
|
|
||||||
print template%locals()
|
|
||||||
else:
|
|
||||||
print template_ext%locals()
|
|
||||||
i += 1
|
|
||||||
j -= 1
|
|
||||||
if (i != imax):
|
|
||||||
i1 = "i%d"%(i)
|
|
||||||
i2 = "i%d"%(i+1)
|
|
||||||
aux(i2,i1,i,j)
|
|
||||||
print "enddo"
|
|
||||||
|
|
||||||
i2 = "i1"
|
|
||||||
i1 = "kept(0)+1"
|
|
||||||
i = 0
|
|
||||||
aux(i2,i1,i,imax)
|
|
||||||
|
|
||||||
def main():
|
|
||||||
print """
|
|
||||||
select case (nelec_kept(1))
|
|
||||||
case(0)
|
|
||||||
continue
|
|
||||||
"""
|
|
||||||
for imax in range(1,10):
|
|
||||||
write(template_alpha_ext,template_alpha,imax)
|
|
||||||
|
|
||||||
print """
|
|
||||||
end select
|
|
||||||
|
|
||||||
select case (nelec_kept(2))
|
|
||||||
case(0)
|
|
||||||
continue
|
|
||||||
"""
|
|
||||||
for imax in range(1,10):
|
|
||||||
write(template_beta_ext,template_beta,imax)
|
|
||||||
print "end select"
|
|
||||||
|
|
||||||
main()
|
|
||||||
|
|
||||||
END_SHELL
|
|
||||||
|
|
||||||
TOUCH N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique
|
|
||||||
call create_wf_of_psi_bilinear_matrix(.False.)
|
|
||||||
call diagonalize_ci
|
|
||||||
j= N_det
|
|
||||||
do i=1,N_det
|
|
||||||
if (psi_average_norm_contrib_sorted(i) < 1.d-6) then
|
|
||||||
j = i-1
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
! call debug_det(psi_det_sorted(1,1,i),N_int)
|
|
||||||
enddo
|
|
||||||
call save_wavefunction_general(j,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
|
||||||
|
|
||||||
deallocate(orb_energy, kept, list, string)
|
|
||||||
end
|
|
||||||
@ -1,176 +0,0 @@
|
|||||||
program print_H_matrix_restart
|
|
||||||
implicit none
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
call routine
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
integer :: i,j
|
|
||||||
integer, allocatable :: H_matrix_degree(:,:)
|
|
||||||
double precision, allocatable :: H_matrix_phase(:,:)
|
|
||||||
integer :: degree
|
|
||||||
integer(bit_kind), allocatable :: keys_tmp(:,:,:)
|
|
||||||
allocate(keys_tmp(N_int,2,N_det))
|
|
||||||
do i = 1, N_det
|
|
||||||
print*,''
|
|
||||||
call debug_det(psi_det(1,1,i),N_int)
|
|
||||||
do j = 1, N_int
|
|
||||||
keys_tmp(j,1,i) = psi_det(j,1,i)
|
|
||||||
keys_tmp(j,2,i) = psi_det(j,2,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
if(N_det.ge.10000)then
|
|
||||||
print*,'Warning !!!'
|
|
||||||
print*,'Number of determinants is ',N_det
|
|
||||||
print*,'It means that the H matrix will be enormous !'
|
|
||||||
print*,'stoppping ..'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
print*,''
|
|
||||||
print*,'Determinants '
|
|
||||||
do i = 1, N_det
|
|
||||||
enddo
|
|
||||||
allocate(H_matrix_degree(N_det,N_det),H_matrix_phase(N_det,N_det))
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
double precision :: phase
|
|
||||||
do i = 1, N_det
|
|
||||||
do j = i, N_det
|
|
||||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
||||||
H_matrix_degree(i,j) = degree
|
|
||||||
H_matrix_degree(j,i) = degree
|
|
||||||
phase = 0.d0
|
|
||||||
if(degree==1.or.degree==2)then
|
|
||||||
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
|
|
||||||
endif
|
|
||||||
H_matrix_phase(i,j) = phase
|
|
||||||
H_matrix_phase(j,i) = phase
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
print*,'H matrix '
|
|
||||||
double precision :: ref_h_matrix,s2
|
|
||||||
ref_h_matrix = H_matrix_all_dets(1,1)
|
|
||||||
print*,'HF like determinant energy = ',ref_bitmask_energy+nuclear_repulsion
|
|
||||||
print*,'Ref element of H_matrix = ',ref_h_matrix+nuclear_repulsion
|
|
||||||
print*,'Printing the H matrix ...'
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
!do i = 1, N_det
|
|
||||||
! H_matrix_all_dets(i,i) -= ref_h_matrix
|
|
||||||
!enddo
|
|
||||||
|
|
||||||
do i = 1, N_det
|
|
||||||
H_matrix_all_dets(i,i) += nuclear_repulsion
|
|
||||||
enddo
|
|
||||||
|
|
||||||
!do i = 5,N_det
|
|
||||||
! H_matrix_all_dets(i,3) = 0.d0
|
|
||||||
! H_matrix_all_dets(3,i) = 0.d0
|
|
||||||
! H_matrix_all_dets(i,4) = 0.d0
|
|
||||||
! H_matrix_all_dets(4,i) = 0.d0
|
|
||||||
!enddo
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do i = 1, N_det
|
|
||||||
write(*,'(I3,X,A3,1000(F16.7))')i,' | ',H_matrix_all_dets(i,:)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
print*,'Printing the degree of excitations within the H matrix'
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
do i = 1, N_det
|
|
||||||
write(*,'(I3,X,A3,X,1000(I1,X))')i,' | ',H_matrix_degree(i,:)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
print*,'Printing the phase of the Hamiltonian matrix elements '
|
|
||||||
print*,''
|
|
||||||
print*,''
|
|
||||||
do i = 1, N_det
|
|
||||||
write(*,'(I3,X,A3,X,1000(F3.0,X))')i,' | ',H_matrix_phase(i,:)
|
|
||||||
enddo
|
|
||||||
print*,''
|
|
||||||
|
|
||||||
|
|
||||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
|
||||||
double precision, allocatable :: s2_eigvalues(:)
|
|
||||||
allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
|
|
||||||
allocate (eigenvalues(N_det),s2_eigvalues(N_det))
|
|
||||||
call lapack_diag(eigenvalues,eigenvectors, &
|
|
||||||
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
|
|
||||||
print*,'Two first eigenvectors '
|
|
||||||
call u_0_S2_u_0(s2_eigvalues,eigenvectors,n_det,keys_tmp,N_int,N_det,size(eigenvectors,1))
|
|
||||||
do j =1, N_states
|
|
||||||
print*,'s2 = ',s2_eigvalues(j)
|
|
||||||
print*,'e = ',eigenvalues(j)
|
|
||||||
print*,'coefs : '
|
|
||||||
do i = 1, N_det
|
|
||||||
print*,'i = ',i,eigenvectors(i,j)
|
|
||||||
enddo
|
|
||||||
if(j>1)then
|
|
||||||
print*,'Delta E(H) = ',eigenvalues(1) - eigenvalues(j)
|
|
||||||
print*,'Delta E(eV) = ',(eigenvalues(1) - eigenvalues(j))*27.2114d0
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
double precision :: get_mo_bielec_integral,k_a_iv,k_b_iv
|
|
||||||
integer :: h1,p1,h2,p2
|
|
||||||
h1 = 10
|
|
||||||
p1 = 16
|
|
||||||
h2 = 14
|
|
||||||
p2 = 14
|
|
||||||
!h1 = 1
|
|
||||||
!p1 = 4
|
|
||||||
!h2 = 2
|
|
||||||
!p2 = 2
|
|
||||||
k_a_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
|
|
||||||
h2 = 15
|
|
||||||
p2 = 15
|
|
||||||
k_b_iv = get_mo_bielec_integral(h1,h2,p2,p1,mo_integrals_map)
|
|
||||||
print*,'k_a_iv = ',k_a_iv
|
|
||||||
print*,'k_b_iv = ',k_b_iv
|
|
||||||
double precision :: k_av,k_bv,k_ai,k_bi
|
|
||||||
h1 = 16
|
|
||||||
p1 = 14
|
|
||||||
h2 = 14
|
|
||||||
p2 = 16
|
|
||||||
k_av = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
|
||||||
h1 = 16
|
|
||||||
p1 = 15
|
|
||||||
h2 = 15
|
|
||||||
p2 = 16
|
|
||||||
k_bv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
|
||||||
|
|
||||||
h1 = 10
|
|
||||||
p1 = 14
|
|
||||||
h2 = 14
|
|
||||||
p2 = 10
|
|
||||||
k_ai = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
|
||||||
|
|
||||||
h1 = 10
|
|
||||||
p1 = 15
|
|
||||||
h2 = 15
|
|
||||||
p2 = 10
|
|
||||||
k_bi = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
|
||||||
|
|
||||||
print*,'k_av, k_bv = ',k_av,k_bv
|
|
||||||
print*,'k_ai, k_bi = ',k_ai,k_bi
|
|
||||||
double precision :: k_iv
|
|
||||||
|
|
||||||
h1 = 10
|
|
||||||
p1 = 16
|
|
||||||
h2 = 16
|
|
||||||
p2 = 10
|
|
||||||
k_iv = get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
|
||||||
print*,'k_iv = ',k_iv
|
|
||||||
end
|
|
||||||
@ -1,22 +0,0 @@
|
|||||||
program print_energy
|
|
||||||
implicit none
|
|
||||||
read_wf = .true.
|
|
||||||
touch read_wf
|
|
||||||
call routine
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
implicit none
|
|
||||||
integer :: i,j
|
|
||||||
double precision :: accu,hij
|
|
||||||
|
|
||||||
print*, 'psi_energy = ',psi_energy + nuclear_repulsion
|
|
||||||
accu = 0.d0
|
|
||||||
! do i = 1,N_det
|
|
||||||
! do j = 1,N_det
|
|
||||||
! call i_H_j(psi_det(1,1,j),psi_det(1,1,i),N_int,hij)
|
|
||||||
! accu += psi_coef(i,1) * psi_coef(j,1) * hij
|
|
||||||
! enddo
|
|
||||||
! enddo
|
|
||||||
! print*, 'accu = ',accu + nuclear_repulsion
|
|
||||||
end
|
|
||||||
1
src/Davidson_Utils/NEEDED_CHILDREN_MODULES
Normal file
1
src/Davidson_Utils/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Determinants
|
||||||
324
src/Davidson_Utils/README.rst
Normal file
324
src/Davidson_Utils/README.rst
Normal file
@ -0,0 +1,324 @@
|
|||||||
|
Abstract module for Davidson diagonalization.
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
||||||
|
N_states lowest eigenvalues of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
||||||
|
True if the Davidson algorithm is converged
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
||||||
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
S2_out : Output : s^2
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
||||||
|
Number of micro-iterations before re-contracting
|
||||||
|
|
||||||
|
|
||||||
|
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
||||||
|
Ordering function for determinants
|
||||||
|
|
||||||
|
|
||||||
|
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
||||||
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
|
||||||
|
If true, disk space is used to store the vectors
|
||||||
|
|
||||||
|
|
||||||
|
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
|
||||||
|
If true, use the distributed algorithm
|
||||||
|
|
||||||
|
|
||||||
|
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
||||||
|
Select all the determinants with the lowest energy as a starting point.
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
Assumes that the determinants are in psi_det
|
||||||
|
.br
|
||||||
|
istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
|
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
|
||||||
|
Computes v_0 = H|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
|
||||||
|
Number of states to consider during the Davdison diagonalization
|
||||||
|
|
||||||
|
|
||||||
|
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
|
||||||
|
Number of threads for Davdison
|
||||||
|
|
||||||
|
|
||||||
|
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
||||||
|
Energy of the current wave function
|
||||||
|
|
||||||
|
|
||||||
|
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
||||||
|
If true, the states are re-ordered to match the input states
|
||||||
|
|
||||||
|
|
||||||
|
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
|
||||||
|
Thresholds of Davidson's algorithm
|
||||||
|
|
||||||
|
|
||||||
|
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
|
||||||
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
|
||||||
@ -458,3 +458,43 @@ N_int;;
|
|||||||
END_TEMPLATE
|
END_TEMPLATE
|
||||||
|
|
||||||
|
|
||||||
|
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
|
!
|
||||||
|
! n : number of determinants
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: n,Nint, N_st, sze
|
||||||
|
double precision, intent(out) :: e_0(N_st)
|
||||||
|
double precision, intent(inout) :: u_0(sze,N_st)
|
||||||
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
|
|
||||||
|
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
|
||||||
|
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
if ((sze > 100000).and.distributed_davidson) then
|
||||||
|
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
|
||||||
|
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
|
||||||
|
u_1(1:sze,N_states+1:N_states_diag) = 0.d0
|
||||||
|
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
|
||||||
|
deallocate(u_1)
|
||||||
|
else
|
||||||
|
allocate (v_0(sze,N_st),s_0(sze,N_st))
|
||||||
|
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
|
||||||
|
endif
|
||||||
|
double precision :: norm
|
||||||
|
do i=1,N_st
|
||||||
|
norm = u_dot_u(u_0(1,i),n)
|
||||||
|
if (norm /= 0.d0) then
|
||||||
|
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
||||||
|
else
|
||||||
|
e_0(i) = 0.d0
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
deallocate (s_0, v_0)
|
||||||
|
end
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user