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add Makefile.config.example
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Manu
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@ -50,28 +50,45 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L93>`_
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine copy_H_apply_buffer_to_wf/;">`_
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Undocumented
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`h_apply_buffer_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L82>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/&BEGIN_PROVIDER [ double precision, H_apply_buffer_coef,(H_apply_buffer_size,N_states) ]/;">`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L81>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), H_apply_buffer_det,(N_int,2,H_apply_buffer_size) ]/;">`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L83>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_e2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/&BEGIN_PROVIDER [ double precision, H_apply_buffer_e2,(H_apply_buffer_size,N_states) ]/;">`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L22>`_
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`h_apply_buffer_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/&BEGIN_PROVIDER [ integer, H_apply_buffer_N_det ]/;">`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ integer*8, H_apply_buffer_size ]/;">`_
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Size of the H_apply buffer.
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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L3>`_
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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ double precision, H_apply_threshold ]/;">`_
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Theshold on | <Di|H|Dj> |
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`resize_h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L31>`_
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`resize_h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine resize_H_apply_buffer_det(new_size)/;">`_
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Undocumented
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)/;">`_
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Undocumented
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`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function det_is_not_or_may_be_in_ref(key,Nint)/;">`_
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If true, det is not in ref
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If false, det may be in ref
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]/;">`_
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Min and max values of the integers of the keys of the reference
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)/;">`_
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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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@ -87,102 +104,164 @@ Documentation
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_
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`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_iter_max]/;">`_
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Max number of Davidson iterations
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_sze_max]/;">`_
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Max number of Davidson sizes
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L11>`_
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det ]/;">`_
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Number of determinants in the wave function
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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L55>`_
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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det_generators ]/;">`_
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Number of generator determinants in the wave function
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_states ]/;">`_
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Number of states to consider
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L28>`_
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]/;">`_
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The wave function. Initialized with Hartree-Fock
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L27>`_
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]/;">`_
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The wave function. Initialized with Hartree-Fock
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L19>`_
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, psi_det_size ]/;">`_
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Size of the psi_det/psi_coef arrays
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`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L63>`_
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`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]/;">`_
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Determinants on which H is applied
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_ref_size) ]/;">`_
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Determinants on which H is applied
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`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_ref_size,N_states) ]/;">`_
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Determinants on which H is applied
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`psi_ref_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, psi_ref_size]/;">`_
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Number of generator determinants in the wave function
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]/;">`_
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
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double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
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for a given couple of hole/particle excitations i.
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`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
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`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]/;">`_
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Number of double excitation bitmasks
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`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
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`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]/;">`_
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Number of single excitation bitmasks
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`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
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`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]/;">`_
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single_exc_bitmask(:,1,i) is the bitmask for holes
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single_exc_bitmask(:,2,i) is the bitmask for particles
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for a given couple of hole/particle excitations i.
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected(key1,key2,Nint,sze,idx)/;">`_
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Filters out the determinants that are not connected by H
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.br
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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.br
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)/;">`_
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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.br
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)/;">`_
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standard filter_connected_i_H_psi but returns in addition
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.br
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the array of the index of the non connected determinants to key1
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.br
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in order to know what double excitation can be repeated on key1
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.br
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idx_repeat(0) is the number of determinants that can be used
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.br
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to repeat the excitations
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2(key_i,key_j,phase,Nint)/;">`_
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Returns <S^2>
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
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`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)/;">`_
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Undocumented
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`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/BEGIN_PROVIDER [ double precision, S_z ]/;">`_
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Undocumented
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`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/&BEGIN_PROVIDER [ double precision, S_z2_Sz ]/;">`_
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Undocumented
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
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Needed for diag_H_mat_elem
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L711>`_
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
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Needed for diag_H_mat_elem
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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)/;">`_
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Decodes the exc arrays returned by get_excitation.
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h1,h2 : Holes
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p1,p2 : Particles
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s1,s2 : Spins (1:alpha, 2:beta)
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degree : Degree of excitation
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L604>`_
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/double precision function diag_H_mat_elem(det_in,Nint)/;">`_
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Computes <i|H|i>
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_double_excitation(det1,det2,exc,phase,Nint)/;">`_
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Returns the two excitation operators between two doubly excited determinants and the phase
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`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
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`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation(det1,det2,exc,degree,phase,Nint)/;">`_
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Returns the excitation operators between two determinants and the phase
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`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
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`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree(key1,key2,degree,Nint)/;">`_
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Returns the excitation degree between two determinants
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L520>`_
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)/;">`_
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Applies get_excitation_degree to an array of determinants
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_mono_excitation(det1,det2,exc,phase,Nint)/;">`_
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L759>`_
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_occ_from_key(key,occ,Nint)/;">`_
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Returns a list of occupation numbers from a bitstring
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L775>`_
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)/;">`_
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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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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_j(key_i,key_j,Nint,hij)/;">`_
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Returns <i|H|j> where i and j are determinants
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
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Undocumented
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)/;">`_
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<key|H|psi> for the various Nstate
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
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`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)/;">`_
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<key|H|psi> for the various Nstate
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||||
.br
|
||||
returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
.br
|
||||
in order to know what double excitation can be repeated on key1
|
||||
.br
|
||||
idx_repeat(0) is the number of determinants that can be used
|
||||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L/BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(n_det,n_det) ]/;">`_
|
||||
H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
|
||||
|
||||
|
||||
@ -75,3 +75,31 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_ref_size]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator determinants in the wave function
|
||||
END_DOC
|
||||
psi_det_size = N_det
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_ref_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_ref_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Determinants on which H is applied
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
|
||||
do k = 1, psi_ref_size
|
||||
do i=1,N_int
|
||||
psi_ref(i,1,k) = psi_det(i,1,k)
|
||||
psi_ref(i,2,k) = psi_det(i,1,k)
|
||||
enddo
|
||||
do i = 1, N_states
|
||||
psi_ref_coef(k,i) = psi_coef(k,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -3,7 +3,16 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! 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
|
||||
END_DOC
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
@ -85,6 +94,15 @@ end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! 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
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
@ -173,3 +191,215 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! standard filter_connected_i_H_psi but returns in addition
|
||||
!
|
||||
! the array of the index of the non connected determinants to key1
|
||||
!
|
||||
! in order to know what double excitation can be repeated on key1
|
||||
!
|
||||
! idx_repeat(0) is the number of determinants that can be used
|
||||
!
|
||||
! to repeat the excitations
|
||||
END_DOC
|
||||
implicit none
|
||||
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(out) :: idx_repeat(0:sze)
|
||||
|
||||
integer :: i,l,l_repeat
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
l=1
|
||||
l_repeat=1
|
||||
call get_excitation_degree(ref_bitmask,key2,degree,Nint)
|
||||
integer :: degree
|
||||
|
||||
if(degree == 2)then
|
||||
if (Nint==1) then
|
||||
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
elseif(degree>6)then
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
elseif(degree>6)then
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
elseif(degree>6)then
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
elseif(degree>6)then
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
elseif(degree==1)then
|
||||
if (Nint==1) then
|
||||
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
else
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
else
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
else
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
else
|
||||
idx_repeat(l_repeat) = i
|
||||
l_repeat = l_repeat + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
else
|
||||
print*,'more than a double excitation, can not apply the '
|
||||
print*,'SC2 dressing of the diagonal element .....'
|
||||
print*,'stop !!'
|
||||
print*,'degree = ',degree
|
||||
stop
|
||||
endif
|
||||
idx(0) = l-1
|
||||
idx_repeat(0) = l_repeat-1
|
||||
end
|
||||
|
||||
|
||||
@ -502,6 +502,9 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
BEGIN_DOC
|
||||
! <key|H|psi> for the various Nstate
|
||||
END_DOC
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (N_int == Nint)
|
||||
@ -517,7 +520,55 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||
enddo
|
||||
print *, 'x', coef(i,1), hij, i_H_psi_array(1)
|
||||
! print *, 'x', coef(i,1), hij, i_H_psi_array(1)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! <key|H|psi> for the various Nstate
|
||||
!
|
||||
! returns in addition
|
||||
!
|
||||
! the array of the index of the non connected determinants to key1
|
||||
!
|
||||
! in order to know what double excitation can be repeated on key1
|
||||
!
|
||||
! idx_repeat(0) is the number of determinants that can be used
|
||||
!
|
||||
! to repeat the excitations
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||
integer , intent(out) :: idx_repeat(0:Ndet)
|
||||
|
||||
integer :: i, ii,j
|
||||
double precision :: phase
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (N_int == Nint)
|
||||
ASSERT (Nstate > 0)
|
||||
ASSERT (Ndet > 0)
|
||||
ASSERT (Ndet_max >= Ndet)
|
||||
i_H_psi_array = 0.d0
|
||||
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||
enddo
|
||||
! print *, 'x', coef(i,1), hij, i_H_psi_array(1)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
29
src/Makefile.config.example
Normal file
29
src/Makefile.config.example
Normal file
@ -0,0 +1,29 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90_FLAGS+= --align=32
|
||||
FC = ifort -g
|
||||
FCFLAGS=
|
||||
FCFLAGS+= -xHost
|
||||
#FCFLAGS+= -xAVX
|
||||
FCFLAGS+= -O2
|
||||
FCFLAGS+= -ip
|
||||
FCFLAGS+= -opt-prefetch
|
||||
FCFLAGS+= -ftz
|
||||
MKL=-mkl=parallel
|
||||
|
||||
ifeq ($(PROFILE),1)
|
||||
FC += -p -g
|
||||
CXX += -pg
|
||||
endif
|
||||
|
||||
ifeq ($(OPENMP),1)
|
||||
FC += -openmp
|
||||
CXX += -fopenmp
|
||||
endif
|
||||
|
||||
ifeq ($(DEBUG),1)
|
||||
FC += -C -traceback -fpe0
|
||||
#FCFLAGS =-O0
|
||||
endif
|
||||
41
src/Perturbation/Moller_plesset.irp.f
Normal file
41
src/Perturbation/Moller_plesset.irp.f
Normal file
@ -0,0 +1,41 @@
|
||||
subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
! for the various n_st states.
|
||||
!
|
||||
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
|
||||
!
|
||||
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: phase,delta_e
|
||||
integer :: h1,h2,p1,p2,s1,s2
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call get_excitation(det_pert,ref_bitmask,exc,degree,phase,Nint)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
|
||||
Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2)
|
||||
delta_e = 1.d0/delta_e
|
||||
|
||||
call i_H_psi(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array)
|
||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint)
|
||||
do i =1,n_st
|
||||
c_pert(i) = i_H_psi_array(i) *delta_e
|
||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -82,7 +82,7 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
@ -92,7 +92,7 @@ Documentation
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L33>`_
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
@ -102,6 +102,76 @@ Documentation
|
||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_2x2_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
.br
|
||||
but with the correction in the denominator
|
||||
.br
|
||||
comming from the interaction of that determinant with all the others determinants
|
||||
.br
|
||||
that can be repeated by repeating all the double excitations
|
||||
.br
|
||||
: you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
.br
|
||||
that could be repeated to this determinant.
|
||||
.br
|
||||
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
.br
|
||||
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
||||
.br
|
||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states,
|
||||
.br
|
||||
but with the correction in the denominator
|
||||
.br
|
||||
comming from the interaction of that determinant with all the others determinants
|
||||
.br
|
||||
that can be repeated by repeating all the double excitations
|
||||
.br
|
||||
: you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
.br
|
||||
that could be repeated to this determinant.
|
||||
.br
|
||||
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
.br
|
||||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states,
|
||||
.br
|
||||
but with the correction in the denominator
|
||||
.br
|
||||
comming from the interaction of that determinant with all the others determinants
|
||||
.br
|
||||
that can be repeated by repeating all the double excitations
|
||||
.br
|
||||
: you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
.br
|
||||
that could be repeated to this determinant.
|
||||
.br
|
||||
BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
|
||||
.br
|
||||
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
.br
|
||||
c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
.br
|
||||
e_2_pert(1) = <HF|H|det_pert> c_pert(1)
|
||||
.br
|
||||
NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
|
||||
.br
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
|
||||
@ -66,3 +66,164 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
|
||||
print *, e_2_pert, delta_e , i_H_psi_array
|
||||
|
||||
end
|
||||
|
||||
subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
integer :: idx_repeat(ndet)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
! for the various n_st states,
|
||||
!
|
||||
! but with the correction in the denominator
|
||||
!
|
||||
! comming from the interaction of that determinant with all the others determinants
|
||||
!
|
||||
! that can be repeated by repeating all the double excitations
|
||||
!
|
||||
! : you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
!
|
||||
! that could be repeated to this determinant.
|
||||
!
|
||||
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
!
|
||||
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
!
|
||||
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem,accu_e_corr,hij
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
|
||||
accu_e_corr = 0.d0
|
||||
do i = 1, idx_repeat(0)
|
||||
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
||||
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i))
|
||||
enddo
|
||||
accu_e_corr = accu_e_corr / psi_ref_coef(1)
|
||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||
do i =1,n_st
|
||||
c_pert(i) = i_H_psi_array(i) / (reference_energy(i) - H_pert_diag)
|
||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
integer :: idx_repeat(ndet)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
!
|
||||
! for the various n_st states.
|
||||
!
|
||||
! but with the correction in the denominator
|
||||
!
|
||||
! comming from the interaction of that determinant with all the others determinants
|
||||
!
|
||||
! that can be repeated by repeating all the double excitations
|
||||
!
|
||||
! : you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
!
|
||||
! that could be repeated to this determinant.
|
||||
!
|
||||
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
!
|
||||
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
||||
!
|
||||
! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem,accu_e_corr,hij,delta_e
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
|
||||
accu_e_corr = 0.d0
|
||||
do i = 1, idx_repeat(0)
|
||||
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
||||
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i))
|
||||
enddo
|
||||
accu_e_corr = accu_e_corr / psi_ref_coef(1)
|
||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||
do i =1,n_st
|
||||
delta_e = H_pert_diag - reference_energy(i)
|
||||
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
|
||||
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint,ndet,n_st
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
|
||||
double precision :: i_H_psi_array(N_st)
|
||||
integer :: idx_repeat(ndet)
|
||||
|
||||
BEGIN_DOC
|
||||
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
!
|
||||
! for the various n_st states,
|
||||
!
|
||||
! but with the correction in the denominator
|
||||
!
|
||||
! comming from the interaction of that determinant with all the others determinants
|
||||
!
|
||||
! that can be repeated by repeating all the double excitations
|
||||
!
|
||||
! : you repeat all the correlation energy already taken into account in reference_energy(1)
|
||||
!
|
||||
! that could be repeated to this determinant.
|
||||
!
|
||||
! BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
|
||||
!
|
||||
! <det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
|
||||
!
|
||||
! c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
|
||||
!
|
||||
! e_2_pert(1) = <HF|H|det_pert> c_pert(1)
|
||||
!
|
||||
! NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (Nint > 0)
|
||||
call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
|
||||
accu_e_corr = 0.d0
|
||||
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
|
||||
do i = 1, idx_repeat(0)
|
||||
call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
|
||||
accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i))
|
||||
enddo
|
||||
accu_e_corr = accu_e_corr / psi_ref_coef(1)
|
||||
H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
|
||||
|
||||
c_pert(1) = 1.d0/psi_ref_coef(1) * i_H_psi_array(1) / (reference_energy(i) - H_pert_diag)
|
||||
e_2_pert(1) = c_pert(i) * h0j
|
||||
do i =2,n_st
|
||||
c_pert(i) = i_H_psi_array(i) / (reference_energy(i) - H_pert_diag)
|
||||
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user