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Accelerated CIPSI reducing buffers in generate_h_apply
This commit is contained in:
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@ -312,15 +312,7 @@ Documentation
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Dressed H with Delta_ij
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L371>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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.br
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H_jj : array of <j|H|j>
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`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L474>`_
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
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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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@ -107,22 +107,22 @@ Documentation
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Undocumented
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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@ -142,7 +142,7 @@ Documentation
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routine.
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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@ -152,22 +152,22 @@ Documentation
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routine.
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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@ -187,7 +187,7 @@ Documentation
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routine.
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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@ -99,7 +99,7 @@ class H_apply(object):
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deallocate(H_jj,iorder)
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"""
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s["size_max"] = str(1024*128)
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s["size_max"] = "256"
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s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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call make_s2_eigenfunction
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@ -266,7 +266,7 @@ class H_apply(object):
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double precision, intent(inout) :: select_max_out"""
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self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
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self.data["size_max"] = str(1024*128)
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self.data["size_max"] = "256"
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self.data["copy_buffer"] = """
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call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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@ -118,11 +118,11 @@ Documentation
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of alpha and beta determinants
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L563>`_
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L565>`_
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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/Determinants/davidson.irp.f#L553>`_
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L555>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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@ -145,7 +145,7 @@ Documentation
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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/Determinants/davidson.irp.f#L239>`_
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L241>`_
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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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@ -174,7 +174,7 @@ Documentation
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Max number of Davidson sizes
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L554>`_
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L556>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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@ -190,10 +190,6 @@ Documentation
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det_coef
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`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1380>`_
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Build connection proxy between determinants
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`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
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Undocumented
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@ -278,26 +274,6 @@ Documentation
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idx(0) is the number of determinants that interact with key1
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`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L257>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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determinants in the array key1 that interact
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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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key1 should come from psi_det_sorted_ab.
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`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L193>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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determinants in the array key1 that interact
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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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key1 should come from psi_det_sorted_ab.
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`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L102>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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@ -308,7 +284,7 @@ Documentation
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key1 should come from psi_det_sorted_ab.
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L389>`_
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L390>`_
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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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@ -318,7 +294,7 @@ Documentation
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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/Determinants/filter_connected.irp.f#L488>`_
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L489>`_
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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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@ -408,14 +384,6 @@ Documentation
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H_jj : array of <j|H|j>
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`h_u_0_org <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1303>`_
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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/Determinants/slater_rules.irp.f#L356>`_
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Returns <i|H|j> where i and j are determinants
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@ -507,10 +475,6 @@ Documentation
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Energy of the reference bitmask used in Slater rules
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1372>`_
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Number of integers to represent the connections between determinants
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
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Number of determinants in the wave function
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@ -872,11 +836,11 @@ Documentation
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for a given couple of hole/particle excitations i.
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`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L195>`_
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`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L197>`_
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Undocumented
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`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L148>`_
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`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L145>`_
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Undocumented
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@ -203,95 +203,87 @@ Documentation
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Output file for Bitmask
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`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
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Output file for CAS_SD
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`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
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Initial CPU and wall times when printing in the output files
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`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
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`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
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Output file for Determinants
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`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
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`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
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Output file for Electrons
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`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
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`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
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Output file for Ezfio_files
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`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
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`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
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Output file for Full_CI
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`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
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Output file for Generators_CAS
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`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
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`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
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Output file for Generators_full
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`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
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`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
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Output file for Hartree_Fock
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`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
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`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
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Output file for Integrals_Bielec
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`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
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`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
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Output file for Integrals_Monoelec
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`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
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`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
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Output file for MO_Basis
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`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
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`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
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Output file for MOGuess
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`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
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`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
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Output file for MRCC_CASSD
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`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
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`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
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Output file for MRCC_Utils
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`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
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`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
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Output file for Nuclei
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`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
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`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
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Output file for Perturbation
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`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user