Merge branch 'master' of https://github.com/scemama/quantum_package

plugins/mrcc/README.rst

@@ -0,0 +1,220 @@
+====
+MRCC
+====
+
+Multi-Reference coupled cluser module:
+
+
+A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism 
+Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101)
+
+Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster 
+Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107)
+
+Using this module requires to have a selected CAS-SD wave function.
+
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
+* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
+  Undocumented
+
+
+`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
+  Undocumented
+
+
+`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
+  Undocumented
+
+
+`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
+  Undocumented
+
+
+`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
+  Undocumented
+
+
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
+  Undocumented
+
+
+`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
+  Undocumented
+
+
+`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
+  Undocumented
+
+
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
+  Undocumented
+
+
+`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
+  Undocumented
+
+
+`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
+  Undocumented
+
+
+`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
+  Undocumented
+
+
+`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
+  Undocumented
+
+
+`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
+  Undocumented
+
+
+`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
+  Undocumented
+
+
+`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
+  Undocumented
+
+
+`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
+  Undocumented
+
+
+`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
+  Undocumented
+
+
+`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
+  Undocumented
+
+
+`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
+  Undocumented
+
+
+`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
+  Undocumented
+
+
+`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
+  Undocumented
+
+
+`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
+  Undocumented
+
+
+`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
+  Undocumented
+
+
+`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
+  Undocumented
+
+
+`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
+  lambda type
+
+
+`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
+  Undocumented
+
+
+`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
+  Undocumented
+
+
+`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
+  Collects results from the AO integral calculation
+
+
+`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
+  Undocumented
+
+
+`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
+  Maximum number of dressed CI iterations
+
+
+`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
+  Undocumented
+
+
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
+  Undocumented
+
+
+`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
+  Push integrals in the push socket
+
+
+`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
+  Push integrals in the push socket
+
+
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
+  Undocumented
+
+
+`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
+  Undocumented
+
+
+`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
+  Undocumented
+
+
+`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
+  Undocumented
+
+
+`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
+  Undocumented
+
+
+`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
+  Threshold on the convergence of the dressed CI energy
+

src/Davidson/u0Hu0.irp.f

@@ -185,9 +185,9 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
     ASSERT (kcol <= N_det_beta_unique)
 
     tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
-    tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
 
     if (kcol /= kcol_prev) then
+      tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
       call get_all_spin_singles_$N_int(                              &
           psi_det_beta_unique, idx0,                                 &
           tmp_det(1,2), N_det_beta_unique,                           &
@@ -206,11 +206,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
       l_a = psi_bilinear_matrix_columns_loc(lcol)
       ASSERT (l_a <= N_det)
 
-      do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
+      do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
         lrow = psi_bilinear_matrix_rows(l_a)
         ASSERT (lrow <= N_det_alpha_unique)
 
-        buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
+        buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)  ! hot spot
 
         ASSERT (l_a <= N_det)
         idx(j) = l_a
@@ -284,7 +284,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
       lrow = psi_bilinear_matrix_rows(l_a)
       ASSERT (lrow <= N_det_alpha_unique)
 
-      buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
+      buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot
       idx(i) = l_a
       l_a = l_a+1
     enddo

src/Determinants/zmq.irp.f

@@ -153,13 +153,13 @@ integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
     return
   endif
 
-  integer*8, external            :: zmq_put_N_det_alpha_unique
+  integer, external            :: zmq_put_N_det_alpha_unique
   if (zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
     zmq_put_psi_bilinear = -1
     return
   endif
 
-  integer*8, external            :: zmq_put_N_det_beta_unique
+  integer, external            :: zmq_put_N_det_beta_unique
   if (zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
     zmq_put_psi_bilinear = -1
     return
@@ -242,13 +242,13 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
   endif
 
 
-  integer*8, external            :: zmq_get_N_det_alpha_unique
+  integer, external            :: zmq_get_N_det_alpha_unique
   if (zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
     zmq_get_psi_bilinear = -1
     return
   endif
 
-  integer*8, external            :: zmq_get_N_det_beta_unique
+  integer, external            :: zmq_get_N_det_beta_unique
   if (zmq_get_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
     zmq_get_psi_bilinear = -1
     return