diff --git a/plugins/Psiref_CAS/overwrite_with_cas.irp.f b/plugins/Psiref_CAS/overwrite_with_cas.irp.f deleted file mode 100644 index d3ced1d1..00000000 --- a/plugins/Psiref_CAS/overwrite_with_cas.irp.f +++ /dev/null @@ -1,5 +0,0 @@ -program overwrite_w_cas - read_wf = .True. - TOUCH read_wf - call extract_ref -end diff --git a/plugins/dress_zmq/EZFIO.cfg b/plugins/dress_zmq/EZFIO.cfg deleted file mode 100644 index 53519ec7..00000000 --- a/plugins/dress_zmq/EZFIO.cfg +++ /dev/null @@ -1,39 +0,0 @@ -[lambda_type] -type: Positive_int -doc: lambda type -interface: ezfio,provider,ocaml -default: 0 - -[energy] -type: double precision -doc: Calculated energy -interface: ezfio - -[energy_pt2] -type: double precision -doc: Calculated energy with PT2 contribution -interface: ezfio - -[perturbative_triples] -type: logical -doc: Compute perturbative contribution of the Triples -interface: ezfio,provider,ocaml -default: false - -[energy] -type: double precision -doc: Calculated energy -interface: ezfio - -[thresh_dressed_ci] -type: Threshold -doc: Threshold on the convergence of the dressed CI energy -interface: ezfio,provider,ocaml -default: 1.e-5 - -[n_it_max_dressed_ci] -type: Strictly_positive_int -doc: Maximum number of dressed CI iterations -interface: ezfio,provider,ocaml -default: 10 - diff --git a/plugins/dress_zmq/EZFIO.cfg.example b/plugins/dress_zmq/EZFIO.cfg.example new file mode 100644 index 00000000..49400b2f --- /dev/null +++ b/plugins/dress_zmq/EZFIO.cfg.example @@ -0,0 +1,12 @@ +[thresh_dressed_ci] +type: Threshold +doc: Threshold on the convergence of the dressed CI energy +interface: ezfio,provider,ocaml +default: 1.e-5 + +[n_it_max_dressed_ci] +type: Strictly_positive_int +doc: Maximum number of dressed CI iterations +interface: ezfio,provider,ocaml +default: 10 + diff --git a/plugins/dress_zmq/NEEDED_CHILDREN_MODULES b/plugins/dress_zmq/NEEDED_CHILDREN_MODULES index ac2d3444..55f8f738 100644 --- a/plugins/dress_zmq/NEEDED_CHILDREN_MODULES +++ b/plugins/dress_zmq/NEEDED_CHILDREN_MODULES @@ -1,2 +1 @@ -Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed - +Selectors_full Generators_full ZMQ diff --git a/plugins/dress_zmq/dress_general.irp.f b/plugins/dress_zmq/dress_general.irp.f index 6b68de74..29dc086d 100644 --- a/plugins/dress_zmq/dress_general.irp.f +++ b/plugins/dress_zmq/dress_general.irp.f @@ -27,7 +27,7 @@ subroutine run(N_st,energy) enddo SOFT_TOUCH psi_coef ci_energy_dressed call write_double(6,ci_energy_dressed(1),"Final dress energy") - call ezfio_set_dress_zmq_energy(ci_energy_dressed(1)) +! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1)) call save_wavefunction else E_new = 0.d0 @@ -53,7 +53,7 @@ subroutine run(N_st,energy) call write_double(6,delta_E,"delta_E") delta_E = dabs(delta_E) call save_wavefunction - call ezfio_set_dress_zmq_energy(ci_energy_dressed(1)) +! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1)) if (iteration >= n_it_dress_max) then exit endif @@ -79,7 +79,7 @@ subroutine print_cas_coefs end -subroutine run_pt2(N_st,energy) +subroutine run_pt2(N_st,energy,pt2) implicit none integer :: i,j,k integer, intent(in) :: N_st @@ -128,7 +128,7 @@ subroutine run_pt2(N_st,energy) print *, 'E+PT2 = ', energy+pt2 print *, '-----' - call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1)) +! call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1)) end diff --git a/plugins/dress_zmq/dress_slave.irp.f b/plugins/dress_zmq/dress_slave.irp.f index 0b742003..c7633b91 100644 --- a/plugins/dress_zmq/dress_slave.irp.f +++ b/plugins/dress_zmq/dress_slave.irp.f @@ -1,7 +1,7 @@ subroutine dress_slave implicit none BEGIN_DOC -! Helper program to compute the dress in distributed mode. +! Helper subroutine to compute the dress in distributed mode. END_DOC read_wf = .False. distributed_davidson = .False. diff --git a/plugins/dress_zmq/dress_zmq.irp.f b/plugins/dress_zmq/dress_zmq_routines.irp.f similarity index 100% rename from plugins/dress_zmq/dress_zmq.irp.f rename to plugins/dress_zmq/dress_zmq_routines.irp.f diff --git a/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES b/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES index 5d17e71f..8416d0f5 100644 --- a/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES +++ b/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -dress_zmq +dress_zmq DavidsonDressed Psiref_CAS MRPT_Utils Perturbation MRCC_Utils diff --git a/plugins/mrcc_sto/mrcc_sto.irp.f b/plugins/mrcc_sto/mrcc_sto.irp.f index 0eb6a75e..b8392f7f 100644 --- a/plugins/mrcc_sto/mrcc_sto.irp.f +++ b/plugins/mrcc_sto/mrcc_sto.irp.f @@ -5,6 +5,7 @@ program mrcc_sto ! TODO END_DOC call dress_zmq() + call ezfio_set_mrcc_sto_energy(ci_energy_dressed(1)) end diff --git a/src/Determinants/diagonalize_restart_and_save_two_states.irp.f b/src/DavidsonUndressed/diagonalize_restart_and_save_two_states.irp.f similarity index 100% rename from src/Determinants/diagonalize_restart_and_save_two_states.irp.f rename to src/DavidsonUndressed/diagonalize_restart_and_save_two_states.irp.f diff --git a/src/Determinants/save_HF_determinant.irp.f b/src/DavidsonUndressed/save_HF_determinant.irp.f similarity index 100% rename from src/Determinants/save_HF_determinant.irp.f rename to src/DavidsonUndressed/save_HF_determinant.irp.f diff --git a/src/Davidson/diagonalization.irp.f b/src/Determinants/sort_dets_ab.irp.f similarity index 100% rename from src/Davidson/diagonalization.irp.f rename to src/Determinants/sort_dets_ab.irp.f