From 187d7dc66f87d0a117a107bdddfbb946b76772ec Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 19 Feb 2018 15:14:17 +0100 Subject: [PATCH] Moved DavidsonDressed in plugins --- plugins/All_singles/NEEDED_CHILDREN_MODULES | 2 +- plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES | 2 +- plugins/CID/NEEDED_CHILDREN_MODULES | 2 +- plugins/CID_selected/NEEDED_CHILDREN_MODULES | 2 +- plugins/CIS/NEEDED_CHILDREN_MODULES | 2 +- plugins/CISD/NEEDED_CHILDREN_MODULES | 2 +- plugins/Casino/NEEDED_CHILDREN_MODULES | 2 +- .../DavidsonDressed/NEEDED_CHILDREN_MODULES | 1 + {src => plugins}/DavidsonDressed/README.rst | 0 .../DavidsonDressed/diagonalize_CI.irp.f | 0 plugins/Full_CI/NEEDED_CHILDREN_MODULES | 2 +- plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRPT/NEEDED_CHILDREN_MODULES | 2 +- plugins/Properties/NEEDED_CHILDREN_MODULES | 2 +- plugins/QMC/NEEDED_CHILDREN_MODULES | 2 +- .../UndressedMethod/NEEDED_CHILDREN_MODULES | 1 - src/{Davidson_Utils => Davidson}/EZFIO.cfg | 0 src/Davidson/NEEDED_CHILDREN_MODULES | 2 +- src/Davidson/README.rst | 325 ++++++++++++++++- .../davidson_parallel.irp.f | 0 .../diagonalization.irp.f | 0 .../diagonalization_hs2_dressed.irp.f | 0 .../diagonalize_CI.irp.f | 0 .../find_reference.irp.f | 0 .../parameters.irp.f | 0 src/{Davidson_Utils => Davidson}/u0Hu0.irp.f | 0 src/DavidsonDressed/NEEDED_CHILDREN_MODULES | 1 - src/DavidsonUndressed/NEEDED_CHILDREN_MODULES | 1 + .../DavidsonUndressed}/README.rst | 8 +- .../davidson_slave.irp.f | 0 .../diag_restart_save_all_states.irp.f | 0 .../diag_restart_save_lowest_state.irp.f | 0 .../diag_restart_save_one_state.irp.f | 0 .../guess_lowest_state.irp.f | 0 .../null_dressing_vector.irp.f | 0 .../print_H_matrix_restart.irp.f | 0 .../print_energy.irp.f | 0 src/Davidson_Utils/NEEDED_CHILDREN_MODULES | 1 - src/Davidson_Utils/README.rst | 331 ------------------ 39 files changed, 340 insertions(+), 355 deletions(-) create mode 100644 plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES rename {src => plugins}/DavidsonDressed/README.rst (100%) rename {src => plugins}/DavidsonDressed/diagonalize_CI.irp.f (100%) delete mode 100644 plugins/UndressedMethod/NEEDED_CHILDREN_MODULES rename src/{Davidson_Utils => Davidson}/EZFIO.cfg (100%) rename src/{Davidson_Utils => Davidson}/davidson_parallel.irp.f (100%) rename src/{Davidson_Utils => Davidson}/diagonalization.irp.f (100%) rename src/{Davidson_Utils => Davidson}/diagonalization_hs2_dressed.irp.f (100%) rename src/{Davidson_Utils => Davidson}/diagonalize_CI.irp.f (100%) rename src/{Davidson_Utils => Davidson}/find_reference.irp.f (100%) rename src/{Davidson_Utils => Davidson}/parameters.irp.f (100%) rename src/{Davidson_Utils => Davidson}/u0Hu0.irp.f (100%) delete mode 100644 src/DavidsonDressed/NEEDED_CHILDREN_MODULES create mode 100644 src/DavidsonUndressed/NEEDED_CHILDREN_MODULES rename {plugins/UndressedMethod => src/DavidsonUndressed}/README.rst (70%) rename src/{Davidson => DavidsonUndressed}/davidson_slave.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/diag_restart_save_all_states.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/diag_restart_save_lowest_state.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/diag_restart_save_one_state.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/guess_lowest_state.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/null_dressing_vector.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/print_H_matrix_restart.irp.f (100%) rename src/{Davidson => DavidsonUndressed}/print_energy.irp.f (100%) delete mode 100644 src/Davidson_Utils/NEEDED_CHILDREN_MODULES delete mode 100644 src/Davidson_Utils/README.rst diff --git a/plugins/All_singles/NEEDED_CHILDREN_MODULES b/plugins/All_singles/NEEDED_CHILDREN_MODULES index ee0ff040..6f46f9e1 100644 --- a/plugins/All_singles/NEEDED_CHILDREN_MODULES +++ b/plugins/All_singles/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson +Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed diff --git a/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES b/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES index 6ff49e64..91dd3eff 100644 --- a/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES +++ b/plugins/CAS_SD_ZMQ/NEEDED_CHILDREN_MODULES @@ -1,2 +1,2 @@ -Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson +Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed diff --git a/plugins/CID/NEEDED_CHILDREN_MODULES b/plugins/CID/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CID/NEEDED_CHILDREN_MODULES +++ b/plugins/CID/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/CID_selected/NEEDED_CHILDREN_MODULES b/plugins/CID_selected/NEEDED_CHILDREN_MODULES index 6b12c0ee..ea9febd6 100644 --- a/plugins/CID_selected/NEEDED_CHILDREN_MODULES +++ b/plugins/CID_selected/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation CID Davidson +Perturbation CID DavidsonUndressed diff --git a/plugins/CIS/NEEDED_CHILDREN_MODULES b/plugins/CIS/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CIS/NEEDED_CHILDREN_MODULES +++ b/plugins/CIS/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/CISD/NEEDED_CHILDREN_MODULES b/plugins/CISD/NEEDED_CHILDREN_MODULES index 1632a44d..3272abe5 100644 --- a/plugins/CISD/NEEDED_CHILDREN_MODULES +++ b/plugins/CISD/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Selectors_full SingleRefMethod Davidson +Selectors_full SingleRefMethod DavidsonUndressed diff --git a/plugins/Casino/NEEDED_CHILDREN_MODULES b/plugins/Casino/NEEDED_CHILDREN_MODULES index 34de8ddb..2a87d1c1 100644 --- a/plugins/Casino/NEEDED_CHILDREN_MODULES +++ b/plugins/Casino/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson +Determinants DavidsonUndressed diff --git a/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES b/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..7c334dc7 --- /dev/null +++ b/plugins/DavidsonDressed/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Davidson diff --git a/src/DavidsonDressed/README.rst b/plugins/DavidsonDressed/README.rst similarity index 100% rename from src/DavidsonDressed/README.rst rename to plugins/DavidsonDressed/README.rst diff --git a/src/DavidsonDressed/diagonalize_CI.irp.f b/plugins/DavidsonDressed/diagonalize_CI.irp.f similarity index 100% rename from src/DavidsonDressed/diagonalize_CI.irp.f rename to plugins/DavidsonDressed/diagonalize_CI.irp.f diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index ad5f053f..2003b174 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson +Perturbation Selectors_full Generators_full DavidsonUndressed diff --git a/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES index 1d6553e8..cc81a88f 100644 --- a/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson +Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed diff --git a/plugins/MRPT/NEEDED_CHILDREN_MODULES b/plugins/MRPT/NEEDED_CHILDREN_MODULES index 281fbc60..714b3354 100644 --- a/plugins/MRPT/NEEDED_CHILDREN_MODULES +++ b/plugins/MRPT/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MRPT_Utils Selectors_full Generators_full +MRPT_Utils Selectors_full Generators_full DavidsonUndressed diff --git a/plugins/Properties/NEEDED_CHILDREN_MODULES b/plugins/Properties/NEEDED_CHILDREN_MODULES index 320d5dd0..13e586e2 100644 --- a/plugins/Properties/NEEDED_CHILDREN_MODULES +++ b/plugins/Properties/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson +Determinants DavidsonUndressed diff --git a/plugins/QMC/NEEDED_CHILDREN_MODULES b/plugins/QMC/NEEDED_CHILDREN_MODULES index 9a2f60c0..b10f6fee 100644 --- a/plugins/QMC/NEEDED_CHILDREN_MODULES +++ b/plugins/QMC/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson Full_CI_ZMQ +Determinants DavidsonUndressed Full_CI_ZMQ diff --git a/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES b/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 8b137891..00000000 --- a/plugins/UndressedMethod/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ - diff --git a/src/Davidson_Utils/EZFIO.cfg b/src/Davidson/EZFIO.cfg similarity index 100% rename from src/Davidson_Utils/EZFIO.cfg rename to src/Davidson/EZFIO.cfg diff --git a/src/Davidson/NEEDED_CHILDREN_MODULES b/src/Davidson/NEEDED_CHILDREN_MODULES index 22a71c5e..aae89501 100644 --- a/src/Davidson/NEEDED_CHILDREN_MODULES +++ b/src/Davidson/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Davidson_Utils +Determinants diff --git a/src/Davidson/README.rst b/src/Davidson/README.rst index e11d0703..19499c1f 100644 --- a/src/Davidson/README.rst +++ b/src/Davidson/README.rst @@ -1,14 +1,331 @@ -================= -DavidsonUndressed -================= +Davidson_Utils +============== + +Abstract module for Davidson diagonalization. Contains everything required for the +Davidson algorithm, dressed or not. If a dressing is used, the dressing column should +be defined and the DavidsonDressed module should be used. If no dressing is required, +the Davidson module should be used, and it has a default null dressing vector. -Module for main files with undressed Davidson Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Determinants `_ + Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +`ci_eigenvectors `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_s2 `_ + Eigenvectors/values of the CI matrix + + +`ci_electronic_energy `_ + Eigenvectors/values of the CI matrix + + +`ci_energy `_ + N_states lowest eigenvalues of the CI matrix + + +`davidson_collector `_ + Undocumented + + +`davidson_converged `_ + True if the Davidson algorithm is converged + + +`davidson_criterion `_ + Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] + + +`davidson_diag `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj_sjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + S2_out : Output : s^2 + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized. Assumed > sze + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hs2 `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_pull_results `_ + Undocumented + + +`davidson_push_results `_ + Undocumented + + +`davidson_run_slave `_ + Undocumented + + +`davidson_slave `_ + Undocumented + + +`davidson_slave_inproc `_ + Undocumented + + +`davidson_slave_tcp `_ + Undocumented + + +`davidson_slave_work `_ + Undocumented + + +`davidson_sze_max `_ + Number of micro-iterations before re-contracting + + +`det_inf `_ + Ordering function for determinants + + +`diag_and_save `_ + Undocumented + + +`diagonalize_ci `_ + Replace the coefficients of the CI states by the coefficients of the + eigenstates of the CI matrix + + +`disk_based_davidson `_ + If true, disk space is used to store the vectors + + +`distributed_davidson `_ + If true, use the distributed algorithm + + +`find_reference `_ + Undocumented + + +`first_guess `_ + Select all the determinants with the lowest energy as a starting point. + + +`h_s2_u_0_nstates `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + S2_jj : array of + + +`h_s2_u_0_nstates_openmp `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + Assumes that the determinants are in psi_det + .br + istart, iend, ishift, istep are used in ZMQ parallelization. + + +`h_s2_u_0_nstates_openmp_work `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_1 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_2 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_3 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_4 `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_openmp_work_n_int `_ + Computes v_t = H|u_t> and s_t = S^2 |u_t> + .br + Default should be 1,N_det,0,1 + + +`h_s2_u_0_nstates_test `_ + Undocumented + + +`h_s2_u_0_nstates_zmq `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + S2_jj : array of + + +`h_u_0_nstates `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + + +`n_states_diag `_ + Number of states to consider during the Davdison diagonalization + + +`nthreads_davidson `_ + Number of threads for Davdison + + +`print_h_matrix_restart `_ + Undocumented + + +`provide_everything `_ + Undocumented + + +`psi_energy `_ + Energy of the current wave function + + +`routine `_ + Undocumented + + +`sort_dets_ab `_ + Uncodumented : TODO + + +`sort_dets_ab_v `_ + Uncodumented : TODO + + +`sort_dets_ba_v `_ + Uncodumented : TODO + + +`state_following `_ + If true, the states are re-ordered to match the input states + + +`tamiser `_ + Uncodumented : TODO + + +`threshold_davidson `_ + Thresholds of Davidson's algorithm + + +`u_0_h_u_0 `_ + Computes e_0 = / + .br + n : number of determinants + .br + diff --git a/src/Davidson_Utils/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f similarity index 100% rename from src/Davidson_Utils/davidson_parallel.irp.f rename to src/Davidson/davidson_parallel.irp.f diff --git a/src/Davidson_Utils/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f similarity index 100% rename from src/Davidson_Utils/diagonalization.irp.f rename to src/Davidson/diagonalization.irp.f diff --git a/src/Davidson_Utils/diagonalization_hs2_dressed.irp.f b/src/Davidson/diagonalization_hs2_dressed.irp.f similarity index 100% rename from src/Davidson_Utils/diagonalization_hs2_dressed.irp.f rename to src/Davidson/diagonalization_hs2_dressed.irp.f diff --git a/src/Davidson_Utils/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f similarity index 100% rename from src/Davidson_Utils/diagonalize_CI.irp.f rename to src/Davidson/diagonalize_CI.irp.f diff --git a/src/Davidson_Utils/find_reference.irp.f b/src/Davidson/find_reference.irp.f similarity index 100% rename from src/Davidson_Utils/find_reference.irp.f rename to src/Davidson/find_reference.irp.f diff --git a/src/Davidson_Utils/parameters.irp.f b/src/Davidson/parameters.irp.f similarity index 100% rename from src/Davidson_Utils/parameters.irp.f rename to src/Davidson/parameters.irp.f diff --git a/src/Davidson_Utils/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f similarity index 100% rename from src/Davidson_Utils/u0Hu0.irp.f rename to src/Davidson/u0Hu0.irp.f diff --git a/src/DavidsonDressed/NEEDED_CHILDREN_MODULES b/src/DavidsonDressed/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 22a71c5e..00000000 --- a/src/DavidsonDressed/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Davidson_Utils diff --git a/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES b/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..7c334dc7 --- /dev/null +++ b/src/DavidsonUndressed/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Davidson diff --git a/plugins/UndressedMethod/README.rst b/src/DavidsonUndressed/README.rst similarity index 70% rename from plugins/UndressedMethod/README.rst rename to src/DavidsonUndressed/README.rst index 1b739e5c..e11d0703 100644 --- a/plugins/UndressedMethod/README.rst +++ b/src/DavidsonUndressed/README.rst @@ -1,8 +1,8 @@ -=============== -UndressedMethod -=============== +================= +DavidsonUndressed +================= -Defines a null dressing vector +Module for main files with undressed Davidson Needed Modules ============== diff --git a/src/Davidson/davidson_slave.irp.f b/src/DavidsonUndressed/davidson_slave.irp.f similarity index 100% rename from src/Davidson/davidson_slave.irp.f rename to src/DavidsonUndressed/davidson_slave.irp.f diff --git a/src/Davidson/diag_restart_save_all_states.irp.f b/src/DavidsonUndressed/diag_restart_save_all_states.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_all_states.irp.f rename to src/DavidsonUndressed/diag_restart_save_all_states.irp.f diff --git a/src/Davidson/diag_restart_save_lowest_state.irp.f b/src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_lowest_state.irp.f rename to src/DavidsonUndressed/diag_restart_save_lowest_state.irp.f diff --git a/src/Davidson/diag_restart_save_one_state.irp.f b/src/DavidsonUndressed/diag_restart_save_one_state.irp.f similarity index 100% rename from src/Davidson/diag_restart_save_one_state.irp.f rename to src/DavidsonUndressed/diag_restart_save_one_state.irp.f diff --git a/src/Davidson/guess_lowest_state.irp.f b/src/DavidsonUndressed/guess_lowest_state.irp.f similarity index 100% rename from src/Davidson/guess_lowest_state.irp.f rename to src/DavidsonUndressed/guess_lowest_state.irp.f diff --git a/src/Davidson/null_dressing_vector.irp.f b/src/DavidsonUndressed/null_dressing_vector.irp.f similarity index 100% rename from src/Davidson/null_dressing_vector.irp.f rename to src/DavidsonUndressed/null_dressing_vector.irp.f diff --git a/src/Davidson/print_H_matrix_restart.irp.f b/src/DavidsonUndressed/print_H_matrix_restart.irp.f similarity index 100% rename from src/Davidson/print_H_matrix_restart.irp.f rename to src/DavidsonUndressed/print_H_matrix_restart.irp.f diff --git a/src/Davidson/print_energy.irp.f b/src/DavidsonUndressed/print_energy.irp.f similarity index 100% rename from src/Davidson/print_energy.irp.f rename to src/DavidsonUndressed/print_energy.irp.f diff --git a/src/Davidson_Utils/NEEDED_CHILDREN_MODULES b/src/Davidson_Utils/NEEDED_CHILDREN_MODULES deleted file mode 100644 index aae89501..00000000 --- a/src/Davidson_Utils/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants diff --git a/src/Davidson_Utils/README.rst b/src/Davidson_Utils/README.rst deleted file mode 100644 index 19499c1f..00000000 --- a/src/Davidson_Utils/README.rst +++ /dev/null @@ -1,331 +0,0 @@ -Davidson_Utils -============== - -Abstract module for Davidson diagonalization. Contains everything required for the -Davidson algorithm, dressed or not. If a dressing is used, the dressing column should -be defined and the DavidsonDressed module should be used. If no dressing is required, -the Davidson module should be used, and it has a default null dressing vector. - - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -.. image:: tree_dependency.png - -* `Determinants `_ - -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -`ci_eigenvectors `_ - Eigenvectors/values of the CI matrix - - -`ci_eigenvectors_s2 `_ - Eigenvectors/values of the CI matrix - - -`ci_electronic_energy `_ - Eigenvectors/values of the CI matrix - - -`ci_energy `_ - N_states lowest eigenvalues of the CI matrix - - -`davidson_collector `_ - Undocumented - - -`davidson_converged `_ - True if the Davidson algorithm is converged - - -`davidson_criterion `_ - Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] - - -`davidson_diag `_ - Davidson diagonalization. - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit number for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hjj `_ - Davidson diagonalization with specific diagonal elements of the H matrix - .br - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - N_st_diag : Number of states in which H is diagonalized - .br - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hjj_sjj `_ - Davidson diagonalization with specific diagonal elements of the H matrix - .br - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - .br - S2_out : Output : s^2 - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - N_st_diag : Number of states in which H is diagonalized. Assumed > sze - .br - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_hs2 `_ - Davidson diagonalization. - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit number for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_pull_results `_ - Undocumented - - -`davidson_push_results `_ - Undocumented - - -`davidson_run_slave `_ - Undocumented - - -`davidson_slave `_ - Undocumented - - -`davidson_slave_inproc `_ - Undocumented - - -`davidson_slave_tcp `_ - Undocumented - - -`davidson_slave_work `_ - Undocumented - - -`davidson_sze_max `_ - Number of micro-iterations before re-contracting - - -`det_inf `_ - Ordering function for determinants - - -`diag_and_save `_ - Undocumented - - -`diagonalize_ci `_ - Replace the coefficients of the CI states by the coefficients of the - eigenstates of the CI matrix - - -`disk_based_davidson `_ - If true, disk space is used to store the vectors - - -`distributed_davidson `_ - If true, use the distributed algorithm - - -`find_reference `_ - Undocumented - - -`first_guess `_ - Select all the determinants with the lowest energy as a starting point. - - -`h_s2_u_0_nstates `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - S2_jj : array of - - -`h_s2_u_0_nstates_openmp `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - Assumes that the determinants are in psi_det - .br - istart, iend, ishift, istep are used in ZMQ parallelization. - - -`h_s2_u_0_nstates_openmp_work `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_1 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_2 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_3 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_4 `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_openmp_work_n_int `_ - Computes v_t = H|u_t> and s_t = S^2 |u_t> - .br - Default should be 1,N_det,0,1 - - -`h_s2_u_0_nstates_test `_ - Undocumented - - -`h_s2_u_0_nstates_zmq `_ - Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - S2_jj : array of - - -`h_u_0_nstates `_ - Computes v_0 = H|u_0> - .br - n : number of determinants - .br - H_jj : array of - .br - - -`n_states_diag `_ - Number of states to consider during the Davdison diagonalization - - -`nthreads_davidson `_ - Number of threads for Davdison - - -`print_h_matrix_restart `_ - Undocumented - - -`provide_everything `_ - Undocumented - - -`psi_energy `_ - Energy of the current wave function - - -`routine `_ - Undocumented - - -`sort_dets_ab `_ - Uncodumented : TODO - - -`sort_dets_ab_v `_ - Uncodumented : TODO - - -`sort_dets_ba_v `_ - Uncodumented : TODO - - -`state_following `_ - If true, the states are re-ordered to match the input states - - -`tamiser `_ - Uncodumented : TODO - - -`threshold_davidson `_ - Thresholds of Davidson's algorithm - - -`u_0_h_u_0 `_ - Computes e_0 = / - .br - n : number of determinants - .br -