From e39afd6c2c0982bc36e78f49c3b215723a081b4c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 25 Jul 2015 00:26:00 +0200 Subject: [PATCH] Corrected bug with missing README files --- plugins/Perturbation/README.rst | 36 +++++++-------- plugins/Psiref_Utils/README.rst | 79 +++++++++++++++++++++++++++++++++ plugins/QmcChem/.gitignore | 2 +- scripts/module/update_README.py | 7 ++- 4 files changed, 103 insertions(+), 21 deletions(-) diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 9162e94b..7be62489 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,92 +85,92 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/plugins/Psiref_Utils/README.rst b/plugins/Psiref_Utils/README.rst index 75269412..167725a3 100644 --- a/plugins/Psiref_Utils/README.rst +++ b/plugins/Psiref_Utils/README.rst @@ -13,3 +13,82 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. +`h_matrix_ref `_ + Undocumented + + +`idx_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`idx_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`n_det_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`n_det_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_coef_ref_diagonalized `_ + Undocumented + + +`psi_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`psi_non_ref_coef `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`psi_non_ref_coef_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_non_ref_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_ref_coef `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_ref_coef_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_ref_energy `_ + Undocumented + + +`psi_ref_energy_diagonalized `_ + Undocumented + + +`psi_ref_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 6ed62124..f2a19776 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -20,4 +20,4 @@ ezfio_interface.irp.f irpf90.make irpf90_entities save_for_qmcchem -tags +tags \ No newline at end of file diff --git a/scripts/module/update_README.py b/scripts/module/update_README.py index 8cc102c3..51751102 100755 --- a/scripts/module/update_README.py +++ b/scripts/module/update_README.py @@ -46,8 +46,11 @@ def fetch_splitted_data(): The result is given as a list of strings """ - with open(README, 'r') as f: - data = f.read() + try: + with open(README, 'r') as f: + data = f.read() + except IOError: + return [] # Place sentinels data = data.replace(Doc_key, Sentinel + Doc_key)