From b3996d7b4d87d91439a965f505bcf1fb20c7b53e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 30 Jun 2015 10:46:50 +0200 Subject: [PATCH] Minor changes --- config/ifort.cfg | 2 +- configure | 3 ++- plugins/MRCC/mrcc.irp.f | 3 +++ plugins/QmcChem/NEEDED_CHILDREN_MODULES | 2 +- plugins/QmcChem/README.rst | 23 +++-------------------- scripts/compilation/qp_create_ninja.py | 2 +- scripts/ezfio_interface/ei_handler.py | 2 +- 7 files changed, 12 insertions(+), 25 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index e1a0dadf..66dc6d72 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz +FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# diff --git a/configure b/configure index b810f600..840c721c 100755 --- a/configure +++ b/configure @@ -426,7 +426,8 @@ def create_ninja_and_rc(l_installed): 'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"', 'export PATH="${PATH}":"${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml', 'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"', - 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "" + 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "", + 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh}"', "", 'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true', "" ] diff --git a/plugins/MRCC/mrcc.irp.f b/plugins/MRCC/mrcc.irp.f index 2b879882..30f6645b 100644 --- a/plugins/MRCC/mrcc.irp.f +++ b/plugins/MRCC/mrcc.irp.f @@ -59,6 +59,9 @@ subroutine run_mrcc call diagonalize_ci_dressed E_new = sum(ci_energy_dressed) delta_E = dabs(E_new - E_old) + if (iteration > 20) then + exit + endif enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call ezfio_set_mrcc_energy(ci_energy_dressed(1)) diff --git a/plugins/QmcChem/NEEDED_CHILDREN_MODULES b/plugins/QmcChem/NEEDED_CHILDREN_MODULES index f7ed9913..aae89501 100644 --- a/plugins/QmcChem/NEEDED_CHILDREN_MODULES +++ b/plugins/QmcChem/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants DensityFit +Determinants diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst index 9a390cfd..8debf80c 100644 --- a/plugins/QmcChem/README.rst +++ b/plugins/QmcChem/README.rst @@ -8,41 +8,25 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ao_pseudo_grid `_ +`ao_pseudo_grid `_ Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C .br -`aux_pseudo_integral `_ - Pseudo-potential - - -`aux_pseudo_integral_local `_ - Local pseudo-potential - - -`aux_pseudo_integral_non_local `_ - Local pseudo-potential - - -`mo_pseudo_grid `_ +`mo_pseudo_grid `_ Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C .br -`pseudo_matrix `_ - Pseudo-potential expressed in the basis of ao products - - `save_for_qmc `_ Undocumented -`test_pseudo_grid_ao `_ +`test_pseudo_grid_ao `_ Undocumented @@ -58,5 +42,4 @@ Needed Modules .. image:: tree_dependency.png * `Determinants `_ -* `DensityFit `_ diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 5b99e38d..e64d0a5e 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -257,7 +257,7 @@ def ninja_ezfio_rule(): install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a") l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag - l_cmd += ["ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)] + l_cmd += ["rm -f make.config ; ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)] l_string = ["rule build_ezfio", " command = {0}".format(" ; ".join(l_cmd)), diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index c92ac572..fccf006f 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -131,7 +131,7 @@ def get_type_dict(): fancy_type['bool'] = Type(None, "bool", "logical") fancy_type['character*(32)'] = Type(None, "string", "character*(32)") - fancy_type['character*(64)'] = Type(None, "string", "character*(68)") + fancy_type['character*(64)'] = Type(None, "string", "character*(64)") fancy_type['character*(256)'] = Type(None, "string", "character*(256)") # ~#~#~#~#~#~#~#~ #