Minor changes

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
 #################

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',
         ""
     ]

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))

plugins/QmcChem/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Determinants DensityFit
+Determinants

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 <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
+`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L2>`_
   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
   <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
   title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
 
 
-`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
-  Pseudo-potential
-
-
-`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
-  Local pseudo-potential
-
-
-`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
-  Local pseudo-potential
-
-
-`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
+`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
   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
   <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
   title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
 
 
-`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
-  Pseudo-potential expressed in the basis of ao products
-
-
 `save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
   Undocumented
 
 
-`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
+`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L105>`_
   Undocumented
 
 
@@ -58,5 +42,4 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
-* `DensityFit <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit>`_
 

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)),

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)")
 
     # ~#~#~#~#~#~#~#~ #