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Code Issues Releases Wiki Activity

H with pseudo doesnt segfault

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This commit is contained in:
Anthony Scemama 2016-05-10 18:38:54 +02:00
parent 078ee95e12
commit 330de7b32f
2 changed files with 28 additions and 13 deletions
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31
scripts/ezfio_interface/ezfio_generate_provider.py
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@ -22,6 +22,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
logical :: has logical :: has
PROVIDE ezfio_filename PROVIDE ezfio_filename
%(test_null_size)s
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has) call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
if (has) then if (has) then
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s) call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
@ -44,6 +45,7 @@ END_PROVIDER
def __repr__(self): def __repr__(self):
self.set_write() self.set_write()
self.set_test_null_size()
for v in self.values: for v in self.values:
if not v: if not v:
msg = "Error : %s is not set in EZFIO.cfg" % (v) msg = "Error : %s is not set in EZFIO.cfg" % (v)
@ -54,22 +56,31 @@ END_PROVIDER
return self.data % self.__dict__ return self.data % self.__dict__
def set_test_null_size(self):
if "size" not in self.__dict__:
self.__dict__["size"] = ""
if self.size != "":
self.test_null_size = "if (size(%s) == 0) return\n" % ( self.name )
else:
self.test_null_size = ""
def set_write(self): def set_write(self):
self.write = "" self.write = ""
if "size" in self.__dict__: if "size" in self.__dict__:
return return
if self.type in self.write_correspondance: else:
write = self.write_correspondance[self.type] if self.type in self.write_correspondance:
output = self.output write = self.write_correspondance[self.type]
name = self.name output = self.output
name = self.name
l_write = ["", l_write = ["",
" call write_time(%(output)s)", " call write_time(%(output)s)",
" call %(write)s(%(output)s, %(name)s, &", " call %(write)s(%(output)s, %(name)s, &",
" '%(name)s')", " '%(name)s')",
""] ""]
self.write = "\n".join(l_write) % locals() self.write = "\n".join(l_write) % locals()
def set_type(self, t): def set_type(self, t):
self.type = t.lower() self.type = t.lower()

10
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -3,10 +3,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
BEGIN_DOC BEGIN_DOC
! Pseudo-potential ! Pseudo-potential
END_DOC END_DOC
ao_pseudo_integral = 0.d0
if (do_pseudo) then if (do_pseudo) then
ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local if (pseudo_klocmax > 0) then
else ao_pseudo_integral += ao_pseudo_integral_local
ao_pseudo_integral = 0.d0 endif
if (pseudo_kmax > 0) then
ao_pseudo_integral += ao_pseudo_integral_non_local
endif
endif endif
END_PROVIDER END_PROVIDER