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This commit is contained in:
Anthony Scemama 2018-12-28 19:44:10 +01:00
parent 062020ffdc
commit 162f96c28b
4 changed files with 8 additions and 2 deletions
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4
docs/source/auto_generate.py
View File

@ -212,6 +212,8 @@ def main():
entities = {}
for abs_module in os.listdir(SRC):
if os.path.islink(os.path.join(SRC,abs_module)):
continue
abs_module = os.path.join(SRC,abs_module)
if os.path.exists( os.path.join(abs_module, "README.rst") ):
read_entities = generate_providers(abs_module)
@ -221,6 +223,8 @@ def main():
for abs_module in os.listdir(SRC):
abs_module = os.path.join(SRC,abs_module)
if os.path.islink(os.path.join(SRC,abs_module)):
continue
if os.path.exists( os.path.join(abs_module, "README.rst") ):
generate_modules(abs_module,entities)

2
plugins/garniron/mrcepa0/NEED
View File

@ -1 +1 @@
DavidsonDressed Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
davidson_dressed perturbation selectors_full generators_full psiref_cas mrcc_utils zmq

3
plugins/tapplencourt/read_integral/NEED
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@ -1 +1,2 @@
AO_one_e_integrals MO_one_e_integrals Integrals_Bielec Hartree_Fock
ao_one_e_integrals mo_one_e_integrals hartree_fock
ao_two_e_integrals mo_two_e_integrals

1
src/hartree_fock/README.rst
View File

@ -17,6 +17,7 @@ It performs the following actions:
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
# :option:`scf_utils thresh_scf`
# :option:`scf_utils level_shift`