mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
Makefile
This commit is contained in:
parent
f28bc742a8
commit
d34184d70c
@ -27,7 +27,7 @@ default: $(ALL_EXE) .gitignore
|
||||
tests: $(ALL_TESTS)
|
||||
|
||||
.gitignore: $(MLFILES) $(MLIFILES)
|
||||
@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
|
||||
@for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \
|
||||
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
|
||||
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
|
||||
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
|
||||
|
@ -108,7 +108,7 @@ END_DOC
|
||||
TOUCH mo_coef level_shift
|
||||
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
|
||||
energy_SCF = SCF_energy
|
||||
if (level_shift-level_shift_save > 50.d0) then
|
||||
if (level_shift-level_shift_save > 40.d0) then
|
||||
level_shift = level_shift_save
|
||||
SOFT_TOUCH level_shift
|
||||
exit
|
||||
|
Loading…
Reference in New Issue
Block a user