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set the threshold_cycle to 1e-10 by default

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eginer 2023-03-29 15:47:59 +02:00
parent 436b881580
commit 6d7d7ccfb4
2 changed files with 2 additions and 1 deletions
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1
src/bi_ort_ints/total_twoe_pot.irp.f
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@ -57,6 +57,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE ao_tc_sym_two_e_pot_in_map PROVIDE ao_tc_sym_two_e_pot_in_map
!!! TODO :: OPENMP
do j = 1, ao_num do j = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
do i = 1, ao_num do i = 1, ao_num

2
src/tc_keywords/EZFIO.cfg
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@ -50,7 +50,7 @@ default: 1.e-5
type: Threshold type: Threshold
doc: Thresholds to cycle the integrals with the envelop doc: Thresholds to cycle the integrals with the envelop
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-15 default: 1.e-10
[max_it_dav] [max_it_dav]
type: integer type: integer