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Merge pull request #106 from QuantumPackage/kgasperich-patch-1

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add default kpt_num
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Kevin Gasperich 2020-05-29 10:19:45 -05:00 committed by GitHub
commit bc044948b3
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2 changed files with 4 additions and 5 deletions
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6
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -1462,10 +1462,8 @@ subroutine clear_mo_map
! Frees the memory of the MO map ! Frees the memory of the MO map
END_DOC END_DOC
call map_deinit(mo_integrals_map) call map_deinit(mo_integrals_map)
if (is_complex) then call map_deinit(mo_integrals_map_2)
call map_deinit(mo_integrals_map_2) FREE mo_integrals_map mo_integrals_map_2 mo_two_e_integrals_jj mo_two_e_integrals_jj_anti
endif
FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti
FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map
end end

3
src/nuclei/EZFIO.cfg
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@ -47,7 +47,8 @@ default: None
[kpt_num] [kpt_num]
doc: Number of k-points doc: Number of k-points
type: integer type: integer
interface: ezfio, provider interface: ezfio, provider, ocaml
default: 1
[kpt_pair_num] [kpt_pair_num]
doc: Number of k-point pairs doc: Number of k-point pairs