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Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
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commit
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@ -1462,10 +1462,8 @@ subroutine clear_mo_map
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! Frees the memory of the MO map
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! Frees the memory of the MO map
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END_DOC
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END_DOC
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call map_deinit(mo_integrals_map)
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call map_deinit(mo_integrals_map)
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if (is_complex) then
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call map_deinit(mo_integrals_map_2)
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call map_deinit(mo_integrals_map_2)
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endif
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FREE mo_integrals_map mo_integrals_map_2 mo_two_e_integrals_jj mo_two_e_integrals_jj_anti
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FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti
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FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map
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FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map
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end
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end
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@ -47,7 +47,8 @@ default: None
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[kpt_num]
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[kpt_num]
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doc: Number of k-points
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doc: Number of k-points
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type: integer
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type: integer
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interface: ezfio, provider
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interface: ezfio, provider, ocaml
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default: 1
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[kpt_pair_num]
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[kpt_pair_num]
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doc: Number of k-point pairs
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doc: Number of k-point pairs
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