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fixed bug in weird dependence of mu(r)
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@ -9,6 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
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END_DOC
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END_DOC
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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double precision :: get_two_e_integral
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double precision :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
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do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
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m = list_valence_orb_for_hf(orb_m,1)
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m = list_valence_orb_for_hf(orb_m,1)
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do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2
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do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2
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@ -235,6 +235,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
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END_DOC
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END_DOC
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
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double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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do orb_m = 1, n_act_orb ! electron 1
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do orb_m = 1, n_act_orb ! electron 1
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m = list_act(orb_m)
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m = list_act(orb_m)
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do orb_n = 1, n_act_orb ! electron 2
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do orb_n = 1, n_act_orb ! electron 2
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@ -264,6 +265,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
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END_DOC
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END_DOC
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
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double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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do orb_m = 1, n_act_orb ! electron 1
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do orb_m = 1, n_act_orb ! electron 1
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m = list_act(orb_m)
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m = list_act(orb_m)
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do orb_n = 1, n_inact_orb ! electron 2
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do orb_n = 1, n_inact_orb ! electron 2
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@ -293,6 +295,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
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END_DOC
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END_DOC
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
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double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
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double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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do orb_m = 1, n_inact_orb ! electron 1
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do orb_m = 1, n_inact_orb ! electron 1
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m = list_inact(orb_m)
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m = list_inact(orb_m)
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do orb_n = 1, n_inact_orb ! electron 2
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do orb_n = 1, n_inact_orb ! electron 2
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