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fock(3e) DGEMM
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@ -227,6 +227,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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if(three_body_h_tc) then
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if(three_body_h_tc) then
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PROVIDE fock_3e_uhf_mo_b
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PROVIDE fock_3e_uhf_mo_b
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Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
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Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b
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@ -1120,7 +1120,7 @@ subroutine test_fock_3e_uhf_mo_cs()
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PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
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PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
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thr_ih = 1d-10
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thr_ih = 1d-8
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norm = 0.d0
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norm = 0.d0
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diff_tot = 0.d0
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diff_tot = 0.d0
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@ -1135,7 +1135,7 @@ subroutine test_fock_3e_uhf_mo_cs()
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print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
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print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
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print *, ' old value = ', I_old
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print *, ' old value = ', I_old
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print *, ' new value = ', I_new
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print *, ' new value = ', I_new
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stop
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!stop
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endif
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endif
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norm += dabs(I_old)
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norm += dabs(I_old)
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@ -1159,7 +1159,7 @@ subroutine test_fock_3e_uhf_mo_a()
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PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
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PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
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thr_ih = 1d-10
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thr_ih = 1d-8
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norm = 0.d0
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norm = 0.d0
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diff_tot = 0.d0
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diff_tot = 0.d0
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@ -1174,7 +1174,7 @@ subroutine test_fock_3e_uhf_mo_a()
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print *, ' problem in fock_3e_uhf_mo_a on ', j, i
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print *, ' problem in fock_3e_uhf_mo_a on ', j, i
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print *, ' old value = ', I_old
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print *, ' old value = ', I_old
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print *, ' new value = ', I_new
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print *, ' new value = ', I_new
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stop
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!stop
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endif
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endif
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norm += dabs(I_old)
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norm += dabs(I_old)
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@ -1198,7 +1198,7 @@ subroutine test_fock_3e_uhf_mo_b()
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PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
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PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
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thr_ih = 1d-10
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thr_ih = 1d-8
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norm = 0.d0
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norm = 0.d0
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diff_tot = 0.d0
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diff_tot = 0.d0
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@ -1213,7 +1213,7 @@ subroutine test_fock_3e_uhf_mo_b()
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print *, ' problem in fock_3e_uhf_mo_b on ', j, i
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print *, ' problem in fock_3e_uhf_mo_b on ', j, i
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print *, ' old value = ', I_old
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print *, ' old value = ', I_old
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print *, ' new value = ', I_new
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print *, ' new value = ', I_new
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stop
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!stop
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endif
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endif
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norm += dabs(I_old)
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norm += dabs(I_old)
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