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78 lines
1.4 KiB
Fortran
78 lines
1.4 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! Fock matrix alpha from three-electron terms
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!
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! WARNING :: non hermitian if bi-ortho MOS used
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!
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END_DOC
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implicit none
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' Providing fock_3e_uhf_mo_a ...'
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!call wall_time(ti)
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! CLOSED-SHELL PART
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PROVIDE fock_3e_uhf_mo_cs
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fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
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if(elec_alpha_num .ne. elec_beta_num) then
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! OPEN-SHELL PART
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PROVIDE fock_3e_uhf_mo_a_os
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fock_3e_uhf_mo_a += fock_3e_uhf_mo_a_os
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endif
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!call wall_time(tf)
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!print *, ' Wall time for fock_3e_uhf_mo_a (min) =', (tf - ti)/60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! Fock matrix beta from three-electron terms
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!
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! WARNING :: non hermitian if bi-ortho MOS used
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!
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END_DOC
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implicit none
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' Providing and fock_3e_uhf_mo_b ...'
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!call wall_time(ti)
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! CLOSED-SHELL PART
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PROVIDE fock_3e_uhf_mo_cs
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fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
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if(elec_alpha_num .ne. elec_beta_num) then
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! OPEN-SHELL PART
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PROVIDE fock_3e_uhf_mo_b_os
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fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os
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endif
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!call wall_time(tf)
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!print *, ' Wall time for fock_3e_uhf_mo_b =', tf - ti
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END_PROVIDER
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! ---
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