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https://github.com/QuantumPackage/qp2.git
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start optim normal ordering
This commit is contained in:
Abdallah Ammar
parent
501b9d6487
commit
b48e6b269d
@ -14,7 +14,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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integer :: i, h1, p1, h2, p2
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integer :: hh1, hh2, pp1, pp2
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integer :: Ne(2)
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double precision :: hthree_aba, hthree_aaa, hthree_aab
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double precision :: hthree_aaa, hthree_aab
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double precision :: wall0, wall1
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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@ -39,57 +39,65 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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if(core_tc_op) then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
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key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
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call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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else
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call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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normal_two_body_bi_orth = 0.d0
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! opposite spin double excitations : s1 /= s2
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normal_two_body_bi_orth(:,:,:,:) = no_aba_contraction(:,:,:,:)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
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!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aab, hthree_aaa) &
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!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth)
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!$OMP DO SCHEDULE (static)
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do hh1 = 1, n_act_orb
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h1 = list_act(hh1)
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do pp1 = 1, n_act_orb
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p1 = list_act(pp1)
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do hh2 = 1, n_act_orb
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h2 = list_act(hh2)
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do pp2 = 1, n_act_orb
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p2 = list_act(pp2)
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! all contributions from the 3-e terms to the double excitations
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! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
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! opposite spin double excitations : s1 /= s2
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call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
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! same spin double excitations : s1 == s2
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if(h1<h2.and.p1.gt.p2)then
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if((h1 < h2) .and. (p1 > p2)) then
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! with opposite spin contributions
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call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
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! same spin double excitations with same spin contributions
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if(Ne(2).ge.3)then
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if(Ne(2) .ge. 3) then
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call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
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else
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hthree_aaa = 0.d0
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endif
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else
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! with opposite spin contributions
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call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
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if(Ne(2).ge.3)then
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if(Ne(2) .ge. 3) then
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! same spin double excitations with same spin contributions
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call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
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else
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hthree_aaa = 0.d0
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endif
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endif
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normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
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normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aab + hthree_aaa)
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enddo
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enddo
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enddo
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@ -116,178 +124,6 @@ END_PROVIDER
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! ---
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subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer, intent(in) :: Nint, h1, h2, p1, p2
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integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
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double precision, intent(out) :: hthree
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integer :: ii, i
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double precision :: int_direct, int_exc_12, int_exc_13, integral
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!!!! double alpha/beta
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hthree = 0.d0
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do ii = 1, Ne(2) ! purely closed shell part
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i = occ(ii,2)
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call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
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int_direct = -1.d0 * integral
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call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
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int_exc_13 = -1.d0 * integral
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call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
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int_exc_12 = -1.d0 * integral
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hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
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enddo
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do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
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i = occ(ii,1)
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call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
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int_direct = -1.d0 * integral
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call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
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int_exc_13 = -1.d0 * integral
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call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
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int_exc_12 = -1.d0 * integral
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hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
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enddo
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return
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end
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! ---
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BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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! Normal ordered two-body sector of the three-body terms for opposite spin double excitations
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END_DOC
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: h1, p1, h2, p2, i
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integer :: hh1, hh2, pp1, pp2
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integer :: Ne(2)
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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double precision :: hthree
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PROVIDE N_int
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allocate( key_i_core(N_int,2) )
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allocate( occ(N_int*bit_kind_size,2) )
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if(core_tc_op) then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
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else
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call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
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endif
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normal_two_body_bi_orth_ab = 0.d0
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do hh1 = 1, n_act_orb
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h1 = list_act(hh1)
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do pp1 = 1, n_act_orb
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p1 = list_act(pp1)
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do hh2 = 1, n_act_orb
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h2 = list_act(hh2)
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do pp2 = 1, n_act_orb
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p2 = list_act(pp2)
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call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
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normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
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enddo
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enddo
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enddo
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enddo
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deallocate( key_i_core )
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deallocate( occ )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
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BEGIN_DOC
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! Normal ordered two-body sector of the three-body terms for same spin double excitations
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END_DOC
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i,ii,j,h1,p1,h2,p2
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integer :: hh1,hh2,pp1,pp2
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integer :: Ne(2)
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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double precision :: hthree_aab, hthree_aaa
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PROVIDE N_int
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allocate( key_i_core(N_int,2) )
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allocate( occ(N_int*bit_kind_size,2) )
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if(core_tc_op)then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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else
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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normal_two_body_bi_orth_aa_bb = 0.d0
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do hh1 = 1, n_act_orb
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h1 = list_act(hh1)
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do pp1 = 1 , n_act_orb
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p1 = list_act(pp1)
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do hh2 = 1, n_act_orb
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h2 = list_act(hh2)
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do pp2 = 1 , n_act_orb
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p2 = list_act(pp2)
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if(h1<h2.and.p1.gt.p2)then
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call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
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if(Ne(2).ge.3)then
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call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
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else
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hthree_aaa = 0.d0
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endif
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else
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call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
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if(Ne(2).ge.3)then
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call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
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else
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hthree_aaa = 0.d0
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endif
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endif
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normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1) = hthree_aab + hthree_aaa
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enddo
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enddo
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enddo
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enddo
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deallocate( key_i_core )
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deallocate( occ )
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END_PROVIDER
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! ---
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subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
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BEGIN_DOC
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@ -388,3 +224,199 @@ end
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! ---
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BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_num)]
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i, ii, h1, p1, h2, p2, ipoint
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integer :: Ne(2)
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double precision :: wall0, wall1
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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double precision, allocatable :: tmp_3d(:,:,:)
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double precision, allocatable :: tmp1(:,:,:), tmp2(:,:)
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double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
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print*,' Providing no_aba_contraction ...'
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call wall_time(wall0)
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PROVIDE N_int
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allocate(occ(N_int*bit_kind_size,2))
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allocate(key_i_core(N_int,2))
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if(core_tc_op) then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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else
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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allocate(tmp_3d(mo_num,mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,3,mo_num))
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allocate(tmp2(n_points_final_grid,mo_num))
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allocate(tmpval_1(n_points_final_grid))
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allocate(tmpval_2(n_points_final_grid))
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allocate(tmpvec_1(n_points_final_grid,3))
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allocate(tmpvec_2(n_points_final_grid,3))
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! purely closed shell part
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do ii = 1, Ne(2)
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i = occ(ii,2)
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! to avoid tmp(N^4)
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do h1 = 1, mo_num
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! to minimize the number of operations
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
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tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p1, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
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!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
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!$OMP DO
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do p1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
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tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
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tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
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, int2_grad1_u12_bimo_t, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
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, 0.d0, tmp_3d, mo_num)
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!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
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do p1 = 1, mo_num
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do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
! to avoid tmp(N^4)
|
||||
do p1 = 1, mo_num
|
||||
|
||||
! to minimize the number of operations
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmpval_1)
|
||||
!$OMP DO
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
|
||||
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
|
||||
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
|
||||
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (h2, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_r_in_r_array_transp, &
|
||||
!$OMP tmpval_1, tmp2)
|
||||
!$OMP DO
|
||||
do h2 = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||
, mos_l_in_r_array_transp, n_points_final_grid, tmp2, n_points_final_grid &
|
||||
, 1.d0, no_aba_contraction(p2,h2,1,1), mo_num*mo_num)
|
||||
|
||||
enddo ! p1
|
||||
enddo ! h1
|
||||
enddo ! i
|
||||
|
||||
|
||||
double precision :: integral, int_direct, int_exc_13, int_exc_12
|
||||
|
||||
! TODO
|
||||
! purely open-shell part
|
||||
if(Ne(2) < Ne(1)) then
|
||||
|
||||
do ii = Ne(2) + 1, Ne(1)
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
no_aba_contraction(p2,h2,p1,h1) += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
deallocate(tmp_3d)
|
||||
deallocate(tmp1, tmp2)
|
||||
deallocate(tmpval_1, tmpval_2)
|
||||
deallocate(tmpvec_1, tmpvec_2)
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(h1,h2,p1,p2)
|
||||
do h1 = 1, mo_num
|
||||
do p1 = 1, mo_num
|
||||
do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
no_aba_contraction(p2,h2,p1,h1) = -0.5d0 * (no_aba_contraction(p2,h2,p1,h1) + no_aba_contraction(p1,h1,p2,h2))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
||||
390
src/tc_bi_ortho/normal_ordered_old.irp.f
Normal file
390
src/tc_bi_ortho/normal_ordered_old.irp.f
Normal file
@ -0,0 +1,390 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordering of the three body interaction on the HF density
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, h1, p1, h2, p2
|
||||
integer :: hh1, hh2, pp1, pp2
|
||||
integer :: Ne(2)
|
||||
double precision :: hthree_aba, hthree_aaa, hthree_aab
|
||||
double precision :: wall0, wall1
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
|
||||
print*,' Providing normal_two_body_bi_orth_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
if(read_tc_norm_ord) then
|
||||
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="read")
|
||||
read(11) normal_two_body_bi_orth_old
|
||||
close(11)
|
||||
|
||||
else
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
allocate( key_i_core(N_int,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_old = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
|
||||
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth_old)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
! all contributions from the 3-e terms to the double excitations
|
||||
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
|
||||
|
||||
|
||||
! opposite spin double excitations : s1 /= s2
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
|
||||
|
||||
! same spin double excitations : s1 == s2
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
! same spin double excitations with same spin contributions
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
! same spin double excitations with same spin contributions
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
normal_two_body_bi_orth_old(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate( occ )
|
||||
deallocate( key_i_core )
|
||||
endif
|
||||
|
||||
if(write_tc_norm_ord.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) normal_two_body_bi_orth_old
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,' Wall time for normal_two_body_bi_orth_old ', wall1-wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii, i
|
||||
double precision :: int_direct, int_exc_12, int_exc_13, integral
|
||||
|
||||
!!!! double alpha/beta
|
||||
hthree = 0.d0
|
||||
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordered two-body sector of the three-body terms for opposite spin double excitations
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer :: h1, p1, h2, p2, i
|
||||
integer :: hh1, hh2, pp1, pp2
|
||||
integer :: Ne(2)
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
double precision :: hthree
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( key_i_core(N_int,2) )
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_ab = 0.d0
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate( key_i_core )
|
||||
deallocate( occ )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordered two-body sector of the three-body terms for same spin double excitations
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer :: i,ii,j,h1,p1,h2,p2
|
||||
integer :: hh1,hh2,pp1,pp2
|
||||
integer :: Ne(2)
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
double precision :: hthree_aab, hthree_aaa
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( key_i_core(N_int,2) )
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
|
||||
if(core_tc_op)then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_aa_bb = 0.d0
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1 , n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1 , n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1) = hthree_aab + hthree_aaa
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate( key_i_core )
|
||||
deallocate( occ )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
BEGIN_DOC
|
||||
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii,i
|
||||
double precision :: int_direct,int_exc_12,int_exc_13,int_exc_23
|
||||
double precision :: integral,int_exc_l,int_exc_ll
|
||||
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2)+1,Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23 = -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii, i
|
||||
double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
|
||||
double precision :: integral, int_exc_l, int_exc_ll
|
||||
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct - int_exc_23
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
Loading…
Reference in New Issue
Block a user