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NO: working on AAB contractions
This commit is contained in:
Abdallah Ammar
parent
4712836349
commit
3a5dd05d7e
@ -45,14 +45,14 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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! opposite spin double excitations : s1 /= s2
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PROVIDE no_aba_contraction
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PROVIDE no_aab_contraction
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aab, hthree_aaa) &
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!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth, &
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!$OMP no_aba_contraction)
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!$OMP no_aba_contraction,no_aab_contraction)
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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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@ -72,9 +72,6 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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! same spin double excitations : s1 == s2
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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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call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
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@ -84,9 +81,6 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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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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! 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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@ -96,7 +90,9 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
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endif
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normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + 0.5d0*(hthree_aab + hthree_aaa)
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normal_two_body_bi_orth(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) &
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+ no_aab_contraction(p2,h2,p1,h1) &
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+ 0.5d0 * hthree_aaa
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enddo
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enddo
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enddo
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@ -123,106 +119,6 @@ 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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!
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! BEGIN_DOC
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! ! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
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! END_DOC
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!
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! use bitmasks ! you need to include the bitmasks_module.f90 features
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!
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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,int_exc_23
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! double precision :: integral,int_exc_l,int_exc_ll
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!
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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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!
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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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!
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! call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
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! int_exc_l = -1.d0 * integral
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!
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! call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
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! int_exc_ll= -1.d0 * integral
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!
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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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!
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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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!
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! call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
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! int_exc_23= -1.d0 * integral
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!
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! hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
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! enddo
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!
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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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!
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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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!
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! call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
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! int_exc_l = -1.d0 * integral
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!
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! call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
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! int_exc_ll = -1.d0 * integral
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!
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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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!
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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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!
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! call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
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! int_exc_23 = -1.d0 * integral
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!
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! hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
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! enddo
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!
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! return
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!end
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! ---
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!subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
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!
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! use bitmasks ! you need to include the bitmasks_module.f90 features
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!
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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, int_exc_23
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! double precision :: integral, int_exc_l, int_exc_ll
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!
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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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!
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! call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
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! int_direct = -1.d0 * integral
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!
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! call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
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! int_exc_23= -1.d0 * integral
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!
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! hthree += 1.d0 * int_direct - int_exc_23
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! enddo
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!
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! return
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!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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@ -236,6 +132,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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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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double precision, allocatable :: tmp_2d(:,:)
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print*,' Providing no_aba_contraction ...'
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call wall_time(wall0)
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@ -262,8 +159,6 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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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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double precision, allocatable :: tmp_2d(:,:)
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allocate(tmp_2d(mo_num,mo_num))
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@ -386,13 +281,6 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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enddo ! i
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! purely open-shell part
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if(Ne(2) < Ne(1)) then
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do ii = Ne(2) + 1, Ne(1)
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@ -510,146 +398,192 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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enddo !i
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endif
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deallocate(tmp_3d)
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deallocate(tmp1, tmp2)
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deallocate(tmpval_1, tmpval_2)
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deallocate(tmpvec_1, tmpvec_2)
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no_aba_contraction = -0.5d0 * no_aba_contraction
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call sum_A_At(no_aba_contraction(1,1,1,1), mo_num*mo_num)
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! do h1 = 1, mo_num
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! do p1 = 1, mo_num
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! do h2 = 1, mo_num
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! do p2 = 1, mo_num
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! no_aba_contraction(p2,h2,p1,h1) = -0.5d0 * (tmp_4d(p2,h2,p1,h1) + tmp_4d(p1,h1,p2,h2))
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! enddo
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! enddo
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! enddo
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! enddo
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! ---
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double precision :: integral, int_direct, int_exc_13, int_exc_12
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! no_aba_contraction = 0.d0
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!
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! ! purely closed shell part
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! do ii = 1, Ne(2)
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! i = occ(ii,1)
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!
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (h1, h2, p1, p2, int_direct, int_exc_13, int_exc_12, integral) &
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! !$OMP SHARED (mo_num, i, no_aba_contraction)
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! !$OMP DO SCHEDULE (static)
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! do h1 = 1, mo_num
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! do p1 = 1, mo_num
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! do h2 = 1, mo_num
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! do p2 = 1, mo_num
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!
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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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!
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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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!
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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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!
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! !no_aba_contraction(p2,h2,p1,h1) += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
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! enddo
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! enddo
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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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! enddo
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! ! purely open-shell part
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! if(Ne(2) < Ne(1)) then
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!
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! do ii = Ne(2) + 1, Ne(1)
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! i = occ(ii,1)
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!
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (h1, h2, p1, p2, int_direct, int_exc_13, int_exc_12, integral) &
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! !$OMP SHARED (mo_num, i, no_aba_contraction)
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! !$OMP DO SCHEDULE (static)
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! do h1 = 1, mo_num
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! do p1 = 1, mo_num
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! do h2 = 1, mo_num
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! do p2 = 1, mo_num
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!
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! call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
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! int_direct = -1.d0 * integral
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!
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! call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
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! int_exc_13 = -1.d0 * integral
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!
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! call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
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! int_exc_12 = -1.d0 * integral
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!
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! no_aba_contraction(p2,h2,p1,h1) += 0.5d0 * int_direct - 0.25d0 * (int_exc_13 + int_exc_12)
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! enddo
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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! enddo
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! endif
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! ---
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (h1, h2, p1, p2, integral) &
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! !$OMP SHARED (mo_num, N_int,Ne, occ, no_aba_contraction)
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! !$OMP DO SCHEDULE (static)
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! do h1 = 1, mo_num
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! do p1 = 1, mo_num
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! do h2 = 1, mo_num
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! do p2 = 1, mo_num
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! call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, integral)
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! no_aba_contraction(p2,h2,p1,h1) = 0.5d0 * integral
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! enddo
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! enddo
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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 wall_time(wall1)
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print*,' Wall time for no_aba_contraction', wall1-wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, no_aab_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(:), tmpvec_1(:,:)
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double precision, allocatable :: tmp_2d(:,:)
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print*,' Providing no_aab_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(tmpvec_1(n_points_final_grid,3))
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allocate(tmp_2d(mo_num,mo_num))
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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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!$OMP tmpval_1, tmpvec_1)
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!$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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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)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (p1, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
|
||||
!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
|
||||
!$OMP tmpval_1, tmpvec_1, tmp1)
|
||||
!$OMP DO
|
||||
do p1 = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
|
||||
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
|
||||
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
||||
do p1 = 1, mo_num
|
||||
do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
no_aab_contraction(p2,h2,p1,h1) = no_aab_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) )
|
||||
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
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||
, tmp2(1,1), n_points_final_grid &
|
||||
, 0.d0, tmp_2d(1,1), mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||
do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
no_aab_contraction(p2,h2,p1,h1) = no_aab_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo ! p1
|
||||
enddo ! h1
|
||||
enddo ! i
|
||||
|
||||
deallocate(tmp_3d)
|
||||
deallocate(tmp1, tmp2)
|
||||
deallocate(tmpval_1)
|
||||
deallocate(tmpvec_1)
|
||||
|
||||
no_aab_contraction = 0.5d0 * no_aab_contraction
|
||||
call sub_A_At(no_aab_contraction(1,1,1,1), mo_num*mo_num)
|
||||
|
||||
do h1 = 1, mo_num-1
|
||||
do h2 = h1+1, mo_num
|
||||
do p1 = 2, mo_num
|
||||
do p2 = 1, p1-1
|
||||
no_aab_contraction(p2,h2,p1,h1) *= -1.d0
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,' Wall time for no_aab_contraction', wall1-wall0
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -490,7 +490,7 @@ end subroutine check_sym
|
||||
subroutine sum_A_At(A, N)
|
||||
|
||||
!BEGIN_DOC
|
||||
! useful for symmetrizing a tensor without a temporary tensor
|
||||
! add a tensor with its transpose without a temporary tensor
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
@ -521,3 +521,38 @@ subroutine sum_A_At(A, N)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine sub_A_At(A, N)
|
||||
|
||||
!BEGIN_DOC
|
||||
! substruct a tensor with its transpose without a temporary tensor
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: N
|
||||
double precision, intent(inout) :: A(N,N)
|
||||
integer :: i, j
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j) &
|
||||
!$OMP SHARED (A, N)
|
||||
!$OMP DO
|
||||
do j = 1, N
|
||||
do i = j, N
|
||||
A(i,j) -= A(j,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do j = 2, N
|
||||
do i = 1, j-1
|
||||
A(i,j) = -A(j,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user