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Abdallah Ammar 2023-05-27 22:34:40 +02:00
parent 42c4d6ad56
commit b8bfab1d7c
1 changed files with 150 additions and 102 deletions
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src/tc_bi_ortho/normal_ordered.irp.f
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@ -1,3 +1,6 @@
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC BEGIN_DOC
@ -11,10 +14,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
integer :: i, h1, p1, h2, p2 integer :: i, h1, p1, h2, p2
integer :: hh1, hh2, pp1, pp2 integer :: hh1, hh2, pp1, pp2
integer :: Ne(2) integer :: Ne(2)
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
double precision :: hthree_aba, hthree_aaa, hthree_aab double precision :: hthree_aba, hthree_aaa, hthree_aab
double precision :: wall0, wall1 double precision :: wall0, wall1
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
call wall_time(wall0)
PROVIDE N_int PROVIDE N_int
@ -31,9 +37,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int) call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
endif endif
normal_two_body_bi_orth = 0.d0 normal_two_body_bi_orth(1:mo_num,1:mo_num,1:mo_num,1:mo_num) = 0.d0
print*,'Providing normal_two_body_bi_orth ...'
call wall_time(wall0)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -48,33 +52,40 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
h2 = list_act(hh2) h2 = list_act(hh2)
do pp2 = 1, n_act_orb do pp2 = 1, n_act_orb
p2 = list_act(pp2) p2 = list_act(pp2)
! all contributions from the 3-e terms to the double excitations ! all contributions from the 3-e terms to the double excitations
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant ! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
! opposite spin double excitations : s1 /= s2 ! opposite spin double excitations : s1 /= s2
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba) call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
! same spin double excitations : s1 == s2 ! same spin double excitations : s1 == s2
if(h1<h2.and.p1.gt.p2)then if((h1 .lt. h2) .and. (p1 .gt. p2)) then
! with opposite spin contributions ! with opposite spin contributions
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2 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 ! same spin double excitations with same spin contributions
if(Ne(2) .ge. 3) then if(Ne(2) .ge. 3) then
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2 call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
else else
hthree_aaa = 0.d0 hthree_aaa = 0.d0
endif endif
else else
! with opposite spin contributions ! with opposite spin contributions
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab) call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
if(Ne(2) .ge. 3) then if(Ne(2) .ge. 3) then
! same spin double excitations with same spin contributions ! same spin double excitations with same spin contributions
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa) call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
else else
hthree_aaa = 0.d0 hthree_aaa = 0.d0
endif endif
endif endif
normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0 * (hthree_aba + hthree_aab + hthree_aaa) normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0 * (hthree_aba + hthree_aab + hthree_aaa)
enddo enddo
enddo enddo
@ -83,15 +94,15 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(wall1)
print*,'Wall time for normal_two_body_bi_orth ',wall1-wall0
deallocate( occ ) deallocate( occ )
deallocate( key_i_core ) deallocate( key_i_core )
call wall_time(wall1)
print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0
END_PROVIDER END_PROVIDER
! ---
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
@ -106,30 +117,41 @@ subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
!!!! double alpha/beta !!!! double alpha/beta
hthree = 0.d0 hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2) i = occ(ii,2)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral int_exc_12 = -1.d0 * integral
hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12) hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
enddo enddo
do ii = Ne(2) + 1, Ne(1) ! purely open-shell part do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
i = occ(ii,1) i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral int_exc_12 = -1.d0 * integral
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12) hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
enddo enddo
end subroutine give_aba_contraction return
end
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)] BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
@ -161,6 +183,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num,
else else
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int) call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
endif endif
normal_two_body_bi_orth_ab = 0.d0 normal_two_body_bi_orth_ab = 0.d0
do hh1 = 1, n_act_orb do hh1 = 1, n_act_orb
h1 = list_act(hh1) h1 = list_act(hh1)
@ -171,6 +194,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num,
do pp2 = 1, n_act_orb do pp2 = 1, n_act_orb
p2 = list_act(pp2) p2 = list_act(pp2)
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree) call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
enddo enddo
enddo enddo
@ -182,7 +206,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num,
END_PROVIDER 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_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
@ -250,13 +274,14 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_
END_PROVIDER END_PROVIDER
! ---
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
BEGIN_DOC BEGIN_DOC
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2 ! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
END_DOC END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none implicit none
@ -270,46 +295,62 @@ subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
hthree = 0.d0 hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2) i = occ(ii,2)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
int_exc_l = -1.d0 * integral int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll= -1.d0 * integral int_exc_ll= -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12= -1.d0 * integral int_exc_12= -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13= -1.d0 * integral int_exc_13= -1.d0 * integral
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
int_exc_23= -1.d0 * 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) hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
enddo enddo
do ii = Ne(2)+1,Ne(1) ! purely open-shell part do ii = Ne(2)+1,Ne(1) ! purely open-shell part
i = occ(ii,1) i = occ(ii,1)
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
int_direct = -1.d0 * integral int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
int_exc_l = -1.d0 * integral int_exc_l = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
int_exc_ll = -1.d0 * integral int_exc_ll = -1.d0 * integral
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral int_exc_12 = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral) call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
int_exc_13 = -1.d0 * integral int_exc_13 = -1.d0 * integral
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral) call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
int_exc_23 = -1.d0 * 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)) hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
enddo enddo
end subroutine give_aaa_contraction return
end
! ---
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree) subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2 integer, intent(in) :: Nint, h1, h2, p1, p2
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2) integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
double precision, intent(out) :: hthree double precision, intent(out) :: hthree
@ -320,11 +361,18 @@ subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
hthree = 0.d0 hthree = 0.d0
do ii = 1, Ne(2) ! purely closed shell part do ii = 1, Ne(2) ! purely closed shell part
i = occ(ii,2) i = occ(ii,2)
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral) call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
int_direct = -1.d0 * integral int_direct = -1.d0 * integral
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral) call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
int_exc_23= -1.d0 * integral int_exc_23= -1.d0 * integral
hthree += 1.d0 * int_direct - int_exc_23 hthree += 1.d0 * int_direct - int_exc_23
enddo enddo
end subroutine give_aab_contraction return
end
! ---