mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
355 lines
9.7 KiB
Fortran
355 lines
9.7 KiB
Fortran
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! ---
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double precision function bi_ortho_mo_ints(l, k, j, i)
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BEGIN_DOC
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!
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! <mo^L_k mo^L_l | V^TC(r_12) | mo^R_i mo^R_j>
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!
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! WARNING :: very naive, super slow, only used to DEBUG.
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!
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END_DOC
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implicit none
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integer, intent(in) :: i, j, k, l
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integer :: m, n, p, q
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bi_ortho_mo_ints = 0.d0
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do p = 1, ao_num
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do m = 1, ao_num
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do q = 1, ao_num
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do n = 1, ao_num
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! p1h1p2h2 l1 l2 r1 r2
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bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
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enddo
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enddo
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enddo
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enddo
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end
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! ---
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BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) = <k l|V(r_12)|i j> where i,j are right MOs and k,l are left MOs
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!
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END_DOC
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implicit none
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integer :: i, j, k, l, m, n, p, q, s, r
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double precision :: t1, t2, tt1, tt2
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double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
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double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)
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print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
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call wall_time(t1)
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call print_memory_usage()
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PROVIDE mo_r_coef mo_l_coef
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if(ao_to_mo_tc_n3) then
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print*, ' memory scale of TC ao -> mo: O(N3) '
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if(.not.read_tc_integ) then
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stop 'read_tc_integ needs to be set to true'
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endif
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allocate(a_jkp(ao_num,ao_num,mo_num))
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allocate(a_kpq(ao_num,mo_num,mo_num))
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allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
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call wall_time(tt1)
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mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
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do l = 1, ao_num
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read(11) ao_two_e_tc_tot_tmp(:,:,:)
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do s = 1, mo_num
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call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
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, ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 0.d0, a_jkp(1,1,1), ao_num*ao_num)
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call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
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, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
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, 0.d0, a_kpq(1,1,1), ao_num*mo_num)
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
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, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)
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enddo ! s
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if(l == 2) then
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call wall_time(tt2)
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print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
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elseif(l == 11) then
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call wall_time(tt2)
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print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
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elseif(l == 101) then
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call wall_time(tt2)
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print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
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endif
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enddo ! l
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close(11)
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deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)
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else
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print*, ' memory scale of TC ao -> mo: O(N4) '
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allocate(a2(ao_num,ao_num,ao_num,mo_num))
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call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
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, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
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FREE ao_two_e_tc_tot
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allocate(a1(ao_num,ao_num,mo_num,mo_num))
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call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
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, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
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, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
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deallocate(a2)
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allocate(a2(ao_num,mo_num,mo_num,mo_num))
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call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
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, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
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deallocate(a1)
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call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
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, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
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, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
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deallocate(a2)
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endif
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!allocate(a1(mo_num,ao_num,ao_num,ao_num))
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!a1 = 0.d0
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!do m = 1, ao_num
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! do p = 1, ao_num
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! do n = 1, ao_num
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! do q = 1, ao_num
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! do k = 1, mo_num
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! ! (k n|p m) = sum_q c_qk * (q n|p m)
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! a1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
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! enddo
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! enddo
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! enddo
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! enddo
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!enddo
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!allocate(a2(mo_num,mo_num,ao_num,ao_num))
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!a2 = 0.d0
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!do m = 1, ao_num
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! do p = 1, ao_num
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! do n = 1, ao_num
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! do i = 1, mo_num
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! do k = 1, mo_num
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! ! (k i|p m) = sum_n c_ni * (k n|p m)
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! a2(k,i,p,m) += mo_r_coef_transp(i,n) * a1(k,n,p,m)
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! enddo
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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(a1)
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!allocate(a1(mo_num,mo_num,mo_num,ao_num))
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!a1 = 0.d0
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!do m = 1, ao_num
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! do p = 1, ao_num
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! do l = 1, mo_num
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! do i = 1, mo_num
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! do k = 1, mo_num
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! a1(k,i,l,m) += mo_l_coef_transp(l,p) * a2(k,i,p,m)
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! enddo
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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(a2)
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!mo_bi_ortho_tc_two_e_chemist = 0.d0
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!do m = 1, ao_num
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! do j = 1, mo_num
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! do l = 1, mo_num
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! do i = 1, mo_num
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! do k = 1, mo_num
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! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * a1(k,i,l,m)
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! enddo
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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(a1)
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call wall_time(t2)
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print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_two_e(k,l,i,j) = <k l| V(r_12) |i j> where i,j are right MOs and k,l are left MOs
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!
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! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
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!
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END_DOC
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implicit none
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integer :: i, j, k, l
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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do j = 1, mo_num
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do i = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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! < k l | V12 | i j > (k i|l j)
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mo_bi_ortho_tc_two_e(k,l,i,j) = mo_bi_ortho_tc_two_e_chemist(k,i,l,j)
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enddo
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enddo
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enddo
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enddo
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FREE mo_bi_ortho_tc_two_e_chemist
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if(noL_standard) then
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PROVIDE noL_2e
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! x 2 because of the Slater-Condon rules convention
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mo_bi_ortho_tc_two_e = mo_bi_ortho_tc_two_e + 2.d0 * noL_2e
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FREE noL_2e
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
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!
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! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
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!
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END_DOC
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integer :: i,j,k,l
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print*,'Providing mo_bi_ortho_tc_two_e_transp'
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double precision :: t0,t1
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call wall_time(t0)
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
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enddo
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enddo
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enddo
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enddo
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call wall_time(t1)
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print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
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&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
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&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_two_e_jj (i,j) = J_ij = <ji|W-K|ji>
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! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji>
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! mo_bi_ortho_tc_two_e_jj_anti (i,j) = J_ij - K_ij
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!
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END_DOC
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implicit none
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integer :: i, j
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mo_bi_ortho_tc_two_e_jj = 0.d0
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mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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mo_bi_ortho_tc_two_e_jj (i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
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mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i)
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mo_bi_ortho_tc_two_e_jj_anti (i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals , (mo_num,mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals, (mo_num,mo_num,mo_num)]
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BEGIN_DOC
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! tc_2e_3idx_coulomb_integrals (j,k,i) = <jk|ji>
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! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
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END_DOC
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implicit none
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integer :: i, j, k
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
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tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
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enddo
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals_transp , (mo_num,mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals_transp, (mo_num,mo_num,mo_num)]
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BEGIN_DOC
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! tc_2e_3idx_coulomb_integrals_transp (j,k,i) = <jk|ji>
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! tc_2e_3idx_exchange_integrals_transp(j,k,i) = <kj|ji>
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END_DOC
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implicit none
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integer :: i, j, k
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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tc_2e_3idx_coulomb_integrals_transp(j, k,i) = mo_bi_ortho_tc_two_e_transp(j ,k ,j ,i )
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tc_2e_3idx_exchange_integrals_transp(j,k,i) = mo_bi_ortho_tc_two_e_transp(k ,j ,j ,i )
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enddo
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enddo
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enddo
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END_PROVIDER
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