mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
854 lines
26 KiB
Fortran
854 lines
26 KiB
Fortran
|
|
|
|
subroutine add_integrals_to_map_complex(mask_ijkl)
|
|
use map_module
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Adds integrals to tha MO map according to some bitmask
|
|
END_DOC
|
|
|
|
integer(bit_kind), intent(in) :: mask_ijkl(N_int,4)
|
|
|
|
integer :: i,j,k,l
|
|
integer :: i0,j0,k0,l0
|
|
double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0
|
|
|
|
integer, allocatable :: list_ijkl(:,:)
|
|
integer :: n_i, n_j, n_k, n_l
|
|
integer, allocatable :: two_e_tmp_0_idx(:)
|
|
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
|
|
double precision, allocatable :: two_e_tmp_1(:)
|
|
double precision, allocatable :: two_e_tmp_2(:,:)
|
|
double precision, allocatable :: two_e_tmp_3(:,:,:)
|
|
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
|
|
|
|
integer :: n_integrals
|
|
integer :: size_buffer
|
|
integer(key_kind),allocatable :: buffer_i(:)
|
|
real(integral_kind),allocatable :: buffer_value(:)
|
|
double precision, external :: map_mb
|
|
|
|
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
|
|
integer :: i2,i3,i4
|
|
double precision,parameter :: thr_coef = 1.d-10
|
|
|
|
print*,'not implemented for complex',irp_here
|
|
stop -1
|
|
! PROVIDE ao_two_e_integrals_in_map mo_coef
|
|
!
|
|
! !Get list of MOs for i,j,k and l
|
|
! !-------------------------------
|
|
!
|
|
! allocate(list_ijkl(mo_num,4))
|
|
! call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijkl(i,1))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijkl(i,2))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijkl(i,3))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijkl(i,4))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! size_buffer = min(ao_num*ao_num*ao_num,16000000)
|
|
! print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
|
|
! ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
|
|
!
|
|
! double precision :: accu_bis
|
|
! accu_bis = 0.d0
|
|
! call wall_time(wall_1)
|
|
!
|
|
! !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
|
|
! !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
|
|
! !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
|
|
! !$OMP wall_0,thread_num,accu_bis) &
|
|
! !$OMP DEFAULT(NONE) &
|
|
! !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
|
|
! !$OMP mo_coef_transp, &
|
|
! !$OMP mo_coef_transp_is_built, list_ijkl, &
|
|
! !$OMP mo_coef_is_built, wall_1, &
|
|
! !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
|
|
! n_integrals = 0
|
|
! wall_0 = wall_1
|
|
! allocate(two_e_tmp_3(mo_num, n_j, n_k), &
|
|
! two_e_tmp_1(mo_num), &
|
|
! two_e_tmp_0(ao_num,ao_num), &
|
|
! two_e_tmp_0_idx(ao_num), &
|
|
! two_e_tmp_2(mo_num, n_j), &
|
|
! buffer_i(size_buffer), &
|
|
! buffer_value(size_buffer) )
|
|
!
|
|
! thread_num = 0
|
|
! !$ thread_num = omp_get_thread_num()
|
|
! !$OMP DO SCHEDULE(guided)
|
|
! do l1 = 1,ao_num
|
|
! two_e_tmp_3 = 0.d0
|
|
! do k1 = 1,ao_num
|
|
! two_e_tmp_2 = 0.d0
|
|
! do j1 = 1,ao_num
|
|
! call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
|
|
! ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
|
|
! enddo
|
|
! do j1 = 1,ao_num
|
|
! kmax = 0
|
|
! do i1 = 1,ao_num
|
|
! c = two_e_tmp_0(i1,j1)
|
|
! if (c == 0.d0) then
|
|
! cycle
|
|
! endif
|
|
! kmax += 1
|
|
! two_e_tmp_0(kmax,j1) = c
|
|
! two_e_tmp_0_idx(kmax) = i1
|
|
! enddo
|
|
!
|
|
! if (kmax==0) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! two_e_tmp_1 = 0.d0
|
|
! ii1=1
|
|
! do ii1 = 1,kmax-4,4
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! i2 = two_e_tmp_0_idx(ii1+1)
|
|
! i3 = two_e_tmp_0_idx(ii1+2)
|
|
! i4 = two_e_tmp_0_idx(ii1+3)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + &
|
|
! mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
|
|
! mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
|
|
! mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
|
|
! mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
!
|
|
! i2 = ii1
|
|
! do ii1 = i2,kmax
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
! c = 0.d0
|
|
!
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! c = max(c,abs(two_e_tmp_1(i)))
|
|
! if (c>mo_integrals_threshold) exit
|
|
! enddo
|
|
! if ( c < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! c = mo_coef_transp(j,j1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
|
|
! enddo ! i
|
|
! enddo ! j
|
|
! enddo !j1
|
|
! if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
!
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! c = mo_coef_transp(k,k1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! do i = list_ijkl(1,1), k
|
|
! two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
|
|
! enddo!i
|
|
! enddo !j
|
|
!
|
|
! enddo !k
|
|
! enddo !k1
|
|
!
|
|
!
|
|
!
|
|
! do l0 = 1,n_l
|
|
! l = list_ijkl(l0,4)
|
|
! c = mo_coef_transp(l,l1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! j1 = shiftr((l*l-l),1)
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! if (j > l) then
|
|
! exit
|
|
! endif
|
|
! j1 += 1
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! i1 = shiftr((k*k-k),1)
|
|
! if (i1<=j1) then
|
|
! continue
|
|
! else
|
|
! exit
|
|
! endif
|
|
! two_e_tmp_1 = 0.d0
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if (i>k) then
|
|
! exit
|
|
! endif
|
|
! two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
|
|
! ! i1+=1
|
|
! enddo
|
|
!
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if(i> min(k,j1-i1+list_ijkl(1,1)-1))then
|
|
! exit
|
|
! endif
|
|
! if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
|
|
! cycle
|
|
! endif
|
|
! n_integrals += 1
|
|
! buffer_value(n_integrals) = two_e_tmp_1(i)
|
|
! !DIR$ FORCEINLINE
|
|
! call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
|
|
! if (n_integrals == size_buffer) then
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! n_integrals = 0
|
|
! endif
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
!
|
|
! call wall_time(wall_2)
|
|
! if (thread_num == 0) then
|
|
! if (wall_2 - wall_0 > 1.d0) then
|
|
! wall_0 = wall_2
|
|
! print*, 100.*float(l1)/float(ao_num), '% in ', &
|
|
! wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
|
|
! endif
|
|
! endif
|
|
! enddo
|
|
! !$OMP END DO NOWAIT
|
|
! deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
|
|
!
|
|
! integer :: index_needed
|
|
!
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! deallocate(buffer_i, buffer_value)
|
|
! !$OMP END PARALLEL
|
|
! call map_merge(mo_integrals_map)
|
|
!
|
|
! call wall_time(wall_2)
|
|
! call cpu_time(cpu_2)
|
|
! integer*8 :: get_mo_map_size, mo_map_size
|
|
! mo_map_size = get_mo_map_size()
|
|
!
|
|
! deallocate(list_ijkl)
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine add_integrals_to_map_three_indices_complex(mask_ijk)
|
|
use map_module
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Adds integrals to tha MO map according to some bitmask
|
|
END_DOC
|
|
|
|
integer(bit_kind), intent(in) :: mask_ijk(N_int,3)
|
|
|
|
integer :: i,j,k,l
|
|
integer :: i0,j0,k0,l0
|
|
double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0
|
|
|
|
integer, allocatable :: list_ijkl(:,:)
|
|
integer :: n_i, n_j, n_k
|
|
integer :: m
|
|
integer, allocatable :: two_e_tmp_0_idx(:)
|
|
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
|
|
double precision, allocatable :: two_e_tmp_1(:)
|
|
double precision, allocatable :: two_e_tmp_2(:,:)
|
|
double precision, allocatable :: two_e_tmp_3(:,:,:)
|
|
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
|
|
|
|
integer :: n_integrals
|
|
integer :: size_buffer
|
|
integer(key_kind),allocatable :: buffer_i(:)
|
|
real(integral_kind),allocatable :: buffer_value(:)
|
|
double precision :: map_mb
|
|
|
|
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
|
|
integer :: i2,i3,i4
|
|
double precision,parameter :: thr_coef = 1.d-10
|
|
|
|
print*,'not implemented for complex',irp_here
|
|
stop -1
|
|
! PROVIDE ao_two_e_integrals_in_map mo_coef
|
|
!
|
|
! !Get list of MOs for i,j,k and l
|
|
! !-------------------------------
|
|
!
|
|
! allocate(list_ijkl(mo_num,4))
|
|
! call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int )
|
|
! call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int )
|
|
! call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int )
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijk(i,1))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijk(i,2))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! j = 0
|
|
! do i = 1, N_int
|
|
! j += popcnt(mask_ijk(i,3))
|
|
! enddo
|
|
! if(j==0)then
|
|
! return
|
|
! endif
|
|
!
|
|
! size_buffer = min(ao_num*ao_num*ao_num,16000000)
|
|
! print*, 'Providing the molecular integrals '
|
|
! print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
|
|
! ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
|
|
!
|
|
! call wall_time(wall_1)
|
|
! call cpu_time(cpu_1)
|
|
! double precision :: accu_bis
|
|
! accu_bis = 0.d0
|
|
! !$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
|
|
! !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
|
|
! !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
|
|
! !$OMP wall_0,thread_num,accu_bis) &
|
|
! !$OMP DEFAULT(NONE) &
|
|
! !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
|
|
! !$OMP mo_coef_transp, &
|
|
! !$OMP mo_coef_transp_is_built, list_ijkl, &
|
|
! !$OMP mo_coef_is_built, wall_1, &
|
|
! !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
|
|
! n_integrals = 0
|
|
! wall_0 = wall_1
|
|
! allocate(two_e_tmp_3(mo_num, n_j, n_k), &
|
|
! two_e_tmp_1(mo_num), &
|
|
! two_e_tmp_0(ao_num,ao_num), &
|
|
! two_e_tmp_0_idx(ao_num), &
|
|
! two_e_tmp_2(mo_num, n_j), &
|
|
! buffer_i(size_buffer), &
|
|
! buffer_value(size_buffer) )
|
|
!
|
|
! thread_num = 0
|
|
! !$ thread_num = omp_get_thread_num()
|
|
! !$OMP DO SCHEDULE(guided)
|
|
! do l1 = 1,ao_num
|
|
! two_e_tmp_3 = 0.d0
|
|
! do k1 = 1,ao_num
|
|
! two_e_tmp_2 = 0.d0
|
|
! do j1 = 1,ao_num
|
|
! call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
|
|
! enddo
|
|
! do j1 = 1,ao_num
|
|
! kmax = 0
|
|
! do i1 = 1,ao_num
|
|
! c = two_e_tmp_0(i1,j1)
|
|
! if (c == 0.d0) then
|
|
! cycle
|
|
! endif
|
|
! kmax += 1
|
|
! two_e_tmp_0(kmax,j1) = c
|
|
! two_e_tmp_0_idx(kmax) = i1
|
|
! enddo
|
|
!
|
|
! if (kmax==0) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! two_e_tmp_1 = 0.d0
|
|
! ii1=1
|
|
! do ii1 = 1,kmax-4,4
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! i2 = two_e_tmp_0_idx(ii1+1)
|
|
! i3 = two_e_tmp_0_idx(ii1+2)
|
|
! i4 = two_e_tmp_0_idx(ii1+3)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + &
|
|
! mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
|
|
! mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
|
|
! mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
|
|
! mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
!
|
|
! i2 = ii1
|
|
! do ii1 = i2,kmax
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
! c = 0.d0
|
|
!
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! c = max(c,abs(two_e_tmp_1(i)))
|
|
! if (c>mo_integrals_threshold) exit
|
|
! enddo
|
|
! if ( c < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! c = mo_coef_transp(j,j1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
|
|
! enddo ! i
|
|
! enddo ! j
|
|
! enddo !j1
|
|
! if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
!
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! c = mo_coef_transp(k,k1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! do i = list_ijkl(1,1), k
|
|
! two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
|
|
! enddo!i
|
|
! enddo !j
|
|
!
|
|
! enddo !k
|
|
! enddo !k1
|
|
!
|
|
!
|
|
!
|
|
! do l0 = 1,n_j
|
|
! l = list_ijkl(l0,2)
|
|
! c = mo_coef_transp(l,l1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! i1 = shiftr((k*k-k),1)
|
|
! two_e_tmp_1 = 0.d0
|
|
! j0 = l0
|
|
! j = list_ijkl(j0,2)
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if (i>k) then
|
|
! exit
|
|
! endif
|
|
! two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
|
|
! enddo
|
|
!
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if (i>k) then !min(k,j1-i1)
|
|
! exit
|
|
! endif
|
|
! if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
|
|
! cycle
|
|
! endif
|
|
! n_integrals += 1
|
|
! buffer_value(n_integrals) = two_e_tmp_1(i)
|
|
! if(i==k .and. j==l .and. i.ne.j)then
|
|
! buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0
|
|
! endif
|
|
! !DIR$ FORCEINLINE
|
|
! call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
|
|
! if (n_integrals == size_buffer) then
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! n_integrals = 0
|
|
! endif
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
!
|
|
! do l0 = 1,n_j
|
|
! l = list_ijkl(l0,2)
|
|
! c = mo_coef_transp(l,l1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! i1 = shiftr((k*k-k),1)
|
|
! two_e_tmp_1 = 0.d0
|
|
! j0 = k0
|
|
! j = list_ijkl(k0,2)
|
|
! i0 = l0
|
|
! i = list_ijkl(i0,2)
|
|
! if (k==l) then
|
|
! cycle
|
|
! endif
|
|
! two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
|
|
!
|
|
! n_integrals += 1
|
|
! buffer_value(n_integrals) = two_e_tmp_1(i)
|
|
! !DIR$ FORCEINLINE
|
|
! call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
|
|
! if (n_integrals == size_buffer) then
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! n_integrals = 0
|
|
! endif
|
|
! enddo
|
|
! enddo
|
|
!
|
|
! call wall_time(wall_2)
|
|
! if (thread_num == 0) then
|
|
! if (wall_2 - wall_0 > 1.d0) then
|
|
! wall_0 = wall_2
|
|
! print*, 100.*float(l1)/float(ao_num), '% in ', &
|
|
! wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
|
|
! endif
|
|
! endif
|
|
! enddo
|
|
! !$OMP END DO NOWAIT
|
|
! deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
|
|
!
|
|
! integer :: index_needed
|
|
!
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! deallocate(buffer_i, buffer_value)
|
|
! !$OMP END PARALLEL
|
|
! call map_merge(mo_integrals_map)
|
|
!
|
|
! call wall_time(wall_2)
|
|
! call cpu_time(cpu_2)
|
|
! integer*8 :: get_mo_map_size, mo_map_size
|
|
! mo_map_size = get_mo_map_size()
|
|
!
|
|
! deallocate(list_ijkl)
|
|
!
|
|
!
|
|
! print*,'Molecular integrals provided:'
|
|
! print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
|
|
! print*,' Number of MO integrals: ', mo_map_size
|
|
! print*,' cpu time :',cpu_2 - cpu_1, 's'
|
|
! print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
|
|
|
|
end
|
|
|
|
|
|
subroutine add_integrals_to_map_no_exit_34_complex(mask_ijkl)
|
|
use map_module
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Adds integrals to tha MO map according to some bitmask
|
|
END_DOC
|
|
|
|
integer(bit_kind), intent(in) :: mask_ijkl(N_int,4)
|
|
|
|
integer :: i,j,k,l
|
|
integer :: i0,j0,k0,l0
|
|
double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0
|
|
|
|
integer, allocatable :: list_ijkl(:,:)
|
|
integer :: n_i, n_j, n_k, n_l
|
|
integer, allocatable :: two_e_tmp_0_idx(:)
|
|
real(integral_kind), allocatable :: two_e_tmp_0(:,:)
|
|
double precision, allocatable :: two_e_tmp_1(:)
|
|
double precision, allocatable :: two_e_tmp_2(:,:)
|
|
double precision, allocatable :: two_e_tmp_3(:,:,:)
|
|
!DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3
|
|
|
|
integer :: n_integrals
|
|
integer :: size_buffer
|
|
integer(key_kind),allocatable :: buffer_i(:)
|
|
real(integral_kind),allocatable :: buffer_value(:)
|
|
double precision :: map_mb
|
|
|
|
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
|
|
integer :: i2,i3,i4
|
|
double precision,parameter :: thr_coef = 1.d-10
|
|
|
|
print*,'not implemented for complex',irp_here
|
|
stop -1
|
|
! PROVIDE ao_two_e_integrals_in_map mo_coef
|
|
!
|
|
! !Get list of MOs for i,j,k and l
|
|
! !-------------------------------
|
|
!
|
|
! allocate(list_ijkl(mo_num,4))
|
|
! call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
|
|
! call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
|
|
!
|
|
! size_buffer = min(ao_num*ao_num*ao_num,16000000)
|
|
! print*, 'Providing the molecular integrals '
|
|
! print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
|
|
! ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
|
|
!
|
|
! call wall_time(wall_1)
|
|
! call cpu_time(cpu_1)
|
|
!
|
|
! !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
|
|
! !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
|
|
! !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
|
|
! !$OMP wall_0,thread_num) &
|
|
! !$OMP DEFAULT(NONE) &
|
|
! !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
|
|
! !$OMP mo_coef_transp, &
|
|
! !$OMP mo_coef_transp_is_built, list_ijkl, &
|
|
! !$OMP mo_coef_is_built, wall_1, &
|
|
! !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
|
|
! n_integrals = 0
|
|
! wall_0 = wall_1
|
|
! allocate(two_e_tmp_3(mo_num, n_j, n_k), &
|
|
! two_e_tmp_1(mo_num), &
|
|
! two_e_tmp_0(ao_num,ao_num), &
|
|
! two_e_tmp_0_idx(ao_num), &
|
|
! two_e_tmp_2(mo_num, n_j), &
|
|
! buffer_i(size_buffer), &
|
|
! buffer_value(size_buffer) )
|
|
!
|
|
! thread_num = 0
|
|
! !$ thread_num = omp_get_thread_num()
|
|
! !$OMP DO SCHEDULE(guided)
|
|
! do l1 = 1,ao_num
|
|
! !IRP_IF COARRAY
|
|
! ! if (mod(l1-this_image(),num_images()) /= 0 ) then
|
|
! ! cycle
|
|
! ! endif
|
|
! !IRP_ENDIF
|
|
! two_e_tmp_3 = 0.d0
|
|
! do k1 = 1,ao_num
|
|
! two_e_tmp_2 = 0.d0
|
|
! do j1 = 1,ao_num
|
|
! call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
|
|
! ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1))
|
|
! enddo
|
|
! do j1 = 1,ao_num
|
|
! kmax = 0
|
|
! do i1 = 1,ao_num
|
|
! c = two_e_tmp_0(i1,j1)
|
|
! if (c == 0.d0) then
|
|
! cycle
|
|
! endif
|
|
! kmax += 1
|
|
! two_e_tmp_0(kmax,j1) = c
|
|
! two_e_tmp_0_idx(kmax) = i1
|
|
! enddo
|
|
!
|
|
! if (kmax==0) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! two_e_tmp_1 = 0.d0
|
|
! ii1=1
|
|
! do ii1 = 1,kmax-4,4
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! i2 = two_e_tmp_0_idx(ii1+1)
|
|
! i3 = two_e_tmp_0_idx(ii1+2)
|
|
! i4 = two_e_tmp_0_idx(ii1+3)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + &
|
|
! mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + &
|
|
! mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + &
|
|
! mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + &
|
|
! mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
!
|
|
! i2 = ii1
|
|
! do ii1 = i2,kmax
|
|
! i1 = two_e_tmp_0_idx(ii1)
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1)
|
|
! enddo ! i
|
|
! enddo ! ii1
|
|
! c = 0.d0
|
|
!
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! c = max(c,abs(two_e_tmp_1(i)))
|
|
! if (c>mo_integrals_threshold) exit
|
|
! enddo
|
|
! if ( c < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! c = mo_coef_transp(j,j1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! do i = list_ijkl(1,1), list_ijkl(n_i,1)
|
|
! two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i)
|
|
! enddo ! i
|
|
! enddo ! j
|
|
! enddo !j1
|
|
! if ( maxval(abs(two_e_tmp_2)) < mo_integrals_threshold ) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
!
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! c = mo_coef_transp(k,k1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
!
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! do i = list_ijkl(1,1), k
|
|
! two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_tmp_2(i,j0)
|
|
! enddo!i
|
|
! enddo !j
|
|
!
|
|
! enddo !k
|
|
! enddo !k1
|
|
!
|
|
!
|
|
!
|
|
! do l0 = 1,n_l
|
|
! l = list_ijkl(l0,4)
|
|
! c = mo_coef_transp(l,l1)
|
|
! if (abs(c) < thr_coef) then
|
|
! cycle
|
|
! endif
|
|
! j1 = shiftr((l*l-l),1)
|
|
! do j0 = 1, n_j
|
|
! j = list_ijkl(j0,2)
|
|
! if (j > l) then
|
|
! exit
|
|
! endif
|
|
! j1 += 1
|
|
! do k0 = 1, n_k
|
|
! k = list_ijkl(k0,3)
|
|
! i1 = shiftr((k*k-k),1)
|
|
! two_e_tmp_1 = 0.d0
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if (i>k) then
|
|
! exit
|
|
! endif
|
|
! two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0)
|
|
! enddo
|
|
!
|
|
! do i0 = 1, n_i
|
|
! i = list_ijkl(i0,1)
|
|
! if(i> k)then
|
|
! exit
|
|
! endif
|
|
!
|
|
! if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then
|
|
! cycle
|
|
! endif
|
|
! n_integrals += 1
|
|
! buffer_value(n_integrals) = two_e_tmp_1(i)
|
|
! !DIR$ FORCEINLINE
|
|
! call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
|
|
! if (n_integrals == size_buffer) then
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! n_integrals = 0
|
|
! endif
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
!
|
|
! call wall_time(wall_2)
|
|
! if (thread_num == 0) then
|
|
! if (wall_2 - wall_0 > 1.d0) then
|
|
! wall_0 = wall_2
|
|
! print*, 100.*float(l1)/float(ao_num), '% in ', &
|
|
! wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
|
|
! endif
|
|
! endif
|
|
! enddo
|
|
! !$OMP END DO NOWAIT
|
|
! deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
|
|
!
|
|
! call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
|
! real(mo_integrals_threshold,integral_kind))
|
|
! deallocate(buffer_i, buffer_value)
|
|
! !$OMP END PARALLEL
|
|
! !IRP_IF COARRAY
|
|
! ! print*, 'Communicating the map'
|
|
! ! call communicate_mo_integrals()
|
|
! !IRP_ENDIF
|
|
! call map_merge(mo_integrals_map)
|
|
!
|
|
! call wall_time(wall_2)
|
|
! call cpu_time(cpu_2)
|
|
! integer*8 :: get_mo_map_size, mo_map_size
|
|
! mo_map_size = get_mo_map_size()
|
|
!
|
|
! deallocate(list_ijkl)
|
|
!
|
|
!
|
|
! print*,'Molecular integrals provided:'
|
|
! print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
|
|
! print*,' Number of MO integrals: ', mo_map_size
|
|
! print*,' cpu time :',cpu_2 - cpu_1, 's'
|
|
! print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
|
|
|
|
|
|
end
|