617 lines
19 KiB
Fortran
617 lines
19 KiB
Fortran
subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
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use map_module
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implicit none
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BEGIN_DOC
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! Computes an unique index for i,j,k,l integrals
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind), intent(out) :: i1
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integer(key_kind) :: p,q,r,s,i2
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p = min(i,k)
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r = max(i,k)
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p = p+ishft(r*r-r,-1)
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q = min(j,l)
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s = max(j,l)
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q = q+ishft(s*s-s,-1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+ishft(i2*i2-i2,-1)
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end
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BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
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use map_module
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implicit none
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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BEGIN_DOC
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! If True, the map of MO bielectronic integrals is provided
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END_DOC
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mo_bielec_integrals_erf_in_map = .True.
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if (read_mo_integrals_erf) then
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print*,'Reading the MO integrals_erf'
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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print*, 'MO integrals_erf provided'
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return
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else
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PROVIDE ao_bielec_integrals_erf_in_map
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endif
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!if(no_vvvv_integrals)then
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! integer :: i,j,k,l
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
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! ! (core+inact+act) ^ 4
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! ! <ii|ii>
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! print*, ''
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! print*, '<ii|ii>'
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! do i = 1,N_int
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! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
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! enddo
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! call add_integrals_to_map(mask_ijkl)
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
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! ! (core+inact+act) ^ 2 (virt) ^2
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! ! <iv|iv> = J_iv
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! print*, ''
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! print*, '<iv|iv>'
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! do i = 1,N_int
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! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,2) = virt_bitmask(i,1)
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! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,4) = virt_bitmask(i,1)
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! enddo
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! call add_integrals_to_map(mask_ijkl)
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!
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! ! (core+inact+act) ^ 2 (virt) ^2
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! ! <ii|vv> = (iv|iv)
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! print*, ''
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! print*, '<ii|vv>'
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! do i = 1,N_int
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! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,3) = virt_bitmask(i,1)
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! mask_ijkl(i,4) = virt_bitmask(i,1)
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! enddo
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! call add_integrals_to_map(mask_ijkl)
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
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! if(.not.no_vvv_integrals)then
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! print*, ''
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! print*, '<rv|sv> and <rv|vs>'
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! do i = 1,N_int
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! mask_ijk(i,1) = virt_bitmask(i,1)
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! mask_ijk(i,2) = virt_bitmask(i,1)
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! mask_ijk(i,3) = virt_bitmask(i,1)
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! enddo
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! call add_integrals_to_map_three_indices(mask_ijk)
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! endif
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!
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
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! ! (core+inact+act) ^ 3 (virt) ^1
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! ! <iv|ii>
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! print*, ''
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! print*, '<iv|ii>'
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! do i = 1,N_int
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! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,4) = virt_bitmask(i,1)
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! enddo
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! call add_integrals_to_map(mask_ijkl)
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! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
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! ! (core+inact+act) ^ 1 (virt) ^3
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! ! <iv|vv>
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! if(.not.no_ivvv_integrals)then
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! print*, ''
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! print*, '<iv|vv>'
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! do i = 1,N_int
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! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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! mask_ijkl(i,2) = virt_bitmask(i,1)
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! mask_ijkl(i,3) = virt_bitmask(i,1)
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! mask_ijkl(i,4) = virt_bitmask(i,1)
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! enddo
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! call add_integrals_to_map_no_exit_34(mask_ijkl)
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! endif
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!
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!else
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call add_integrals_erf_to_map(full_ijkl_bitmask_4)
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!endif
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if (write_mo_integrals_erf) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call ezfio_set_integrals_erf_disk_access_mo_integrals_erf("Read")
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endif
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END_PROVIDER
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subroutine add_integrals_erf_to_map(mask_ijkl)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Adds integrals to tha MO map according to some bitmask
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END_DOC
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integer(bit_kind), intent(in) :: mask_ijkl(N_int,4)
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integer :: i,j,k,l
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integer :: i0,j0,k0,l0
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double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer, allocatable :: list_ijkl(:,:)
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integer :: n_i, n_j, n_k, n_l
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integer, allocatable :: bielec_tmp_0_idx(:)
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real(integral_kind), allocatable :: bielec_tmp_0(:,:)
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double precision, allocatable :: bielec_tmp_1(:)
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double precision, allocatable :: bielec_tmp_2(:,:)
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double precision, allocatable :: bielec_tmp_3(:,:,:)
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!DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3
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integer :: n_integrals
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integer :: size_buffer
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integer(key_kind),allocatable :: buffer_i(:)
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real(integral_kind),allocatable :: buffer_value(:)
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real :: map_mb
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integer :: i1,j1,k1,l1, ii1, kmax, thread_num
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integer :: i2,i3,i4
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double precision,parameter :: thr_coef = 1.d-10
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PROVIDE ao_bielec_integrals_erf_in_map mo_coef
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!Get list of MOs for i,j,k and l
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!-------------------------------
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allocate(list_ijkl(mo_tot_num,4))
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call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int )
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call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int )
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call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
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call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
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character*(2048) :: output(1)
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print*, 'i'
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call bitstring_to_str( output(1), mask_ijkl(1,1), N_int )
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print *, trim(output(1))
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j = 0
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do i = 1, N_int
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j += popcnt(mask_ijkl(i,1))
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enddo
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if(j==0)then
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return
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endif
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print*, 'j'
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call bitstring_to_str( output(1), mask_ijkl(1,2), N_int )
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print *, trim(output(1))
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j = 0
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do i = 1, N_int
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j += popcnt(mask_ijkl(i,2))
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enddo
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if(j==0)then
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return
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endif
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print*, 'k'
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call bitstring_to_str( output(1), mask_ijkl(1,3), N_int )
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print *, trim(output(1))
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j = 0
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do i = 1, N_int
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j += popcnt(mask_ijkl(i,3))
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enddo
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if(j==0)then
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return
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endif
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print*, 'l'
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call bitstring_to_str( output(1), mask_ijkl(1,4), N_int )
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print *, trim(output(1))
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j = 0
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do i = 1, N_int
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j += popcnt(mask_ijkl(i,4))
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enddo
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if(j==0)then
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return
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endif
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size_buffer = min(ao_num*ao_num*ao_num,16000000)
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print*, 'Providing the molecular integrals '
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print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
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ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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double precision :: accu_bis
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accu_bis = 0.d0
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!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
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!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&
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!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
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!$OMP wall_0,thread_num,accu_bis) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
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!$OMP mo_coef_transp, &
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!$OMP mo_coef_transp_is_built, list_ijkl, &
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!$OMP mo_coef_is_built, wall_1, &
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!$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map)
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n_integrals = 0
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wall_0 = wall_1
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allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), &
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bielec_tmp_1(mo_tot_num_align), &
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bielec_tmp_0(ao_num,ao_num), &
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bielec_tmp_0_idx(ao_num), &
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bielec_tmp_2(mo_tot_num_align, n_j), &
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buffer_i(size_buffer), &
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buffer_value(size_buffer) )
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thread_num = 0
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!$ thread_num = omp_get_thread_num()
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!$OMP DO SCHEDULE(guided)
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do l1 = 1,ao_num
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!DEC$ VECTOR ALIGNED
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bielec_tmp_3 = 0.d0
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do k1 = 1,ao_num
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!DEC$ VECTOR ALIGNED
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bielec_tmp_2 = 0.d0
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do j1 = 1,ao_num
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call get_ao_bielec_integrals_erf(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
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! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1))
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enddo
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do j1 = 1,ao_num
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kmax = 0
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do i1 = 1,ao_num
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c = bielec_tmp_0(i1,j1)
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if (c == 0.d0) then
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cycle
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endif
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kmax += 1
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bielec_tmp_0(kmax,j1) = c
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bielec_tmp_0_idx(kmax) = i1
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enddo
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if (kmax==0) then
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cycle
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endif
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!DEC$ VECTOR ALIGNED
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bielec_tmp_1 = 0.d0
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ii1=1
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do ii1 = 1,kmax-4,4
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i1 = bielec_tmp_0_idx(ii1)
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i2 = bielec_tmp_0_idx(ii1+1)
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i3 = bielec_tmp_0_idx(ii1+2)
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i4 = bielec_tmp_0_idx(ii1+3)
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do i = list_ijkl(1,1), list_ijkl(n_i,1)
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bielec_tmp_1(i) = bielec_tmp_1(i) + &
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mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + &
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mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + &
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mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + &
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mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1)
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enddo ! i
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enddo ! ii1
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i2 = ii1
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do ii1 = i2,kmax
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i1 = bielec_tmp_0_idx(ii1)
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do i = list_ijkl(1,1), list_ijkl(n_i,1)
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bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1)
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enddo ! i
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enddo ! ii1
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c = 0.d0
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do i = list_ijkl(1,1), list_ijkl(n_i,1)
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c = max(c,abs(bielec_tmp_1(i)))
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if (c>mo_integrals_threshold) exit
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enddo
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if ( c < mo_integrals_threshold ) then
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cycle
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endif
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do j0 = 1, n_j
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j = list_ijkl(j0,2)
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c = mo_coef_transp(j,j1)
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if (abs(c) < thr_coef) then
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cycle
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endif
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do i = list_ijkl(1,1), list_ijkl(n_i,1)
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bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i)
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enddo ! i
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enddo ! j
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enddo !j1
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if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then
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cycle
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endif
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do k0 = 1, n_k
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k = list_ijkl(k0,3)
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c = mo_coef_transp(k,k1)
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if (abs(c) < thr_coef) then
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cycle
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endif
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do j0 = 1, n_j
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j = list_ijkl(j0,2)
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do i = list_ijkl(1,1), k
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bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0)
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enddo!i
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enddo !j
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enddo !k
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enddo !k1
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do l0 = 1,n_l
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l = list_ijkl(l0,4)
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c = mo_coef_transp(l,l1)
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if (abs(c) < thr_coef) then
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cycle
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endif
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j1 = ishft((l*l-l),-1)
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do j0 = 1, n_j
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j = list_ijkl(j0,2)
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if (j > l) then
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exit
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endif
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j1 += 1
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do k0 = 1, n_k
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k = list_ijkl(k0,3)
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i1 = ishft((k*k-k),-1)
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if (i1<=j1) then
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continue
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else
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exit
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endif
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bielec_tmp_1 = 0.d0
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do i0 = 1, n_i
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i = list_ijkl(i0,1)
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if (i>k) then
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exit
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endif
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bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
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! i1+=1
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enddo
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do i0 = 1, n_i
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i = list_ijkl(i0,1)
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if(i> min(k,j1-i1+list_ijkl(1,1)-1))then
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exit
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endif
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if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
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cycle
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endif
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n_integrals += 1
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buffer_value(n_integrals) = bielec_tmp_1(i)
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!DEC$ FORCEINLINE
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call mo_bielec_integrals_erf_index(i,j,k,l,buffer_i(n_integrals))
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if (n_integrals == size_buffer) then
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call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,&
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real(mo_integrals_threshold,integral_kind))
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n_integrals = 0
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endif
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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(wall_2)
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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print*, 100.*float(l1)/float(ao_num), '% in ', &
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wall_2-wall_1, 's', map_mb(mo_integrals_erf_map) ,'MB'
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endif
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endif
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enddo
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!$OMP END DO NOWAIT
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deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3)
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integer :: index_needed
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call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,&
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real(mo_integrals_threshold,integral_kind))
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deallocate(buffer_i, buffer_value)
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!$OMP END PARALLEL
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call map_unique(mo_integrals_erf_map)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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integer*8 :: get_mo_erf_map_size, mo_erf_map_size
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mo_erf_map_size = get_mo_erf_map_size()
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deallocate(list_ijkl)
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print*,'Molecular integrals provided:'
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print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB'
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print*,' Number of MO integrals: ', mo_erf_map_size
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print*,' cpu time :',cpu_2 - cpu_1, 's'
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print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
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end
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BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_from_ao, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ]
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BEGIN_DOC
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! mo_bielec_integral_jj_from_ao(i,j) = J_ij
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! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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END_DOC
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implicit none
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integer :: i,j,p,q,r,s
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double precision :: c
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real(integral_kind) :: integral
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integer :: n, pp
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real(integral_kind), allocatable :: int_value(:)
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integer, allocatable :: int_idx(:)
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double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:)
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if (.not.do_direct_integrals) then
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PROVIDE ao_bielec_integrals_erf_in_map mo_coef
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endif
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mo_bielec_integral_erf_jj_from_ao = 0.d0
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mo_bielec_integral_erf_jj_exchange_from_ao = 0.d0
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, &
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!$OMP iqrs, iqsr,iqri,iqis) &
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!$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,&
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!$OMP ao_integrals_threshold,do_direct_integrals) &
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!$OMP REDUCTION(+:mo_bielec_integral_erf_jj_from_ao,mo_bielec_integral_erf_jj_exchange_from_ao)
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allocate( int_value(ao_num), int_idx(ao_num), &
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iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
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iqsr(mo_tot_num_align,ao_num) )
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!$OMP DO SCHEDULE (guided)
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do s=1,ao_num
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do q=1,ao_num
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,mo_tot_num
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iqrs(i,j) = 0.d0
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iqsr(i,j) = 0.d0
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enddo
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enddo
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if (do_direct_integrals) then
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double precision :: ao_bielec_integral_erf
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do r=1,ao_num
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call compute_ao_bielec_integrals_erf(q,r,s,ao_num,int_value)
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do p=1,ao_num
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integral = int_value(p)
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if (abs(integral) > ao_integrals_threshold) then
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!DIR$ VECTOR ALIGNED
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do i=1,mo_tot_num
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iqrs(i,r) += mo_coef_transp(i,p) * integral
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enddo
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endif
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enddo
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call compute_ao_bielec_integrals_erf(q,s,r,ao_num,int_value)
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do p=1,ao_num
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integral = int_value(p)
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if (abs(integral) > ao_integrals_threshold) then
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!DIR$ VECTOR ALIGNED
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do i=1,mo_tot_num
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iqsr(i,r) += mo_coef_transp(i,p) * integral
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enddo
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endif
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enddo
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enddo
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else
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do r=1,ao_num
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call get_ao_bielec_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n)
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do pp=1,n
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p = int_idx(pp)
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integral = int_value(pp)
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|
if (abs(integral) > ao_integrals_threshold) then
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!DIR$ VECTOR ALIGNED
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do i=1,mo_tot_num
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iqrs(i,r) += mo_coef_transp(i,p) * integral
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enddo
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|
endif
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enddo
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call get_ao_bielec_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n)
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do pp=1,n
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p = int_idx(pp)
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integral = int_value(pp)
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|
if (abs(integral) > ao_integrals_threshold) then
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!DIR$ VECTOR ALIGNED
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|
do i=1,mo_tot_num
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|
iqsr(i,r) += mo_coef_transp(i,p) * integral
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|
enddo
|
|
endif
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|
enddo
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|
enddo
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|
endif
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|
iqis = 0.d0
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|
iqri = 0.d0
|
|
do r=1,ao_num
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|
!DIR$ VECTOR ALIGNED
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|
do i=1,mo_tot_num
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|
iqis(i) += mo_coef_transp(i,r) * iqrs(i,r)
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|
iqri(i) += mo_coef_transp(i,r) * iqsr(i,r)
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enddo
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|
enddo
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|
do i=1,mo_tot_num
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|
!DIR$ VECTOR ALIGNED
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|
do j=1,mo_tot_num
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|
c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
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|
mo_bielec_integral_erf_jj_from_ao(j,i) += c * iqis(i)
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|
mo_bielec_integral_erf_jj_exchange_from_ao(j,i) += c * iqri(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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|
!$OMP END DO NOWAIT
|
|
deallocate(iqrs,iqsr,int_value,int_idx)
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|
!$OMP END PARALLEL
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|
|
|
mo_bielec_integral_erf_jj_anti_from_ao = mo_bielec_integral_erf_jj_from_ao - mo_bielec_integral_erf_jj_exchange_from_ao
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|
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|
! end
|
|
END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj, (mo_tot_num_align,mo_tot_num) ]
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|
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange, (mo_tot_num_align,mo_tot_num) ]
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|
&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti, (mo_tot_num_align,mo_tot_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! mo_bielec_integral_jj(i,j) = J_ij
|
|
! mo_bielec_integral_jj_exchange(i,j) = K_ij
|
|
! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
|
END_DOC
|
|
|
|
integer :: i,j
|
|
double precision :: get_mo_bielec_integral_erf
|
|
|
|
PROVIDE mo_bielec_integrals_erf_in_map
|
|
mo_bielec_integral_erf_jj = 0.d0
|
|
mo_bielec_integral_erf_jj_exchange = 0.d0
|
|
|
|
do j=1,mo_tot_num
|
|
do i=1,mo_tot_num
|
|
mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map)
|
|
mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map)
|
|
mo_bielec_integral_erf_jj_anti(i,j) = mo_bielec_integral_erf_jj(i,j) - mo_bielec_integral_erf_jj_exchange(i,j)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine clear_mo_erf_map
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Frees the memory of the MO map
|
|
END_DOC
|
|
call map_deinit(mo_integrals_erf_map)
|
|
FREE mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti
|
|
FREE mo_bielec_integral_Erf_jj_exchange mo_bielec_integrals_erf_in_map
|
|
|
|
|
|
end
|
|
|
|
subroutine provide_all_mo_integrals_erf
|
|
implicit none
|
|
provide mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti
|
|
provide mo_bielec_integral_erf_jj_exchange mo_bielec_integrals_erf_in_map
|
|
|
|
end
|