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562 lines
16 KiB
Fortran
562 lines
16 KiB
Fortran
use map_module
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!! MO Map
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!! ======
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BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
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implicit none
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BEGIN_DOC
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! MO integrals
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END_DOC
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integer(key_kind) :: key_max
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integer(map_size_kind) :: sze
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call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
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sze = key_max
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call map_init(mo_integrals_map,sze)
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print*, 'MO map initialized: ', sze
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END_PROVIDER
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subroutine insert_into_mo_integrals_map(n_integrals, &
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buffer_i, buffer_values, thr)
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use map_module
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implicit none
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BEGIN_DOC
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! Create new entry into MO map, or accumulate in an existing entry
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END_DOC
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integer, intent(in) :: n_integrals
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integer(key_kind), intent(inout) :: buffer_i(n_integrals)
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real(integral_kind), intent(inout) :: buffer_values(n_integrals)
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real(integral_kind), intent(in) :: thr
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call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
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end
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BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ]
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&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ]
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&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_shift]
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&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_size ]
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implicit none
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BEGIN_DOC
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! Min and max values of the MOs for which the integrals are in the cache
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END_DOC
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mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7
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mo_integrals_cache_size = 2**mo_integrals_cache_shift
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mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
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mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_size**4) ]
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implicit none
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BEGIN_DOC
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! Cache of MO integrals for fast access
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END_DOC
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PROVIDE mo_two_e_integrals_in_map
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integer :: i,j,k,l
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integer :: ii
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integer(key_kind) :: idx
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real(integral_kind) :: integral
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FREE ao_integrals_cache
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if (do_mo_cholesky) then
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL DO PRIVATE (k,l,ii)
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do l=mo_integrals_cache_min,mo_integrals_cache_max
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do k=mo_integrals_cache_min,mo_integrals_cache_max
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ii = l-mo_integrals_cache_min
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ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
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ii = shiftl(ii,mo_integrals_cache_shift)
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ii = shiftl(ii,mo_integrals_cache_shift)
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call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, &
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mo_integrals_cache_max-mo_integrals_cache_min+1, &
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cholesky_mo_num, 1.d0, &
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cholesky_mo_transp(1,mo_integrals_cache_min,k), cholesky_mo_num, &
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cholesky_mo_transp(1,mo_integrals_cache_min,l), cholesky_mo_num, 0.d0, &
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mo_integrals_cache(ii), mo_integrals_cache_size)
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enddo
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enddo
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
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do l=mo_integrals_cache_min,mo_integrals_cache_max
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do k=mo_integrals_cache_min,mo_integrals_cache_max
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do j=mo_integrals_cache_min,mo_integrals_cache_max
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do i=mo_integrals_cache_min,mo_integrals_cache_max
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(mo_integrals_map,idx,integral)
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ii = l-mo_integrals_cache_min
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ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
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ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min)
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ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min)
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mo_integrals_cache(ii) = integral
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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endif
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END_PROVIDER
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double precision function get_two_e_integral(i,j,k,l,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns one integral <ij|kl> in the MO basis
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx
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integer :: ii
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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integer :: kk
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky
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if (use_banned_excitation) then
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if (banned_excitation(i,k)) then
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get_two_e_integral = 0.d0
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return
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endif
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if (banned_excitation(j,l)) then
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get_two_e_integral = 0.d0
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return
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endif
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endif
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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ii = ior(ii, j-mo_integrals_cache_min)
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ii = ior(ii, i-mo_integrals_cache_min)
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if (iand(ii, -mo_integrals_cache_size) /= 0) then
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! Integral is not in the cache
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if (do_mo_cholesky) then
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double precision, external :: ddot
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get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
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else
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! Integrals is in the map
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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get_two_e_integral = dble(tmp)
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endif
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else
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! Integrals is in the cache
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ii = l-mo_integrals_cache_min
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ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
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ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min)
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ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min)
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get_two_e_integral = mo_integrals_cache(ii)
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endif
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end
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double precision function mo_two_e_integral(i,j,k,l)
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implicit none
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BEGIN_DOC
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! Returns one integral <ij|kl> in the MO basis
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END_DOC
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integer, intent(in) :: i,j,k,l
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double precision :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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!DIR$ FORCEINLINE
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mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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return
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end
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subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! i for j,k,l fixed.
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END_DOC
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integer, intent(in) :: j,k,l, sze
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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double precision, external :: get_two_e_integral
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integer :: ii
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real(integral_kind) :: tmp
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integer(key_kind) :: i1, idx
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integer(key_kind) :: p,q,r,s,i2
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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out_val(1:sze) = 0.d0
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if (banned_excitation(j,l)) then
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return
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endif
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ii0 = l-mo_integrals_cache_min
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ii0 = ior(ii0, k-mo_integrals_cache_min)
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ii0 = ior(ii0, j-mo_integrals_cache_min)
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integer :: ii0, ii0_8, ii_8
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ii0_8 = l-mo_integrals_cache_min
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ii0_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), k-mo_integrals_cache_min)
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ii0_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), j-mo_integrals_cache_min)
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q = min(j,l)
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s = max(j,l)
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q = q+shiftr(s*s-s,1)
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do i=1,sze
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if (banned_excitation(i,k)) cycle
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ii = ior(ii0, i-mo_integrals_cache_min)
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if (iand(ii, -mo_integrals_cache_size) == 0) then
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ii_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), i-mo_integrals_cache_min)
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out_val(i) = mo_integrals_cache(ii_8)
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else
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p = min(i,k)
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r = max(i,k)
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p = p+shiftr(r*r-r,1)
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i1 = min(p,q)
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i2 = max(p,q)
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idx = i1+shiftr(i2*i2-i2,1)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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out_val(i) = dble(tmp)
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endif
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enddo
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! if (banned_excitation(j,l)) then
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! out_val(1:sze) = 0.d0
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! return
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! endif
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!
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! if (mo_integrals_cache_min > 1) then
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!
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! if (do_mo_cholesky) then
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!
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! call dgemv('T', cholesky_mo_num, mo_integrals_cache_min-1, 1.d0, &
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! cholesky_mo_transp(1,1,k), cholesky_mo_num, &
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! cholesky_mo_transp(1,j,l), 1, 0.d0, &
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! out_val, 1)
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!
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! else
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!
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! q = min(j,l)
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! s = max(j,l)
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! q = q+shiftr(s*s-s,1)
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!
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! do i=1,mo_integrals_cache_min-1
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! if (banned_excitation(i,k)) then
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! out_val(i) = 0.d0
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! cycle
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! endif
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! p = min(i,k)
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! r = max(i,k)
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! p = p+shiftr(r*r-r,1)
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! i1 = min(p,q)
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! i2 = max(p,q)
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! idx = i1+shiftr(i2*i2-i2,1)
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! !DIR$ FORCEINLINE
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! call map_get(map,idx,tmp)
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! out_val(i) = dble(tmp)
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! enddo
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!
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! endif
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!
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! endif
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!
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!
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! ii = l-mo_integrals_cache_min
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! ii = ior( shiftl(ii, mo_integrals_cache_shift), k-mo_integrals_cache_min)
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! ii = ior( shiftl(ii, mo_integrals_cache_shift), j-mo_integrals_cache_min)
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! ii = shiftl(ii, mo_integrals_cache_shift)
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! do i=mo_integrals_cache_min, mo_integrals_cache_max
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! ii = ii+1
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! out_val(i) = mo_integrals_cache(ii)
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! enddo
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!
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!
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! if (mo_integrals_cache_max < mo_num) then
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!
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! if (do_mo_cholesky) then
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!
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! call dgemv('T', cholesky_mo_num, mo_num-mo_integrals_cache_max, 1.d0, &
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! cholesky_mo_transp(1,mo_integrals_cache_max+1,k), cholesky_mo_num, &
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! cholesky_mo_transp(1,j,l), 1, 0.d0, &
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! out_val(mo_integrals_cache_max+1), 1)
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!
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! else
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!
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! q = min(j,l)
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! s = max(j,l)
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! q = q+shiftr(s*s-s,1)
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!
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! do i=mo_integrals_cache_max+1,mo_num
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! if (banned_excitation(i,k)) then
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! out_val(i) = 0.d0
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! cycle
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! endif
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! p = min(i,k)
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! r = max(i,k)
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! p = p+shiftr(r*r-r,1)
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! i1 = min(p,q)
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! i2 = max(p,q)
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! idx = i1+shiftr(i2*i2-i2,1)
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! !DIR$ FORCEINLINE
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! call map_get(map,idx,tmp)
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! out_val(i) = dble(tmp)
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! enddo
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!
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! endif
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!
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! endif
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end
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subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! i(1)j(2) 1/r12 k(1)l(2)
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! i, j for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: j
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real(integral_kind), allocatable :: tmp_val(:)
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if (do_mo_cholesky) then
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call dgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.d0, &
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cholesky_mo_transp(1,1,k), cholesky_mo_num, &
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cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
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out_array, sze)
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else
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do j=1,sze
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call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
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enddo
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endif
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end
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subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ik|jl> in the MO basis, all
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! i(1)j(1) 1/r12 k(2)l(2)
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! i, j for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: j
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PROVIDE mo_two_e_integrals_in_map
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if (do_mo_cholesky) then
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call dgemv('T', cholesky_mo_num, mo_num*mo_num, 1.d0, &
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cholesky_mo_transp(1,1,1), cholesky_mo_num, &
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cholesky_mo_transp(1,k,l), 1, 0.d0, &
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out_array, 1)
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else
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do j=1,sze
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call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
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enddo
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endif
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end
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subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ki|li>
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! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
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! for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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if (do_mo_cholesky) then
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call dgemv('T', cholesky_mo_num, mo_num, 1.d0, &
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cholesky_mo_transp(1,1,1), cholesky_mo_num*(mo_num+1), &
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cholesky_mo_transp(1,k,l), 1, 0.d0, &
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out_val, 1)
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else
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do i=1,sze
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out_val(i) = get_two_e_integral(k,i,l,i,map)
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enddo
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endif
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end
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subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ki|il>
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! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
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! for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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do i=1,sze
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out_val(i) = get_two_e_integral(k,i,i,l,map)
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enddo
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end
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BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ logical, use_banned_excitation ]
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implicit none
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use map_module
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BEGIN_DOC
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! If true, the excitation is banned in the selection. Useful with local MOs.
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END_DOC
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banned_excitation = .False.
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use_banned_excitation = .False.
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integer :: i,j, icount
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integer(key_kind) :: idx
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double precision :: tmp
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!icount = 1 ! Avoid division by zero
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!do j=1,mo_num
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! do i=1,j-1
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! call two_e_integrals_index(i,j,j,i,idx)
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! !DIR$ FORCEINLINE
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! call map_get(mo_integrals_map,idx,tmp)
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! banned_excitation(i,j) = dabs(tmp) < 1.d-14
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! banned_excitation(j,i) = banned_excitation(i,j)
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! if (banned_excitation(i,j)) icount = icount+2
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! enddo
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|
!enddo
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|
!use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
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!if (use_banned_excitation) then
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|
! print *, 'Using sparsity of exchange integrals'
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|
!endif
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
integer*8 function get_mo_map_size()
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|
implicit none
|
|
BEGIN_DOC
|
|
! Return the number of elements in the MO map
|
|
END_DOC
|
|
get_mo_map_size = mo_integrals_map % n_elements
|
|
end
|
|
|
|
|
|
subroutine dump_mo_integrals(filename)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Save to disk the |MO| integrals
|
|
END_DOC
|
|
character*(*), intent(in) :: filename
|
|
integer(cache_key_kind), pointer :: key(:)
|
|
real(integral_kind), pointer :: val(:)
|
|
integer*8 :: i,j, n
|
|
if (.not.mpi_master) then
|
|
return
|
|
endif
|
|
call ezfio_set_work_empty(.False.)
|
|
open(unit=66,file=filename,FORM='unformatted')
|
|
write(66) integral_kind, key_kind
|
|
write(66) mo_integrals_map%sorted, mo_integrals_map%map_size, &
|
|
mo_integrals_map%n_elements
|
|
do i=0_8,mo_integrals_map%map_size
|
|
write(66) mo_integrals_map%map(i)%sorted, mo_integrals_map%map(i)%map_size,&
|
|
mo_integrals_map%map(i)%n_elements
|
|
enddo
|
|
do i=0_8,mo_integrals_map%map_size
|
|
key => mo_integrals_map%map(i)%key
|
|
val => mo_integrals_map%map(i)%value
|
|
n = mo_integrals_map%map(i)%n_elements
|
|
write(66) (key(j), j=1,n), (val(j), j=1,n)
|
|
enddo
|
|
close(66)
|
|
|
|
end
|
|
|
|
|
|
integer function load_mo_integrals(filename)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Read from disk the |MO| integrals
|
|
END_DOC
|
|
character*(*), intent(in) :: filename
|
|
integer*8 :: i
|
|
integer(cache_key_kind), pointer :: key(:)
|
|
real(integral_kind), pointer :: val(:)
|
|
integer :: iknd, kknd
|
|
integer*8 :: n, j
|
|
load_mo_integrals = 1
|
|
open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
|
|
call lock_io()
|
|
read(66,err=98,end=98) iknd, kknd
|
|
if (iknd /= integral_kind) then
|
|
print *, 'Wrong integrals kind in file :', iknd
|
|
stop 1
|
|
endif
|
|
if (kknd /= key_kind) then
|
|
print *, 'Wrong key kind in file :', kknd
|
|
stop 1
|
|
endif
|
|
read(66,err=98,end=98) mo_integrals_map%sorted, mo_integrals_map%map_size,&
|
|
mo_integrals_map%n_elements
|
|
do i=0_8, mo_integrals_map%map_size
|
|
read(66,err=99,end=99) mo_integrals_map%map(i)%sorted, &
|
|
mo_integrals_map%map(i)%map_size, mo_integrals_map%map(i)%n_elements
|
|
call cache_map_reallocate(mo_integrals_map%map(i),mo_integrals_map%map(i)%map_size)
|
|
enddo
|
|
do i=0_8, mo_integrals_map%map_size
|
|
key => mo_integrals_map%map(i)%key
|
|
val => mo_integrals_map%map(i)%value
|
|
n = mo_integrals_map%map(i)%n_elements
|
|
read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
|
|
enddo
|
|
call unlock_io()
|
|
call map_sort(mo_integrals_map)
|
|
load_mo_integrals = 0
|
|
return
|
|
99 continue
|
|
call map_deinit(mo_integrals_map)
|
|
98 continue
|
|
stop 'Problem reading mo_integrals_map file in work/'
|
|
|
|
end
|
|
|