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Code Issues Releases Wiki Activity

Symmetric transformation OK

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This commit is contained in:
Anthony Scemama 2017-09-27 15:09:00 +02:00
parent 2ac2853f5c
commit ccd4e67357
3 changed files with 250 additions and 33 deletions
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10
plugins/FourIdx/four_idx.irp.f
View File

@ -13,16 +13,16 @@ program FourIdx
sze = key_max
call map_init(test_map,sze)
call four_index_transform(ao_integrals_map,test_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
! call four_index_transform(ao_integrals_map,test_map, &
! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
! 1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
call four_index_transform_sym(ao_integrals_map,test_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
integer :: i,j,k,l
real(integral_kind) :: integral1, integral2

82
plugins/FourIdx/four_index.irp.f
View File

@ -5,6 +5,7 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
a_end , b_end , c_end , d_end )
implicit none
use map_module
use mmap_module
BEGIN_DOC
! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
@ -53,18 +54,53 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
ASSERT (LDB >= k_max)
ASSERT (LDB >= l_max)
!$OMP PARALLEL DEFAULT(PRIVATE) SHARED( &
! Create a temporary memory-mapped file
integer :: fd
type(c_ptr) :: c_pointer
integer*8, pointer :: a_array(:,:,:)
call mmap(trim(ezfio_filename)//'/work/four_idx', &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /))
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
!$OMP map_a,map_c,matrix_B)
!$OMP map_a,map_c,matrix_B) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
!$OMP a,b,c,d,tmp)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
!$OMP DO SCHEDULE(static,1)
!$OMP DO SCHEDULE(dynamic,4)
do l=l_start,l_end
a = 1
do j=j_start,j_end
do k=k_start,k_end
do i=i_start,i_end
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,tmp)
if (tmp /= 0.d0) then
a = a+1
a_array(1,a,l-l_start+1) = i
a_array(2,a,l-l_start+1) = j
a_array(3,a,l-l_start+1) = k
a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
endif
enddo
enddo
enddo
a_array(1,1,l-l_start+1) = a
print *, l
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do d=d_start,d_end
U = 0.d0
do l=1,l_end
do l=l_start,l_end
if (dabs(matrix_B(l,d)) < 1.d-10) then
cycle
endif
@ -73,21 +109,12 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
V(a_start:a_end, k_start:k_end, j_start:j_end) )
do k=k_start,k_end
do j=j_start,j_end
do i=i_start,k
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,tmp)
T(i, k,j) = tmp
enddo
enddo
enddo
do j=j_start,j_end
do k=k_start,k_end
do i=k+1,i_end
T(i, k,j) = T(k, i,j)
enddo
enddo
T = 0.d0
do a=2,a_array(1,1,l-l_start+1)
i = a_array(1,a,l-l_start+1)
j = a_array(2,a,l-l_start+1)
k = a_array(3,a,l-l_start+1)
T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
enddo
call DGEMM('T','N', (a_end-a_start+1), &
@ -100,9 +127,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
deallocate(T)
allocate( T(a_start:a_end, k_start:k_end, b_start:d) )
! a=a_start,b
call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
(d-b_start+1), &
(b_end-b_start+1), &
(j_end-j_start+1), 1.d0, &
V(a_start,k_start,j_start), size(V,1)*size(V,2), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
@ -110,8 +136,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
deallocate(V)
do b=b_start,d
call DGEMM('N','N', (b-a_start+1), (c_end-c_start+1), &
do b=b_start,b_end
call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(a_start,k_start,b), size(T,1), &
matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
@ -126,9 +152,6 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
do b=b_start,b_end
do c=c_start,c_end
do a=a_start,a_end
! if (a>b) cycle
! if (a>c) cycle
! if (b>d) cycle
if (dabs(U(a,c,b)) < 1.d-15) then
cycle
endif
@ -138,17 +161,20 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
enddo
enddo
enddo
!$OMP CRITICAL
call map_append(map_c, key, value, idx)
call map_sort(map_c)
! call map_update(map_c, key, value, idx)
! call map_merge(map_c)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate(key,value)
!$OMP END PARALLEL
call munmap( &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer)
end

191
plugins/FourIdx/four_index_sym.irp.f Normal file
View File

@ -0,0 +1,191 @@
subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
i_start, j_start, k_start, l_start, &
i_end , j_end , k_end , l_end , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end )
implicit none
use map_module
use mmap_module
BEGIN_DOC
! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
! Loops run over *_start->*_end
END_DOC
type(map_type), intent(in) :: map_a
type(map_type), intent(inout) :: map_c
integer, intent(in) :: LDB
double precision, intent(in) :: matrix_B(LDB,*)
integer, intent(in) :: i_start, j_start, k_start, l_start
integer, intent(in) :: i_end , j_end , k_end , l_end
integer, intent(in) :: a_start, b_start, c_start, d_start
integer, intent(in) :: a_end , b_end , c_end , d_end
double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:)
integer :: i_max, j_max, k_max, l_max
integer :: i_min, j_min, k_min, l_min
integer :: i, j, k, l
integer :: a, b, c, d
double precision, external :: get_ao_bielec_integral
integer(key_kind) :: idx
real(integral_kind) :: tmp
integer(key_kind), allocatable :: key(:)
real(integral_kind), allocatable :: value(:)
ASSERT (k_start == i_start)
ASSERT (l_start == j_start)
ASSERT (a_start == c_start)
ASSERT (b_start == d_start)
i_min = min(i_start,a_start)
i_max = max(i_end ,a_end )
j_min = min(j_start,b_start)
j_max = max(j_end ,b_end )
k_min = min(k_start,c_start)
k_max = max(k_end ,c_end )
l_min = min(l_start,d_start)
l_max = max(l_end ,d_end )
ASSERT (0 < i_max)
ASSERT (0 < j_max)
ASSERT (0 < k_max)
ASSERT (0 < l_max)
ASSERT (LDB >= i_max)
ASSERT (LDB >= j_max)
ASSERT (LDB >= k_max)
ASSERT (LDB >= l_max)
! Create a temporary memory-mapped file
integer :: fd
type(c_ptr) :: c_pointer
integer*8, pointer :: a_array(:,:,:)
call mmap(trim(ezfio_filename)//'/work/four_idx', &
(/ 2_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1)/2, l_end-l_start+1 /))
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
!$OMP map_a,map_c,matrix_B) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
!$OMP a,b,c,d,tmp)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
!$OMP DO SCHEDULE(dynamic,4)
do l=l_start,l_end
a = 1
do j=j_start,j_end
do k=k_start,k_end
do i=i_start,k
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,tmp)
if (tmp /= 0.d0) then
a = a+1
a_array(1,a,l-l_start+1) = i
a_array(2,a,l-l_start+1) = j
a_array(3,a,l-l_start+1) = k
a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
endif
enddo
enddo
enddo
a_array(1,1,l-l_start+1) = a
print *, l
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do d=d_start,d_end
U = 0.d0
do l=l_start,l_end
if (dabs(matrix_B(l,d)) < 1.d-10) then
cycle
endif
print *, d, l
allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
V(a_start:a_end, k_start:k_end, j_start:j_end) )
T = 0.d0
do a=2,a_array(1,1,l-l_start+1)
i = a_array(1,a,l-l_start+1)
j = a_array(2,a,l-l_start+1)
k = a_array(3,a,l-l_start+1)
T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
T(k, i,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
enddo
! V = 0.d0
! do a=a_start,a_end
! do k=k_start,k_end
! do j=j_start,j_end
! do i=i_start,i_end
! V(a,k,j) = V(a,k,j) + T(i,k,j)*matrix_B(i,a)
! enddo
! enddo
! enddo
! enddo
call DGEMM('T','N', (a_end-a_start+1), &
(k_end-k_start+1)*(j_end-j_start+1), &
(i_end-i_start+1), 1.d0, &
matrix_B(i_start,a_start), size(matrix_B,1), &
T(i_start,k_start,j_start), size(T,1), 0.d0, &
V(a_start,k_start,j_start), size(V, 1) )
deallocate(T)
allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) )
call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
(d-b_start+1), &
(j_end-j_start+1), 1.d0, &
V(a_start,k_start,j_start), size(V,1)*size(V,2), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
T(a_start,k_start,b_start), size(T,1)*size(T,2) )
deallocate(V)
do b=b_start,b_end
call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(a_start,k_start,b), size(T,1), &
matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
U(a_start,c_start,b), size(U,1) )
enddo
deallocate(T)
enddo
idx = 0_8
do b=b_start,d
do c=c_start,c_end
do a=a_start,min(b,c)
if (dabs(U(a,c,b)) < 1.d-15) then
cycle
endif
idx = idx+1_8
call bielec_integrals_index(a,b,c,d,key(idx))
value(idx) = U(a,c,b)
enddo
enddo
enddo
!$OMP CRITICAL
call map_append(map_c, key, value, idx)
call map_sort(map_c)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate(key,value)
!$OMP END PARALLEL
call munmap( &
(/ 2_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer)
end