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Fixed writing MOs for large sizes'
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@ -339,8 +339,16 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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call omp_destroy_lock(lock(k))
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enddo
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allocate(cholesky_ao(ao_num,ao_num,rank))
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call dcopy(ndim*rank, L, 1, cholesky_ao, 1)
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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if (ierr /= 0) then
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print *, irp_here, ': Allocation failed'
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stop -1
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endif
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,rank
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call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
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enddo
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!$OMP END PARALLEL DO
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deallocate(L)
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cholesky_ao_num = rank
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@ -26,9 +26,13 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num,
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END_DOC
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double precision, allocatable :: X(:,:,:)
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integer :: ierr
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print *, 'AO->MO Transformation of Cholesky vectors'
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allocate(X(mo_num,cholesky_ao_num,ao_num))
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allocate(X(mo_num,cholesky_ao_num,ao_num), stat=ierr)
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if (ierr /= 0) then
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print *, irp_here, ': Allocation failed'
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endif
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call dgemm('T','N', ao_num*cholesky_ao_num, mo_num, ao_num, 1.d0, &
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cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_ao_num)
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call dgemm('T','N', cholesky_ao_num*mo_num, mo_num, ao_num, 1.d0, &
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@ -90,6 +90,10 @@ subroutine four_idx_dgemm
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double precision, allocatable :: a1(:,:,:,:)
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double precision, allocatable :: a2(:,:,:,:)
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if (ao_num > 1289) then
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print *, irp_here, ': Integer overflow in ao_num**3'
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endif
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allocate (a1(ao_num,ao_num,ao_num,ao_num))
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print *, 'Getting AOs'
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@ -103,6 +107,7 @@ subroutine four_idx_dgemm
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enddo
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!$OMP END PARALLEL DO
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print *, '1st transformation'
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! 1st transformation
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allocate (a2(ao_num,ao_num,ao_num,mo_num))
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@ -456,7 +461,7 @@ subroutine add_integrals_to_map_cholesky
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integer :: i,j,k,l,m
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integer :: size_buffer, n_integrals
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size_buffer = min(mo_num*mo_num,16000000)
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size_buffer = min(mo_num*mo_num*mo_num,16000000)
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double precision, allocatable :: Vtmp(:,:,:)
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integer(key_kind) , allocatable :: buffer_i(:)
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@ -575,6 +580,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
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return
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endif
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if (ao_num > 1289) then
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print *, irp_here, ': Integer overflow in ao_num**3'
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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_num*(n_j)*(n_k+1) + mo_num+&
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@ -850,6 +858,9 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
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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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if (ao_num > 1289) then
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print *, irp_here, ': Integer overflow in ao_num**3'
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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_num*(n_j)*(n_k+1) + mo_num+&
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@ -11,6 +11,10 @@ subroutine map_save_to_disk(filename,map)
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integer*8 :: n_elements
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n_elements = int(map % n_elements,8)
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if (n_elements <= 0) then
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print *, 'Unable to write map to disk: n_elements = ', n_elements
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stop -1
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endif
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if (map % consolidated) then
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@ -52,7 +52,6 @@ module mmap_module
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do i=1,size(shape)
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length = length * shape(i)
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enddo
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print *, 'map_length: ', length
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if (read_only) then
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map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 1)
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@ -79,7 +78,6 @@ print *, 'map_length: ', length
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do i=1,size(shape)
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length = length * shape(i)
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enddo
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print *, 'map_length: ', length
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fd_ = fd
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call c_munmap_fortran( length, fd_, map)
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end subroutine
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@ -101,7 +99,6 @@ print *, 'map_length: ', length
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do i=1,size(shape)
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length = length * shape(i)
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enddo
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print *, 'map_length: ', length
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fd_ = fd
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call c_msync_fortran( length, fd_, map)
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end subroutine
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