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Working on Cholesky CCSD
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@ -85,13 +85,23 @@ subroutine run_ccsd_space_orb
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do while (not_converged)
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! Residue
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! if (do_ao_cholesky) then
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if (.False.) then
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call compute_H_oo_chol(nO,nV,t1,t2,tau,H_oo)
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call compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
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call compute_H_vo_chol(nO,nV,t1,t2,H_vo)
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call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
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call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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else
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call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
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call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
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call compute_H_vo(nO,nV,t1,t2,H_vo)
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! Residue
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call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
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call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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endif
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max_r = max(max_r1,max_r2)
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! Update
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@ -839,6 +849,10 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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! allocate(B1(nV,nV,nV,nV))
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! call compute_B1(nO,nV,t1,t2,B1)
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! call dgemm('N','N',nO*nO,nV*nV,nV*nV, &
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! 1d0, tau, size(tau,1) * size(tau,2), &
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! B1 , size(B1_gam,1) * size(B1_gam,2), &
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! 1d0, r2, size(r2,1) * size(r2,2))
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allocate(B1_gam(nV,nV,nV))
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do gam=1,nV
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call compute_B1_gam(nO,nV,t1,t2,B1_gam,gam)
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1395
src/ccsd/ccsd_space_orb_sub_chol.irp.f
Normal file
1395
src/ccsd/ccsd_space_orb_sub_chol.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
@ -166,11 +166,9 @@ subroutine four_idx_dgemm
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deallocate (a1)
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call map_sort(mo_integrals_map)
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call map_unique(mo_integrals_map)
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integer*8 :: get_mo_map_size, mo_map_size
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mo_map_size = get_mo_map_size()
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end subroutine
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subroutine add_integrals_to_map(mask_ijkl)
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@ -250,7 +248,7 @@ subroutine add_integrals_to_map(mask_ijkl)
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call wall_time(wall_1)
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size_buffer = min(ao_num*ao_num*ao_num,8000000)
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size_buffer = min(ao_num*ao_num,8000000)
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print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
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ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
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@ -443,11 +441,6 @@ subroutine add_integrals_to_map(mask_ijkl)
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!$OMP END PARALLEL
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call map_merge(mo_integrals_map)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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integer*8 :: get_mo_map_size, mo_map_size
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mo_map_size = get_mo_map_size()
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deallocate(list_ijkl)
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@ -463,35 +456,32 @@ subroutine add_integrals_to_map_cholesky
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integer :: i,j,k,l,m
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integer :: size_buffer, n_integrals
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size_buffer = min(mo_num*mo_num*mo_num,16000000)
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size_buffer = min(mo_num*mo_num,16000000)
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double precision, allocatable :: Vtmp(:,:,:)
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integer(key_kind) , allocatable :: buffer_i(:)
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real(integral_kind), allocatable :: buffer_value(:)
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if (.True.) then
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! In-memory transformation
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
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allocate (buffer_i(size_buffer), buffer_value(size_buffer))
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allocate (Vtmp(mo_num,mo_num,mo_num))
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n_integrals = 0
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allocate (Vtmp(mo_num,mo_num,mo_num))
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!$OMP DO
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!$OMP DO SCHEDULE(dynamic)
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do l=1,mo_num
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call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_ao_num,1.d0, &
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cholesky_mo_transp, cholesky_ao_num, &
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cholesky_mo_transp(1,1,l), cholesky_ao_num, 0.d0, &
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Vtmp, mo_num*mo_num)
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do k=1,l
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do j=1,mo_num
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do i=1,j
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if (abs(Vtmp(i,j,k)) > mo_integrals_threshold) then
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n_integrals += 1
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if (dabs(Vtmp(i,j,k)) > mo_integrals_threshold) then
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n_integrals = n_integrals + 1
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buffer_value(n_integrals) = Vtmp(i,j,k)
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!DIR$ FORCEINLINE
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call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
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@ -504,15 +494,18 @@ subroutine add_integrals_to_map_cholesky
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO NOWAIT
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if (n_integrals > 0) then
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call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
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endif
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deallocate(buffer_i, buffer_value, Vtmp)
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!$OMP BARRIER
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!$OMP END PARALLEL
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call map_sort(mo_integrals_map)
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call map_unique(mo_integrals_map)
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endif
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end
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subroutine add_integrals_to_map_three_indices(mask_ijk)
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@ -14,6 +14,13 @@ program four_idx_transform
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io_mo_two_e_integrals = 'Write'
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SOFT_TOUCH io_mo_two_e_integrals
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if (.true.) then
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PROVIDE ao_two_e_integrals_in_map
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endif
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if (do_ao_cholesky) then
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PROVIDE cholesky_mo_transp
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FREE cholesky_ao
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endif
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if (.true.) then
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PROVIDE mo_two_e_integrals_in_map
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endif
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@ -22,12 +22,8 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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perror("Error opening mmap file for reading");
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exit(EXIT_FAILURE);
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}
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map = mmap(NULL, bytes, PROT_READ, MAP_SHARED | MAP_HUGETLB, fd, 0);
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if (map == MAP_FAILED) {
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/* try again without huge pages */
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map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
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}
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}
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else
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{
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fd = open(filename, O_RDWR | O_CREAT, (mode_t)0600);
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@ -53,16 +49,12 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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exit(EXIT_FAILURE);
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}
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0);
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if (map == MAP_FAILED) {
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/* try again without huge pages */
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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}
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}
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if (map == MAP_FAILED) {
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close(fd);
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printf("%s:\n", filename);
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printf("%s: %lu\n", filename, bytes);
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perror("Error mmapping the file");
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exit(EXIT_FAILURE);
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}
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@ -46,7 +46,14 @@ module mmap_module
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integer(c_size_t) :: length
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integer(c_int) :: fd_
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length = PRODUCT( shape(:) ) * bytes
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integer :: i
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length = int(bytes,8)
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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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else
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@ -66,7 +73,13 @@ module mmap_module
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integer(c_size_t) :: length
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integer(c_int) :: fd_
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length = PRODUCT( shape(:) ) * bytes
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integer :: i
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length = int(bytes,8)
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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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@ -82,7 +95,13 @@ module mmap_module
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integer(c_size_t) :: length
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integer(c_int) :: fd_
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length = PRODUCT( shape(:) ) * bytes
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integer :: i
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length = int(bytes,8)
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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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@ -53,33 +53,8 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
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allocate(v1(cholesky_ao_num,n1,n3), v2(cholesky_ao_num,n2,n4))
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allocate(buffer(n1,n3,n2,n4))
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!$OMP PARALLEL PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k)
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!$OMP DO
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do i3=1,n3
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idx3 = list3(i3)
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do i1=1,n1
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idx1 = list1(i1)
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do k=1,cholesky_ao_num
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v1(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO
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do i4=1,n4
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idx4 = list4(i4)
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do i2=1,n2
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idx2 = list2(i2)
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do k=1,cholesky_ao_num
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v2(k,i2,i4) = cholesky_mo_transp(k,idx2,idx4)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP END PARALLEL
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call gen_v_space_chol(n1,n3,list1,list3,v1,cholesky_ao_num)
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call gen_v_space_chol(n2,n4,list2,list4,v2,cholesky_ao_num)
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call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
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v1, cholesky_ao_num, &
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@ -129,6 +104,30 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
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end
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subroutine gen_v_space_chol(n1,n3,list1,list3,v,ldv)
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implicit none
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integer, intent(in) :: n1,n3,ldv
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integer, intent(in) :: list1(n1),list3(n3)
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double precision, intent(out) :: v(ldv,n1,n3)
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integer :: i1,i3,idx1,idx3,k
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!$OMP PARALLEL DO PRIVATE(i1,i3,idx1,idx3,k)
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do i3=1,n3
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idx3 = list3(i3)
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do i1=1,n1
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idx1 = list1(i1)
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do k=1,cholesky_ao_num
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v(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
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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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end
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! full
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BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
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@ -345,6 +344,38 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvvv, (cc_nVa, cc_nVa, cc_nVa, cc_n
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cc_space_v_vv_chol, (cholesky_ao_num, cc_nVa, cc_nVa)]
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implicit none
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call gen_v_space_chol(cc_nVa, cc_nVa, cc_list_vir, cc_list_vir, cc_space_v_vv_chol, cholesky_ao_num)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cc_space_v_vo_chol, (cholesky_ao_num, cc_nVa, cc_nOa)]
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implicit none
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call gen_v_space_chol(cc_nVa, cc_nOa, cc_list_vir, cc_list_occ, cc_space_v_vo_chol, cholesky_ao_num)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cc_space_v_ov_chol, (cholesky_ao_num, cc_nOa, cc_nVa)]
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implicit none
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call gen_v_space_chol(cc_nOa, cc_nVa, cc_list_occ, cc_list_vir, cc_space_v_ov_chol, cholesky_ao_num)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cc_space_v_oo_chol, (cholesky_ao_num, cc_nOa, cc_nOa)]
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implicit none
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call gen_v_space_chol(cc_nOa, cc_nOa, cc_list_occ, cc_list_occ, cc_space_v_oo_chol, cholesky_ao_num)
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END_PROVIDER
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! ppqq
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BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)]
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