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Working on Cholesky CCSD

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This commit is contained in:
Anthony Scemama 2023-07-06 02:12:42 +02:00
parent 5a0c8de5a3
commit e82220a6a4
7 changed files with 1542 additions and 91 deletions
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26
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -85,13 +85,23 @@ subroutine run_ccsd_space_orb
do while (not_converged)
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo(nO,nV,t1,t2,H_vo)
! Residue
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! if (do_ao_cholesky) then
if (.False.) then
call compute_H_oo_chol(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv_chol(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo_chol(nO,nV,t1,t2,H_vo)
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
else
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
call compute_H_vo(nO,nV,t1,t2,H_vo)
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
endif
max_r = max(max_r1,max_r2)
! Update
@ -839,6 +849,10 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! allocate(B1(nV,nV,nV,nV))
! call compute_B1(nO,nV,t1,t2,B1)
! call dgemm('N','N',nO*nO,nV*nV,nV*nV, &
! 1d0, tau, size(tau,1) * size(tau,2), &
! B1 , size(B1_gam,1) * size(B1_gam,2), &
! 1d0, r2, size(r2,1) * size(r2,2))
allocate(B1_gam(nV,nV,nV))
do gam=1,nV
call compute_B1_gam(nO,nV,t1,t2,B1_gam,gam)

1395
src/ccsd/ccsd_space_orb_sub_chol.irp.f Normal file
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File diff suppressed because it is too large Load Diff

81
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -166,11 +166,9 @@ subroutine four_idx_dgemm
deallocate (a1)
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
end subroutine
subroutine add_integrals_to_map(mask_ijkl)
@ -250,7 +248,7 @@ subroutine add_integrals_to_map(mask_ijkl)
call wall_time(wall_1)
size_buffer = min(ao_num*ao_num*ao_num,8000000)
size_buffer = min(ao_num*ao_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
@ -443,11 +441,6 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
call wall_time(wall_2)
call cpu_time(cpu_2)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
deallocate(list_ijkl)
@ -463,55 +456,55 @@ subroutine add_integrals_to_map_cholesky
integer :: i,j,k,l,m
integer :: size_buffer, n_integrals
size_buffer = min(mo_num*mo_num*mo_num,16000000)
size_buffer = min(mo_num*mo_num,16000000)
double precision, allocatable :: Vtmp(:,:,:)
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
if (.True.) then
! In-memory transformation
call set_multiple_levels_omp(.False.)
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
allocate (buffer_i(size_buffer), buffer_value(size_buffer))
allocate (Vtmp(mo_num,mo_num,mo_num))
n_integrals = 0
!$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
allocate (buffer_i(size_buffer), buffer_value(size_buffer))
n_integrals = 0
!$OMP DO SCHEDULE(dynamic)
do l=1,mo_num
call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_ao_num,1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,l), cholesky_ao_num, 0.d0, &
Vtmp, mo_num*mo_num)
allocate (Vtmp(mo_num,mo_num,mo_num))
!$OMP DO
do l=1,mo_num
call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_ao_num,1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,l), cholesky_ao_num, 0.d0, &
Vtmp, mo_num*mo_num)
do k=1,l
do j=1,mo_num
do i=1,j
if (abs(Vtmp(i,j,k)) > mo_integrals_threshold) then
n_integrals += 1
buffer_value(n_integrals) = Vtmp(i,j,k)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
do k=1,l
do j=1,mo_num
do i=1,j
if (dabs(Vtmp(i,j,k)) > mo_integrals_threshold) then
n_integrals = n_integrals + 1
buffer_value(n_integrals) = Vtmp(i,j,k)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
enddo
endif
enddo
enddo
enddo
!$OMP END DO
enddo
!$OMP END DO NOWAIT
if (n_integrals > 0) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value, Vtmp)
!$OMP END PARALLEL
call map_unique(mo_integrals_map)
endif
deallocate(buffer_i, buffer_value, Vtmp)
!$OMP BARRIER
!$OMP END PARALLEL
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
end

7
src/tools/four_idx_transform.irp.f
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@ -14,6 +14,13 @@ program four_idx_transform
io_mo_two_e_integrals = 'Write'
SOFT_TOUCH io_mo_two_e_integrals
if (.true.) then
PROVIDE ao_two_e_integrals_in_map
endif
if (do_ao_cholesky) then
PROVIDE cholesky_mo_transp
FREE cholesky_ao
endif
if (.true.) then
PROVIDE mo_two_e_integrals_in_map
endif

14
src/utils/fortran_mmap.c
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@ -22,11 +22,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
perror("Error opening mmap file for reading");
exit(EXIT_FAILURE);
}
map = mmap(NULL, bytes, PROT_READ, MAP_SHARED | MAP_HUGETLB, fd, 0);
if (map == MAP_FAILED) {
/* try again without huge pages */
map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
}
map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
}
else
{
@ -53,16 +49,12 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
exit(EXIT_FAILURE);
}
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED | MAP_HUGETLB, fd, 0);
if (map == MAP_FAILED) {
/* try again without huge pages */
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
}
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
}
if (map == MAP_FAILED) {
close(fd);
printf("%s:\n", filename);
printf("%s: %lu\n", filename, bytes);
perror("Error mmapping the file");
exit(EXIT_FAILURE);
}

25
src/utils/mmap.f90
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@ -46,7 +46,14 @@ module mmap_module
integer(c_size_t) :: length
integer(c_int) :: fd_
length = PRODUCT( shape(:) ) * bytes
integer :: i
length = int(bytes,8)
do i=1,size(shape)
length = length * shape(i)
enddo
print *, 'map_length: ', length
if (read_only) then
map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 1)
else
@ -66,7 +73,13 @@ module mmap_module
integer(c_size_t) :: length
integer(c_int) :: fd_
length = PRODUCT( shape(:) ) * bytes
integer :: i
length = int(bytes,8)
do i=1,size(shape)
length = length * shape(i)
enddo
print *, 'map_length: ', length
fd_ = fd
call c_munmap_fortran( length, fd_, map)
end subroutine
@ -82,7 +95,13 @@ module mmap_module
integer(c_size_t) :: length
integer(c_int) :: fd_
length = PRODUCT( shape(:) ) * bytes
integer :: i
length = int(bytes,8)
do i=1,size(shape)
length = length * shape(i)
enddo
print *, 'map_length: ', length
fd_ = fd
call c_msync_fortran( length, fd_, map)
end subroutine

85
src/utils_cc/mo_integrals_cc.irp.f
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@ -53,33 +53,8 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
allocate(v1(cholesky_ao_num,n1,n3), v2(cholesky_ao_num,n2,n4))
allocate(buffer(n1,n3,n2,n4))
!$OMP PARALLEL PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k)
!$OMP DO
do i3=1,n3
idx3 = list3(i3)
do i1=1,n1
idx1 = list1(i1)
do k=1,cholesky_ao_num
v1(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i4=1,n4
idx4 = list4(i4)
do i2=1,n2
idx2 = list2(i2)
do k=1,cholesky_ao_num
v2(k,i2,i4) = cholesky_mo_transp(k,idx2,idx4)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP END PARALLEL
call gen_v_space_chol(n1,n3,list1,list3,v1,cholesky_ao_num)
call gen_v_space_chol(n2,n4,list2,list4,v2,cholesky_ao_num)
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
v1, cholesky_ao_num, &
@ -129,6 +104,30 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
end
subroutine gen_v_space_chol(n1,n3,list1,list3,v,ldv)
implicit none
integer, intent(in) :: n1,n3,ldv
integer, intent(in) :: list1(n1),list3(n3)
double precision, intent(out) :: v(ldv,n1,n3)
integer :: i1,i3,idx1,idx3,k
!$OMP PARALLEL DO PRIVATE(i1,i3,idx1,idx3,k)
do i3=1,n3
idx3 = list3(i3)
do i1=1,n1
idx1 = list1(i1)
do k=1,cholesky_ao_num
v(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
enddo
enddo
enddo
!$OMP END PARALLEL DO
end
! full
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
@ -345,6 +344,38 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvvv, (cc_nVa, cc_nVa, cc_nVa, cc_n
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_space_v_vv_chol, (cholesky_ao_num, cc_nVa, cc_nVa)]
implicit none
call gen_v_space_chol(cc_nVa, cc_nVa, cc_list_vir, cc_list_vir, cc_space_v_vv_chol, cholesky_ao_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_space_v_vo_chol, (cholesky_ao_num, cc_nVa, cc_nOa)]
implicit none
call gen_v_space_chol(cc_nVa, cc_nOa, cc_list_vir, cc_list_occ, cc_space_v_vo_chol, cholesky_ao_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_space_v_ov_chol, (cholesky_ao_num, cc_nOa, cc_nVa)]
implicit none
call gen_v_space_chol(cc_nOa, cc_nVa, cc_list_occ, cc_list_vir, cc_space_v_ov_chol, cholesky_ao_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, cc_space_v_oo_chol, (cholesky_ao_num, cc_nOa, cc_nOa)]
implicit none
call gen_v_space_chol(cc_nOa, cc_nOa, cc_list_occ, cc_list_occ, cc_space_v_oo_chol, cholesky_ao_num)
END_PROVIDER
! ppqq
BEGIN_PROVIDER [double precision, cc_space_v_ppqq, (cc_n_mo, cc_n_mo)]