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Accelerated Cholesky

This commit is contained in:
Anthony Scemama 2023-05-17 10:44:32 +02:00
parent ee790fa1d8
commit 46cbd80b95
3 changed files with 51 additions and 46 deletions

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@ -11,6 +11,12 @@ interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao
[ao_cholesky_threshold]
type: Threshold
doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
interface: ezfio,provider,ocaml
default: 1.e-12
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly (very slow, only for debugging)

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@ -4,29 +4,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num_guess ]
! Number of Cholesky vectors in AO basis
END_DOC
integer :: i,j,k,l
double precision :: xnorm0, x, integral
double precision, external :: ao_two_e_integral
cholesky_ao_num_guess = 0
xnorm0 = 0.d0
x = 0.d0
do j=1,ao_num
do i=1,ao_num
integral = ao_two_e_integral(i,i,j,j)
if (integral > ao_integrals_threshold) then
cholesky_ao_num_guess += 1
else
x += integral
endif
enddo
enddo
print *, 'Cholesky decomposition of AO integrals'
print *, '--------------------------------------'
print *, ''
print *, 'Estimated Error: ', x
print *, 'Guess size: ', cholesky_ao_num_guess, '(', 100.d0*dble(cholesky_ao_num_guess)/dble(ao_num*ao_num), ' %)'
cholesky_ao_num_guess = ao_num*ao_num / 2
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -39,7 +17,7 @@ END_PROVIDER
END_DOC
type(c_ptr) :: ptr
integer :: fd, i,j,k,l, rank
integer :: fd, i,j,k,l,m,rank
double precision, pointer :: ao_integrals(:,:,:,:)
double precision, external :: ao_two_e_integral
@ -49,24 +27,49 @@ END_PROVIDER
8, fd, .False., ptr)
call c_f_pointer(ptr, ao_integrals, (/ao_num, ao_num, ao_num, ao_num/))
double precision :: integral
print*, 'Providing the AO integrals (Cholesky)'
call wall_time(wall_1)
call cpu_time(cpu_1)
ao_integrals = 0.d0
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
do l=1,ao_num
do j=1,l
do k=1,ao_num
do i=1,k
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
enddo
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do m=0,9
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic)
do j=1,l
do k=1,ao_num
do i=1,min(k,j)
if (ao_two_e_integral_zero(i,j,k,l)) cycle
integral = ao_two_e_integral(i,k,j,l)
ao_integrals(i,k,j,l) = integral
ao_integrals(k,i,j,l) = integral
ao_integrals(i,k,l,j) = integral
ao_integrals(k,i,l,j) = integral
ao_integrals(j,l,i,k) = integral
ao_integrals(j,l,k,i) = integral
ao_integrals(l,j,i,k) = integral
ao_integrals(l,j,k,i) = integral
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(F10.2,'' % in'', 4X, I10, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL
call wall_time(wall_2)
call cpu_time(cpu_2)
print*, 'AO integrals provided:'
print*, ' cpu time :',cpu_2 - cpu_1, 's'
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess

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@ -16,7 +16,7 @@ subroutine run_ccsd_space_orb
double precision, allocatable :: all_err(:,:), all_t(:,:)
integer, allocatable :: list_occ(:), list_vir(:)
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nOb, nVa, nVb, n_spin(4)
integer :: nO, nV, nOa, nVa
PROVIDE mo_two_e_integrals_in_map
@ -24,12 +24,8 @@ subroutine run_ccsd_space_orb
print*,'Reference determinant:'
call print_det(det,N_int)
! Extract number of occ/vir alpha/beta spin orbitals
!call extract_n_spin(det,n_spin)
nOa = cc_nOa !n_spin(1)
nOb = cc_nOb !n_spin(2)
nVa = cc_nVa !n_spin(3)
nVb = cc_nVb !n_spin(4)
nOa = cc_nOa
nVa = cc_nVa
! Check that the reference is a closed shell determinant
if (cc_ref_is_open_shell) then