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cholesky in big_array

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This commit is contained in:
Anthony Scemama 2023-05-17 16:55:29 +02:00
parent 46cbd80b95
commit a8948d0916
8 changed files with 281 additions and 149 deletions
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97
src/ao_two_e_ints/cholesky.irp.f
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@ -35,45 +35,82 @@ END_PROVIDER
double precision :: integral, cpu_1, cpu_2, wall_1, wall_2 double precision :: integral, cpu_1, cpu_2, wall_1, wall_2
logical, external :: ao_two_e_integral_zero logical, external :: ao_two_e_integral_zero
double precision, external :: get_ao_two_e_integral
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2) if (read_ao_two_e_integrals) then
do m=0,9 PROVIDE ao_two_e_integrals_in_map
do l=1+m,ao_num,10
!$OMP DO SCHEDULE(dynamic) !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
do j=1,l do m=0,9
do k=1,ao_num do l=1+m,ao_num,10
do i=1,min(k,j) !$OMP DO SCHEDULE(dynamic)
if (ao_two_e_integral_zero(i,j,k,l)) cycle do j=1,l
integral = ao_two_e_integral(i,k,j,l) do k=1,ao_num
ao_integrals(i,k,j,l) = integral do i=1,min(k,j)
ao_integrals(k,i,j,l) = integral if (ao_two_e_integral_zero(i,j,k,l)) cycle
ao_integrals(i,k,l,j) = integral integral = get_ao_two_e_integral(i,j,k,l, ao_integrals_map)
ao_integrals(k,i,l,j) = integral ao_integrals(i,k,j,l) = integral
ao_integrals(j,l,i,k) = integral ao_integrals(k,i,j,l) = integral
ao_integrals(j,l,k,i) = integral ao_integrals(i,k,l,j) = integral
ao_integrals(l,j,i,k) = integral ao_integrals(k,i,l,j) = integral
ao_integrals(l,j,k,i) = 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
enddo enddo
!$OMP END DO NOWAIT
enddo enddo
!$OMP END DO NOWAIT !$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo enddo
!$OMP MASTER !$OMP END PARALLEL
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
call wall_time(wall_2) else
call cpu_time(cpu_2)
print*, 'AO integrals provided:' !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral, wall_2)
print*, ' cpu time :',cpu_2 - cpu_1, 's' do m=0,9
print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' do l=1+m,ao_num,10
!$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
!$OMP END DO NOWAIT
enddo
!$OMP MASTER
call wall_time(wall_2)
print '(I10,'' % in'', 4X, F10.2, '' s.'')', (m+1) * 10, wall_2-wall_1
!$OMP END MASTER
enddo
!$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)), ' )'
endif
! Call Lapack ! Call Lapack
cholesky_ao_num = cholesky_ao_num_guess cholesky_ao_num = cholesky_ao_num_guess
call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_integrals_threshold, ao_num*ao_num, cholesky_ao) call pivoted_cholesky(ao_integrals, cholesky_ao_num, ao_cholesky_threshold, ao_num*ao_num, cholesky_ao)
print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' print *, 'Rank: ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
! Remove mmap ! Remove mmap

2
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -18,7 +18,7 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2) integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa integer :: nO, nV, nOa, nVa
PROVIDE mo_two_e_integrals_in_map ! PROVIDE mo_two_e_integrals_in_map
det = psi_det(:,:,cc_ref) det = psi_det(:,:,cc_ref)
print*,'Reference determinant:' print*,'Reference determinant:'

2
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -274,7 +274,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo enddo
call wall_time(t01) call wall_time(t01)
if (t01-t00 > 1.0d0) then if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01 t00 = t01
!$OMP TASKWAIT !$OMP TASKWAIT

30
src/mo_two_e_ints/cholesky.irp.f
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@ -6,11 +6,41 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
integer :: k integer :: k
print *, 'AO->MO Transformation of Cholesky vectors'
!$OMP PARALLEL DO PRIVATE(k) !$OMP PARALLEL DO PRIVATE(k)
do k=1,cholesky_ao_num do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num) call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
print *, ''
END_PROVIDER
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Cholesky vectors in MO basis
END_DOC
integer :: i,j,k
double precision, allocatable :: buffer(:,:)
print *, 'AO->MO Transformation of Cholesky vectors .'
!$OMP PARALLEL PRIVATE(i,j,k,buffer)
allocate(buffer(mo_num,mo_num))
!$OMP DO SCHEDULE(static)
do k=1,cholesky_ao_num
call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
do j=1,mo_num
do i=1,mo_num
cholesky_mo_transp(k,i,j) = buffer(i,j)
enddo
enddo
enddo
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
print *, ''
END_PROVIDER END_PROVIDER

70
src/mo_two_e_ints/integrals_3_index.irp.f
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@ -4,24 +4,68 @@
BEGIN_DOC BEGIN_DOC
! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj) ! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
! !
! big_array_exchange_integrals(i,j,k) = <ij|jk> = (ij|kj) ! big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l,a
double precision :: get_two_e_integral double precision :: get_two_e_integral
double precision :: integral double precision :: integral
do k = 1, mo_num if (do_ao_cholesky) then
do i = 1, mo_num
do j = 1, mo_num double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
l = j allocate(buffer_jj(cholesky_ao_num,mo_num), buffer(mo_num,mo_num,mo_num))
integral = get_two_e_integral(i,j,k,l,mo_integrals_map) do j=1,mo_num
big_array_coulomb_integrals(j,i,k) = integral buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
l = j enddo
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
buffer_jj, cholesky_ao_num, 0.d0, &
buffer, mo_num*mo_num)
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
big_array_coulomb_integrals(j,i,k) = buffer(i,k,j)
enddo
enddo
enddo
deallocate(buffer_jj)
allocate(buffer_jj(mo_num,mo_num))
do j = 1, mo_num
call dgemm('T','N',mo_num,mo_num,cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, &
cholesky_mo_transp(1,1,j), cholesky_ao_num, 0.d0, &
buffer_jj, mo_num)
do k=1,mo_num
do i=1,mo_num
big_array_exchange_integrals(j,i,k) = buffer_jj(i,k)
enddo
enddo
enddo
deallocate(buffer_jj)
else
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo enddo
enddo
enddo endif
END_PROVIDER END_PROVIDER

27
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -1353,15 +1353,30 @@ END_PROVIDER
integer :: i,j integer :: i,j
double precision :: get_two_e_integral double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
mo_two_e_integrals_jj = 0.d0 if (do_ao_cholesky) then
mo_two_e_integrals_jj_exchange = 0.d0 do j=1,mo_num
do i=1,mo_num
!TODO: use dgemm
mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j))
mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i))
enddo
enddo
else
do j=1,mo_num
do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
enddo
enddo
endif
do j=1,mo_num do j=1,mo_num
do i=1,mo_num do i=1,mo_num
mo_two_e_integrals_jj(i,j) = get_two_e_integral(i,j,i,j,mo_integrals_map) mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
mo_two_e_integrals_jj_exchange(i,j) = get_two_e_integral(i,j,j,i,mo_integrals_map)
mo_two_e_integrals_jj_anti(i,j) = mo_two_e_integrals_jj(i,j) - mo_two_e_integrals_jj_exchange(i,j)
enddo enddo
enddo enddo

5
src/utils_cc/energy.irp.f
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@ -5,9 +5,8 @@ subroutine det_energy(det,energy)
integer(bit_kind), intent(in) :: det integer(bit_kind), intent(in) :: det
double precision, intent(out) :: energy double precision, intent(out) :: energy
double precision, external :: diag_H_mat_elem
call i_H_j(det,det,N_int,energy) energy = diag_H_mat_elem(det,N_int) + nuclear_repulsion
energy = energy + nuclear_repulsion
end end

71
src/utils_cc/mo_integrals_cc.irp.f
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@ -45,61 +45,64 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer, intent(in) :: list1(n1),list2(n2),list3(n3),list4(n4) integer, intent(in) :: list1(n1),list2(n2),list3(n3),list4(n4)
double precision, intent(out) :: v(n1,n2,n3,n4) double precision, intent(out) :: v(n1,n2,n3,n4)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4 integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) & !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4)& !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(3) allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO
do i4 = 1, n4 do i4 = 1, n4
do i3 = 1, n3 idx4 = list4(i4)
do i2 = 1, n2 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,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, n2
idx2 = list2(i2)
do i3 = 1, n3
idx3 = list3(i3)
do i1 = 1, n1 do i1 = 1, n1
idx4 = list4(i4)
idx3 = list3(i3)
idx2 = list2(i2)
idx1 = list1(i1) idx1 = list1(i1)
v(i1,i2,i3,i4) = get_two_e_integral(idx1,idx2,idx3,idx4,mo_integrals_map) v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL !$OMP END PARALLEL
end end
! full ! full
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)] BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none implicit none
integer :: i1,i2,i3,i4,k
integer :: i,j,k,l double precision, allocatable :: buffer(:,:,:)
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) & !$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i,j,k,l) & !$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
allocate(buffer(mo_num,mo_num,mo_num))
!$OMP DO collapse(3) !$OMP DO
do l = 1, mo_num do i4 = 1, mo_num
do k = 1, mo_num call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
do j = 1, mo_num cholesky_mo_transp, cholesky_ao_num, &
do i = 1, mo_num cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
cc_space_v(i,j,k,l) = get_two_e_integral(i,j,k,l,mo_integrals_map) do i2 = 1, mo_num
do i3 = 1, mo_num
do i1 = 1, mo_num
cc_space_v(i1,i2,i3,i4) = buffer(i1,i3,i2)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL !$OMP END PARALLEL
END_PROVIDER END_PROVIDER
@ -638,6 +641,7 @@ subroutine gen_f_spin(det, n1,n2, n1_S,n2_S, list1,list2, dim1,dim2, f)
integer :: i,j, idx_i,idx_j,i_shift,j_shift integer :: i,j, idx_i,idx_j,i_shift,j_shift
integer :: tmp_i,tmp_j integer :: tmp_i,tmp_j
integer :: si,sj,s integer :: si,sj,s
PROVIDE big_array_exchange_integrals big_array_coulomb_integrals
allocate(tmp_F(mo_num,mo_num)) allocate(tmp_F(mo_num,mo_num))
@ -702,8 +706,10 @@ subroutine get_fock_matrix_spin(det,s,f)
s2 = 1 s2 = 1
endif endif
PROVIDE big_array_coulomb_integrals big_array_exchange_integrals
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals) & !$OMP SHARED(f,mo_num,s1,s2,N_int,det,mo_one_e_integrals,big_array_coulomb_integrals,big_array_exchange_integrals) &
!$OMP PRIVATE(p,q,ok,i,res)& !$OMP PRIVATE(p,q,ok,i,res)&
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO collapse(1) !$OMP DO collapse(1)
@ -713,13 +719,14 @@ subroutine get_fock_matrix_spin(det,s,f)
do i = 1, mo_num do i = 1, mo_num
call apply_hole(det, s1, i, res, ok, N_int) call apply_hole(det, s1, i, res, ok, N_int)
if (ok) then if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q) ! f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) - mo_two_e_integral(p,i,i,q)
f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q) - big_array_exchange_integrals(i,p,q)
endif endif
enddo enddo
do i = 1, mo_num do i = 1, mo_num
call apply_hole(det, s2, i, res, ok, N_int) call apply_hole(det, s2, i, res, ok, N_int)
if (ok) then if (ok) then
f(p,q) = f(p,q) + mo_two_e_integral(p,i,q,i) f(p,q) = f(p,q) + big_array_coulomb_integrals(i,p,q)
endif endif
enddo enddo
enddo enddo