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Block cholesky
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This commit is contained in:
Anthony Scemama 2023-07-04 10:46:05 +02:00
parent faf43331ed
commit 9b0c270662
2 changed files with 36 additions and 14 deletions
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46
src/ao_two_e_ints/cholesky.irp.f
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@ -22,7 +22,8 @@ END_PROVIDER
! Number of Cholesky vectors in AO basis ! Number of Cholesky vectors in AO basis
END_DOC END_DOC
cholesky_ao_num_guess = ao_num*ao_num !sum(mini_basis_size(int(nucl_charge(:)))) cholesky_ao_num_guess = ao_num*ao_num
cholesky_ao_num_guess = 2* ao_num * sum(mini_basis_size(int(nucl_charge(:))))
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ] BEGIN_PROVIDER [ integer, cholesky_ao_num ]
@ -84,6 +85,8 @@ subroutine direct_cholesky(L, ndim, rank, tau)
double precision, external :: get_ao_two_e_integral double precision, external :: get_ao_two_e_integral
logical, external :: ao_two_e_integral_zero logical, external :: ao_two_e_integral_zero
integer :: block_size, iblock
print *, 'Entering Cholesky' print *, 'Entering Cholesky'
rank = 0 rank = 0
@ -152,7 +155,10 @@ subroutine direct_cholesky(L, ndim, rank, tau)
enddo enddo
! d., e. ! d., e.
allocate(Delta(np,nq), Ltmp_p(max(np,1),max(N,1)), Ltmp_q(max(nq,1),max(N,1))) block_size = max(N,32)
allocate(Delta(np,nq), &
Ltmp_p(max(np,1),block_size), &
Ltmp_q(max(nq,1),block_size) )
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q) !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q)
@ -215,12 +221,19 @@ subroutine direct_cholesky(L, ndim, rank, tau)
! g. ! g.
iblock = 0
do j=1,nq do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
! i. ! i.
rank = N+j rank = N+j
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
endif
! ii. ! ii.
do dj=1,nq do dj=1,nq
qj = Dset(dj) qj = Dset(dj)
@ -231,33 +244,40 @@ subroutine direct_cholesky(L, ndim, rank, tau)
L(:, rank) = 0.d0 L(:, rank) = 0.d0
iblock = iblock+1
do p=1,np
Ltmp_p(p,iblock) = Delta(p,dj)
enddo
call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0, &
Ltmp_p(1,iblock), 1)
! iii. ! iii.
f = 1.d0/dsqrt(Qmax) f = 1.d0/dsqrt(Qmax)
!$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared) !$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared)
!$OMP DO !$OMP DO
do p=1,np do p=1,np
Ltmp_p(p,1) = Delta(p,dj) * f Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f
L(Lset(p), rank) = Ltmp_p(p,1) L(Lset(p), rank) = Ltmp_p(p,iblock)
D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,1) * Ltmp_p(p,1) D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO !$OMP DO
do q=1,nq do q=1,nq
Ltmp_q(q,1) = L(Dset(q), rank) Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo enddo
!$OMP END DO !$OMP END DO
! iv. ! iv.
!$OMP DO SCHEDULE(static) ! !$OMP DO SCHEDULE(static)
do m=1, nq ! do m=1, nq
do k=1, np ! do k=1, np
Delta(k,m) = Delta(k,m) - Ltmp_p(k,1) * Ltmp_q(m,1) ! Delta(k,m) = Delta(k,m) - Ltmp_p(k,iblock) * Ltmp_q(m,iblock)
enddo ! enddo
enddo ! enddo
!$OMP END DO ! !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL

4
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -94,6 +94,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
enddo enddo
!$OMP END DO nowait !$OMP END DO nowait
!$OMP BARRIER
!$OMP END PARALLEL !$OMP END PARALLEL
double precision, external :: ccsd_t_task_aba double precision, external :: ccsd_t_task_aba
@ -280,9 +281,10 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
call wall_time(t01) call wall_time(t01)
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
t00 = t01
!$OMP TASKWAIT !$OMP TASKWAIT
call wall_time(t01)
t00 = t01
double precision :: ET, ET2 double precision :: ET, ET2
double precision :: energy_stoch, energy_det double precision :: energy_stoch, energy_det