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fixed uninitialized variable in cholesky'

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This commit is contained in:
Anthony Scemama 2024-05-31 20:07:29 +02:00
parent ed8cfdc599
commit b773a361b2
1 changed files with 31 additions and 7 deletions
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38
src/ao_two_e_ints/cholesky.irp.f
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@ -22,6 +22,9 @@ END_PROVIDER
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
!
! Last dimension of cholesky_ao is cholesky_ao_num
!
! https://mogp-emulator.readthedocs.io/en/latest/methods/proc/ProcPivotedCholesky.html
! https://doi.org/10.1016/j.apnum.2011.10.001 : Page 4, Algorithm 1
END_DOC
integer :: rank, ndim
@ -86,20 +89,25 @@ END_PROVIDER
call print_memory_usage()
allocate(L(ndim,1))
!print *, 'allocate : (L(ndim,1))', memory_of_double(ndim)
print *, ''
print *, 'Cholesky decomposition of AO integrals'
print *, '======================================'
print *, ''
print *, '============ ============='
print *, ' Rank Threshold'
print *, '============ ============='
print *, '============ ============ ============='
print *, ' Rank Block size Threshold'
print *, '============ ============ ============='
rank = 0
allocate( D(ndim), Lset(ndim), Dset(ndim) )
allocate( addr(3,ndim) )
!print *, 'allocate : (D(ndim))', memory_of_int(ndim)
!print *, 'allocate : (Lset(ndim))', memory_of_int(ndim)
!print *, 'allocate : (Dset(ndim))', memory_of_int(ndim)
!print *, 'allocate : (3,addr(ndim))', memory_of_int(3*ndim)
! 1.
k=0
@ -151,9 +159,10 @@ END_PROVIDER
! a.
i = i+1
s = 0.01d0
! Inrease s until the arrays fit in memory
s = 0.01d0
block_size = max(N,24)
do while (.True.)
! b.
@ -168,6 +177,7 @@ END_PROVIDER
endif
enddo
call total_memory(mem)
mem = mem &
+ np*memory_of_double(nq) &! Delta(np,nq)
@ -176,23 +186,28 @@ END_PROVIDER
if (mem > qp_max_mem) then
s = s*2.d0
block_size = block_size / 2
else
exit
endif
if ((s > 1.d0).or.(nq == 0)) then
call print_memory_usage()
print *, 'Not enough memory. Reduce cholesky threshold'
print *, 'Required peak memory: ', mem, 'Gb'
call total_memory(mem)
print *, 'Already used memory: ', mem, 'Gb'
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
block_size = max(N,24)
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
!print *, 'allocate : L(ndim,rank+nq)', memory_of_double(ndim*(rank+nq))
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
@ -210,6 +225,8 @@ END_PROVIDER
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
!print *, 'allocate : Delta(np,nq)', memory_of_double(np*nq)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Delta(np,nq))'
@ -217,6 +234,8 @@ END_PROVIDER
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double(np*block_size)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
@ -224,6 +243,8 @@ END_PROVIDER
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double(nq*block_size)
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
@ -232,6 +253,7 @@ END_PROVIDER
allocate(computed(nq))
!print *, 'allocate : computed(nq)', memory_of_int(nq)
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
@ -353,7 +375,7 @@ END_PROVIDER
enddo
print '(I10, 4X, ES12.3)', rank, Qmax
print '(I10, 4X, I10, 4X, ES12.3)', rank, block_size, Qmax
deallocate(computed)
deallocate(Delta)
@ -380,6 +402,8 @@ END_PROVIDER
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', ao_num*ao_num*(rank*1_8) * 8_8 / 1024_8**3
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': Allocation failed'