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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2022-12-02 13:56:50 +01:00
commit f274641c2a
5 changed files with 70 additions and 19 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 242151e03d1d6bf042387226431d82d35845686a
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

2
src/ao_one_e_ints/pseudopot.f90
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@ -1869,7 +1869,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
qk = dble(q)
two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1
if (s_q_k < 1.d-32) then
if (s_q_k < 1.d-20) then
s_q_k = 0.d0
exit
endif

18
src/ao_two_e_ints/map_integrals.irp.f
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@ -142,7 +142,7 @@ subroutine ao_idx2_sq(i,j,ij)
ij=i*i
endif
end
subroutine idx2_tri_int(i,j,ij)
implicit none
integer, intent(in) :: i,j
@ -152,7 +152,7 @@ subroutine idx2_tri_int(i,j,ij)
q = min(i,j)
ij = q+ishft(p*p-p,-1)
end
subroutine ao_idx2_tri_key(i,j,ij)
use map_module
implicit none
@ -163,8 +163,8 @@ subroutine ao_idx2_tri_key(i,j,ij)
q = min(i,j)
ij = q+ishft(p*p-p,-1)
end
subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
use map_module
implicit none
integer, intent(in) :: i,j,k,l
@ -176,7 +176,7 @@ subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
call ao_idx2_tri_key(ik,jl,i1)
end
subroutine ao_idx2_sq_rev(i,k,ik)
subroutine ao_idx2_sq_rev(i,k,ik)
BEGIN_DOC
! reverse square compound index
END_DOC
@ -399,7 +399,7 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
tmp_im = 0.d0
integral = dcmplx(tmp_re,tmp_im)
endif
ii = l-ao_integrals_cache_min
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
@ -474,7 +474,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All i are retrieved for j,k,l fixed.
! physicist convention : <ij|kl>
! physicist convention : <ij|kl>
END_DOC
implicit none
integer, intent(in) :: j,k,l, sze
@ -483,7 +483,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
integer :: i
integer(key_kind) :: hash
logical, external :: ao_one_e_integral_zero
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
if (ao_one_e_integral_zero(j,l)) then
out_val = 0.d0
@ -503,7 +503,7 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All i are retrieved for j,k,l fixed.
! physicist convention : <ij|kl>
! physicist convention : <ij|kl>
END_DOC
implicit none
integer, intent(in) :: j,k,l, sze

18
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -38,7 +38,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
print*, 'MO integrals provided'
return
else
PROVIDE ao_two_e_integrals_in_map
PROVIDE ao_two_e_integrals_in_map
endif
print *, ''
@ -53,7 +53,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
! call four_idx_novvvv
call four_idx_novvvv_old
else
if (32.d-9*dble(ao_num)**4 < dble(qp_max_mem)) then
if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
call four_idx_dgemm
else
call add_integrals_to_map(full_ijkl_bitmask_4)
@ -245,14 +245,14 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
size_buffer = min(ao_num*ao_num*ao_num,16000000)
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'
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
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'
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
@ -263,6 +263,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
thread_num = 0
!$ thread_num = omp_get_thread_num()
n_integrals = 0
wall_0 = wall_1
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
@ -273,8 +277,6 @@ subroutine add_integrals_to_map(mask_ijkl)
buffer_i(size_buffer), &
buffer_value(size_buffer) )
thread_num = 0
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
two_e_tmp_3 = 0.d0

49
src/utils/linear_algebra.irp.f
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@ -1985,3 +1985,52 @@ end subroutine diag_nonsym_right
! Taken from GammCor thanks to Michal Hapka :-)
subroutine pivoted_cholesky( A, rank, tol, ndim, U)
!
! A = U**T * U
!
! matrix A is destroyed inside this subroutine
! Cholesky vectors are stored in U
! dimension of U: U(1:rank, 1:n)
! U is allocated inside this subroutine
! rank is the number of Cholesky vectors depending on tol
!
integer :: ndim
integer, intent(inout) :: rank
double precision, dimension(ndim, ndim), intent(inout) :: A
double precision, dimension(ndim, rank), intent(out) :: U
double precision, intent(in) :: tol
integer, dimension(:), allocatable :: piv
double precision, dimension(:), allocatable :: work
character, parameter :: uplo = "U"
integer :: N, LDA
integer :: info
integer :: k, l, rank0
external :: dpstrf
rank0 = rank
N = size(A, dim=1)
LDA = N
allocate(piv(N))
allocate(work(2*N))
call dpstrf(uplo, N, A, LDA, piv, rank, tol, work, info)
if (rank > rank0) then
print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling'
stop
end if
do k = 1, N
A(k+1:, k) = 0.00D+0
end do
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
! to do the swapping in-place
U = 0.00D+0
do k = 1, N
l = piv(k)
U(l, :) = A(1:rank, k)
end do
end subroutine pivoted_cholesky