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

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This commit is contained in:
Anthony Scemama 2023-06-02 00:33:50 +02:00
commit 17222fe64b
3 changed files with 5 additions and 1 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2 Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a

3
src/cipsi/selection.irp.f
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@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
double precision, allocatable :: fock_diag_tmp(:,:) double precision, allocatable :: fock_diag_tmp(:,:)
if (csubset == 0) return
allocate(fock_diag_tmp(2,mo_num+1)) allocate(fock_diag_tmp(2,mo_num+1))
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
@ -177,6 +179,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
monoAdo = .true. monoAdo = .true.
monoBdo = .true. monoBdo = .true.
if (csubset == 0) return
do k=1,N_int do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))

1
src/mo_two_e_ints/cholesky.irp.f
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@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
integer :: k integer :: k
call set_multiple_levels_omp(.False.)
print *, 'AO->MO Transformation of Cholesky vectors' 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