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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit e0d0e02e9f5ece138d1520106954a881ab0b8db2
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Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
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@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
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double precision, allocatable :: fock_diag_tmp(:,:)
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if (csubset == 0) return
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allocate(fock_diag_tmp(2,mo_num+1))
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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@ -177,6 +179,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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monoAdo = .true.
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monoBdo = .true.
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if (csubset == 0) return
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
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integer :: k
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call set_multiple_levels_omp(.False.)
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print *, 'AO->MO Transformation of Cholesky vectors'
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,cholesky_ao_num
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