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

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Emmanuel Giner 2020-04-23 11:13:16 +02:00
commit 4c3722f0e6
2 changed files with 2 additions and 0 deletions
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1
src/two_body_rdm/act_2_rdm.irp.f
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@ -25,6 +25,7 @@
print*,'Providing act_2_rdm_ab_mo ' print*,'Providing act_2_rdm_ab_mo '
ispin = 3 ispin = 3
act_2_rdm_ab_mo = 0.d0 act_2_rdm_ab_mo = 0.d0
provide mo_two_e_integrals_in_map
call wall_time(wall_1) call wall_time(wall_1)
if(read_two_body_rdm_ab)then if(read_two_body_rdm_ab)then
print*,'Reading act_2_rdm_ab_mo from disk ...' print*,'Reading act_2_rdm_ab_mo from disk ...'

1
src/two_rdm_routines/davidson_like_2rdm.irp.f
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@ -19,6 +19,7 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
integer :: k integer :: k
double precision, allocatable :: u_t(:,:) double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
PROVIDE mo_two_e_integrals_in_map
allocate(u_t(N_st,N_det)) allocate(u_t(N_st,N_det))
do k=1,N_st do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det) call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)