2019-06-28 16:51:16 +02:00
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program print_2rdm
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implicit none
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2019-06-29 17:29:32 +02:00
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BEGIN_DOC
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! get the active part of the bielectronic energy on a given wave function.
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!
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! useful to test the active part of the spin trace 2 rdms
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END_DOC
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2019-10-25 01:30:30 +02:00
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!no_vvvv_integrals = .True.
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2019-06-28 16:51:16 +02:00
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read_wf = .True.
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2019-10-25 01:30:30 +02:00
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!touch read_wf no_vvvv_integrals
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2019-10-22 18:56:26 +02:00
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!call routine
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2019-10-25 01:30:30 +02:00
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!call routine_bis
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call print_grad
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end
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subroutine print_grad
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implicit none
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2019-10-25 17:31:09 +02:00
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integer :: i
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do i = 1, nMonoEx
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if(dabs(gradvec2(i)).gt.1.d-5)then
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print*,''
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print*,i,gradvec2(i),excit(:,i)
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endif
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enddo
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2019-10-22 18:56:26 +02:00
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end
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2019-06-28 20:45:07 +02:00
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subroutine routine
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2019-06-28 16:51:16 +02:00
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integer :: i,j,k,l
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2019-06-28 20:45:07 +02:00
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integer :: ii,jj,kk,ll
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2019-06-28 16:51:16 +02:00
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double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
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thr = 1.d-10
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2019-06-28 20:45:07 +02:00
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2019-06-28 16:51:16 +02:00
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accu = 0.d0
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2019-06-28 20:45:07 +02:00
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do ll = 1, n_act_orb
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l = list_act(ll)
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do kk = 1, n_act_orb
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k = list_act(kk)
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do jj = 1, n_act_orb
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j = list_act(jj)
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do ii = 1, n_act_orb
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i = list_act(ii)
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2019-06-28 16:51:16 +02:00
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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2020-03-22 18:18:18 +01:00
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accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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2019-07-04 16:16:57 +02:00
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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2019-06-28 16:51:16 +02:00
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end
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