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added test for energy

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eginer 2019-06-28 16:51:16 +02:00
parent c90c49b56c
commit de7e1f7095
1 changed files with 21 additions and 0 deletions
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src/casscf/get_energy.irp.f Normal file
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program print_2rdm
implicit none
read_wf = .True.
touch read_wf
integer :: i,j,k,l
double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
thr = 1.d-10
accu = 0.d0
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += act_two_rdm_spin_trace_mo(i,j,k,l) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
end