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63 lines
2.7 KiB
Fortran
63 lines
2.7 KiB
Fortran
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
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! 1 1 2 2 = chemist notations
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! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
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!
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END_DOC
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integer :: dim1,dim2,dim3,dim4
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double precision :: cpu_0,cpu_1
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dim1 = mo_num
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dim2 = mo_num
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dim3 = mo_num
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dim4 = mo_num
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two_rdm_alpha_beta_mo = 0.d0
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two_rdm_alpha_alpha_mo= 0.d0
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two_rdm_beta_beta_mo = 0.d0
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print*,'providing two_rdm_alpha_beta ...'
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call wall_time(cpu_0)
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call all_two_rdm_dm_nstates(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call wall_time(cpu_1)
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print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
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! 1 2 1 2 = physicist notations
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! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
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!
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END_DOC
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integer :: i,j,k,l,istate
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double precision :: cpu_0,cpu_1
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two_rdm_alpha_beta_mo_physicist = 0.d0
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print*,'providing two_rdm_alpha_beta_mo_physicist ...'
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call wall_time(cpu_0)
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do istate = 1, N_states
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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! 1 2 1 2 1 1 2 2
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two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
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two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
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two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
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enddo
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enddo
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enddo
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enddo
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enddo
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call wall_time(cpu_1)
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print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
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END_PROVIDER
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