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Author | SHA1 | Date | |
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3c9728be99 | ||
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57eabff675 |
@ -19,14 +19,15 @@ END_PROVIDER
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BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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BEGIN_DOC
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BEGIN_DOC
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! the second-order density matrix in the basis of the starting MOs
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! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
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! matrices are state averaged
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! The values are state averaged
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!
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!
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! we use the spin-free generators of mono-excitations
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! We use the spin-free generators of mono-excitations
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! E_pq destroys q and creates p
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! E_pq destroys q and creates p
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! D_pq = <0|E_pq|0> = D_qp
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! D_pq = <0|E_pq|0> = D_qp
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! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
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! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
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!
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!
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! P0tuvx(p,q,r,s) = chemist notation : 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
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END_DOC
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END_DOC
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implicit none
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implicit none
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integer :: t,u,v,x
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integer :: t,u,v,x
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@ -42,7 +43,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
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integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
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if (bavard) then
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if (bavard) then
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write(6,*) ' providing density matrix P0'
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write(6,*) ' providing the 2 body RDM on the active part'
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endif
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endif
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P0tuvx= 0.d0
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P0tuvx= 0.d0
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@ -55,11 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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uu = list_act(u)
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uu = list_act(u)
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do t = 1, n_act_orb
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do t = 1, n_act_orb
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tt = list_act(t)
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tt = list_act(t)
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P0tuvx(t,u,v,x) = &
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P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
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state_average_weight(istate) * &
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( two_rdm_alpha_beta_mo (tt,uu,vv,xx,istate) + &
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two_rdm_alpha_alpha_mo(tt,uu,vv,xx,istate) + &
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two_rdm_beta_beta_mo (tt,uu,vv,xx,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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enddo
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@ -1,5 +1,10 @@
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program print_2rdm
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program print_2rdm
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implicit none
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implicit none
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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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read_wf = .True.
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read_wf = .True.
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touch read_wf
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touch read_wf
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call routine
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call routine
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@ -23,18 +28,9 @@ subroutine routine
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i = list_act(ii)
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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!if(dabs(act_two_rdm_spin_trace_mo(ii,jj,kk,ll)).gt.thr)then
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!print*,'',ii,jj,kk,ll,act_two_rdm_spin_trace_mo(ii,jj,kk,ll)*integral
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!print*,'accu',accu(1)
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!endif
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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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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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print*,'accu = ',accu(1)
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print*,'psi_energy_two_e = ',psi_energy_two_e
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!double precision :: hij
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!call i_H_j_double_alpha_beta(psi_det(1,1,1),psi_det(1,1,2),N_int,hij)
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!print*,'hij * 2',hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
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!print*,'psi diag = ',psi_energy_two_e - hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
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end
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end
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@ -3,6 +3,6 @@ two_body_rdm
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============
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============
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Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
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Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
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maps, with pysicists notation, consistent with the two-electron integrals in the
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arrays, with pysicists notation, consistent with the two-electron integrals in the
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MO basis.
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MO basis.
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@ -1,9 +1,9 @@
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subroutine two_rdm_dm_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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subroutine two_rdm_ab_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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! Computes the alpha/beta part of the two-body density matrix IN CHEMIST NOTATIONS
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!
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!
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! Assumes that the determinants are in psi_det
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! Assumes that the determinants are in psi_det
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!
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!
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@ -27,7 +27,7 @@
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size(u_t, 1), &
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size(u_t, 1), &
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N_det, N_st)
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N_det, N_st)
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call two_rdm_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
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call two_rdm_ab_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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deallocate(u_t)
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do k=1,N_st
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do k=1,N_st
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@ -37,11 +37,11 @@
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end
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end
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subroutine two_rdm_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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subroutine two_rdm_ab_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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! Computes the alpha/beta part of the two-body density matrix
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!
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!
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! Default should be 1,N_det,0,1
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! Default should be 1,N_det,0,1
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END_DOC
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END_DOC
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@ -55,20 +55,20 @@
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select case (N_int)
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select case (N_int)
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case (1)
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case (1)
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call two_rdm_dm_nstates_openmp_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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call two_rdm_ab_nstates_openmp_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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case (2)
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call two_rdm_dm_nstates_openmp_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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call two_rdm_ab_nstates_openmp_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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case (3)
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call two_rdm_dm_nstates_openmp_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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call two_rdm_ab_nstates_openmp_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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case (4)
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call two_rdm_dm_nstates_openmp_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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call two_rdm_ab_nstates_openmp_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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case default
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call two_rdm_dm_nstates_openmp_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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call two_rdm_ab_nstates_openmp_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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end select
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end select
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end
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end
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BEGIN_TEMPLATE
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BEGIN_TEMPLATE
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subroutine two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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subroutine two_rdm_ab_nstates_openmp_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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@ -2,7 +2,7 @@ subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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! Computes the alpha/alpha, beta/beta and alpha/beta part of the two-body density matrix IN CHEMIST NOTATIONS
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!
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!
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! Assumes that the determinants are in psi_det
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! Assumes that the determinants are in psi_det
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!
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!
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@ -4,6 +4,10 @@
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BEGIN_PROVIDER [double precision, act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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BEGIN_PROVIDER [double precision, act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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implicit none
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implicit none
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double precision, allocatable :: state_weights(:)
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
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! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
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END_DOC
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allocate(state_weights(N_states))
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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integer :: ispin
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@ -17,6 +21,10 @@
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BEGIN_PROVIDER [double precision, act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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BEGIN_PROVIDER [double precision, act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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implicit none
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implicit none
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double precision, allocatable :: state_weights(:)
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
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! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
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END_DOC
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allocate(state_weights(N_states))
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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integer :: ispin
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@ -30,6 +38,10 @@
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BEGIN_PROVIDER [double precision, act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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BEGIN_PROVIDER [double precision, act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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implicit none
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implicit none
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double precision, allocatable :: state_weights(:)
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
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! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
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END_DOC
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allocate(state_weights(N_states))
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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integer :: ispin
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@ -48,6 +60,14 @@
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BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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implicit none
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implicit none
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BEGIN_DOC
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! act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
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! The active part of the two-electron energy can be computed as:
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!
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! \sum_{i,j,k,l = 1, n_act_orb} act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
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!
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! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
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END_DOC
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double precision, allocatable :: state_weights(:)
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double precision, allocatable :: state_weights(:)
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allocate(state_weights(N_states))
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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state_weights = 1.d0/dble(N_states)
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@ -3,7 +3,7 @@
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subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
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subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
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use bitmasks
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BEGIN_DOC
|
BEGIN_DOC
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! routine that update the DIAGONAL PART of the alpha/beta two body rdm
|
! routine that update the DIAGONAL PART of the alpha/beta two body rdm IN CHEMIST NOTATIONS
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END_DOC
|
END_DOC
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implicit none
|
implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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integer, intent(in) :: dim1,dim2,dim3,dim4
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@ -31,7 +31,7 @@
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subroutine diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
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subroutine diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
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use bitmasks
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use bitmasks
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BEGIN_DOC
|
BEGIN_DOC
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! routine that update the DIAGONAL PART of ALL THREE two body rdm
|
! routine that update the DIAGONAL PART of ALL THREE two body rdm IN CHEMIST NOTATIONS
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END_DOC
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END_DOC
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implicit none
|
implicit none
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integer, intent(in) :: dim1,dim2,dim3,dim4
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integer, intent(in) :: dim1,dim2,dim3,dim4
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@ -77,7 +77,7 @@
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subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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use bitmasks
|
use bitmasks
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||||||
BEGIN_DOC
|
BEGIN_DOC
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||||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
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END_DOC
|
END_DOC
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||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
integer, intent(in) :: dim1,dim2,dim3,dim4
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@ -101,7 +101,7 @@
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subroutine off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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subroutine off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
|
||||||
END_DOC
|
END_DOC
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||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||||
@ -140,7 +140,7 @@
|
|||||||
|
|
||||||
subroutine off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
subroutine off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
|
||||||
END_DOC
|
END_DOC
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -177,7 +177,7 @@
|
|||||||
subroutine off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
subroutine off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS IN CHEMIST NOTATIONS
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||||
@ -214,7 +214,7 @@
|
|||||||
subroutine off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
subroutine off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS IN CHEMIST NOTATIONS
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||||
|
@ -28,7 +28,20 @@
|
|||||||
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the DIAGONAL PART of ALL THREE two body rdm
|
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: dim1,ispin
|
||||||
@ -154,7 +167,24 @@
|
|||||||
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 3 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: dim1,ispin
|
||||||
@ -219,7 +249,24 @@
|
|||||||
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 3 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: dim1,ispin
|
||||||
@ -320,7 +367,24 @@
|
|||||||
|
|
||||||
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 1 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -383,7 +447,24 @@
|
|||||||
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 2 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: dim1,ispin
|
||||||
@ -449,7 +530,24 @@
|
|||||||
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 1 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: dim1,ispin
|
||||||
@ -505,7 +603,24 @@
|
|||||||
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 2 or 4 will do something
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user