mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
added the RDMS
This commit is contained in:
parent
2ef517488c
commit
9bb66d5b3a
@ -1,3 +1,4 @@
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cipsi
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selectors_full
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generators_cas
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two_body_rdm
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30
src/casscf/test_two_rdm.irp.f
Normal file
30
src/casscf/test_two_rdm.irp.f
Normal file
@ -0,0 +1,30 @@
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program print_two_rdm
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implicit none
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integer :: i,j,k,l
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read_wf = .True.
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TOUCH read_wf
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double precision, parameter :: thr = 1.d-15
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double precision :: accu,twodm
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accu = 0.d0
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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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twodm = coussin_peter_two_rdm_mo(i,j,k,l,1)
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if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
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print*,''
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print*,'sum'
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write(*,'(3X,4(I2,X),3(F16.13,X))'), i, j, k, l, twodm,P0tuvx(i,j,k,l),dabs(twodm - P0tuvx(i,j,k,l))
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print*,''
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endif
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accu += dabs(twodm - P0tuvx(i,j,k,l))
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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
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print*,'<accu> ',accu / dble(mo_num**4)
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end
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609
src/determinants/two_e_density_matrix.irp.pouet
Normal file
609
src/determinants/two_e_density_matrix.irp.pouet
Normal file
@ -0,0 +1,609 @@
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BEGIN_PROVIDER [double precision, two_bod_alpha_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_bod_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_bod_alpha_beta_mo = 0.d0
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print*,'providing two_bod_alpha_beta ...'
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call wall_time(cpu_0)
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call two_body_dm_nstates_openmp(two_bod_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_bod_alpha_beta provided in',dabs(cpu_1-cpu_0)
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integer :: ii,jj,i,j,k,l
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if(no_core_density .EQ. "no_core_dm")then
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print*,'USING THE VALENCE ONLY TWO BODY DENSITY'
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do ii = 1, n_core_orb ! 1
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i = list_core(ii)
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do j = 1, mo_num ! 2
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do k = 1, mo_num ! 1
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do l = 1, mo_num ! 2
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! 2 2 1 1
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two_bod_alpha_beta_mo(l,j,k,i,:) = 0.d0
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two_bod_alpha_beta_mo(j,l,k,i,:) = 0.d0
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two_bod_alpha_beta_mo(l,j,i,k,:) = 0.d0
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two_bod_alpha_beta_mo(j,l,i,k,:) = 0.d0
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two_bod_alpha_beta_mo(k,i,l,j,:) = 0.d0
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two_bod_alpha_beta_mo(k,i,j,l,:) = 0.d0
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two_bod_alpha_beta_mo(i,k,l,j,:) = 0.d0
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two_bod_alpha_beta_mo(i,k,j,l,:) = 0.d0
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enddo
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enddo
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, two_bod_alpha_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_bod_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_bod_alpha_beta_mo_physicist = 0.d0
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print*,'providing two_bod_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_bod_alpha_beta_mo_physicist(l,k,i,j,istate) = two_bod_alpha_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_bod_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
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END_PROVIDER
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subroutine two_body_dm_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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use bitmasks
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implicit none
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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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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: u_0(sze,N_st)
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integer :: k
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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call two_body_dm_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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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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end
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subroutine two_body_dm_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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implicit none
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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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!
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! Default should be 1,N_det,0,1
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(in) :: u_t(N_st,N_det)
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PROVIDE N_int
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select case (N_int)
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case (1)
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call two_body_dm_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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call two_body_dm_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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call two_body_dm_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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call two_body_dm_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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call two_body_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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end select
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end
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BEGIN_TEMPLATE
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subroutine two_body_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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use bitmasks
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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) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(in) :: u_t(N_st,N_det)
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double precision :: hij, sij
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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integer :: istate
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integer :: krow, kcol, krow_b, kcol_b
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integer :: lrow, lcol
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integer :: mrow, mcol
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integer(bit_kind) :: spindet($N_int)
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integer(bit_kind) :: tmp_det($N_int,2)
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integer(bit_kind) :: tmp_det2($N_int,2)
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integer(bit_kind) :: tmp_det3($N_int,2)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_doubles
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integer, allocatable :: doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
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integer*8 :: k8
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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do i=1,maxab
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idx0(i) = i
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enddo
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($N_int,maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab))
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kcol_prev=-1
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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endif
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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!!!!!!!!!!!!!!!!!! ALPHA BETA
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_double_to_two_body_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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enddo
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enddo
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enddo
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do k_a=istart+ishift,iend,istep
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! Single and double alpha excitations
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! ===================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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! Initial determinant is at k_b in beta-major representation
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! ----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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spindet(1:$N_int) = tmp_det(1:$N_int,1)
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! Loop inside the beta column to gather all the connected alphas
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lcol = psi_bilinear_matrix_columns(k_a)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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do i=1,N_det_alpha_unique
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if (l_a > N_det) exit
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lcol = psi_bilinear_matrix_columns(l_a)
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if (lcol /= kcol) exit
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
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idx(i) = l_a
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l_a = l_a+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles_$N_int( &
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buffer, idx, spindet, i, &
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singles_a, doubles, n_singles_a, n_doubles )
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! Compute Hij for all alpha singles
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! ----------------------------------
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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do i=1,n_singles_a
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l_a = singles_a(i)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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!!!! MONO SPIN
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_single_to_two_body_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
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enddo
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!! Compute Hij for all alpha doubles
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!! ----------------------------------
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!
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!do i=1,n_doubles
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! l_a = doubles(i)
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! ASSERT (l_a <= N_det)
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! lrow = psi_bilinear_matrix_rows(l_a)
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! ASSERT (lrow <= N_det_alpha_unique)
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! call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
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! do l=1,N_st
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! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
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! ! same spin => sij = 0
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! enddo
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!enddo
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! Single and double beta excitations
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! ==================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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kcol = psi_bilinear_matrix_columns(k_a)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_single_to_two_body_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
ASSERT (l_a <= N_det)
|
||||
enddo
|
||||
!
|
||||
!! Compute Hij for all beta doubles
|
||||
!! ----------------------------------
|
||||
!
|
||||
!do i=1,n_doubles
|
||||
! l_b = doubles(i)
|
||||
! ASSERT (l_b <= N_det)
|
||||
|
||||
! lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
! ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
! call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
! l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
! ASSERT (l_a <= N_det)
|
||||
|
||||
! do l=1,N_st
|
||||
! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
! ! same spin => sij = 0
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call diagonal_contrib_to_two_body_ab_dm(tmp_det,c_1,big_array,dim1,dim2,dim3,dim4)
|
||||
|
||||
end do
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
subroutine diagonal_contrib_to_two_body_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate
|
||||
double precision :: c_1_bis
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
do istate = 1, N_states
|
||||
c_1_bis = c_1(istate) * c_1(istate)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array(h1,h1,h2,h2,istate) += c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine diagonal_contrib_to_all_two_body_dm(det_1,c_1,big_array_ab,big_array_aa,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate
|
||||
double precision :: c_1_bis
|
||||
BEGIN_DOC
|
||||
! no factor 1/2 have to be taken into account as the permutations are already taken into account
|
||||
END_DOC
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
do istate = 1, N_states
|
||||
c_1_bis = c_1(istate) * c_1(istate)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array_ab(h1,h1,h2,h2,istate) += c_1_bis
|
||||
enddo
|
||||
do j = 1, n_occ_ab(1)
|
||||
h2 = occ(j,1)
|
||||
big_array_aa(h1,h2,h1,h2,istate) -= c_1_bis
|
||||
big_array_aa(h1,h1,h2,h2,istate) += c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(2)
|
||||
h1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array_bb(h1,h1,h2,h2,istate) += c_1_bis
|
||||
big_array_bb(h1,h2,h1,h2,istate) -= c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine off_diagonal_double_to_two_body_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call get_double_excitation(det_1,det_2,exc,phase,N_int)
|
||||
h1 = exc(1,1,1)
|
||||
h2 = exc(1,1,2)
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate)
|
||||
! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate)
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine off_diagonal_single_to_two_body_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate,p1
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
p1 = exc(1,2,1)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
1
src/two_body_rdm/NEED
Normal file
1
src/two_body_rdm/NEED
Normal file
@ -0,0 +1 @@
|
||||
davidson_undressed
|
6
src/two_body_rdm/README.rst
Normal file
6
src/two_body_rdm/README.rst
Normal file
@ -0,0 +1,6 @@
|
||||
============
|
||||
two_body_rdm
|
||||
============
|
||||
|
||||
Contains the two rdms (aa,bb,ab) stored as plain arrays
|
||||
|
402
src/two_body_rdm/ab_only_routines.irp.f
Normal file
402
src/two_body_rdm/ab_only_routines.irp.f
Normal file
@ -0,0 +1,402 @@
|
||||
|
||||
subroutine two_rdm_dm_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: u_0(sze,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call two_rdm_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine two_rdm_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call two_rdm_dm_nstates_openmp_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call two_rdm_dm_nstates_openmp_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call two_rdm_dm_nstates_openmp_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call two_rdm_dm_nstates_openmp_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call two_rdm_dm_nstates_openmp_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
|
||||
double precision :: hij, sij
|
||||
integer :: i,j,k,l
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
|
||||
integer*8 :: k8
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
!!!!!!!!!!!!!!!!!! ALPHA BETA
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha excitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
!!!! MONO SPIN
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
!! Compute Hij for all alpha doubles
|
||||
!! ----------------------------------
|
||||
!
|
||||
!do i=1,n_doubles
|
||||
! l_a = doubles(i)
|
||||
! ASSERT (l_a <= N_det)
|
||||
|
||||
! lrow = psi_bilinear_matrix_rows(l_a)
|
||||
! ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
! call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
! do l=1,N_st
|
||||
! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
! ! same spin => sij = 0
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
ASSERT (l_a <= N_det)
|
||||
enddo
|
||||
!
|
||||
!! Compute Hij for all beta doubles
|
||||
!! ----------------------------------
|
||||
!
|
||||
!do i=1,n_doubles
|
||||
! l_b = doubles(i)
|
||||
! ASSERT (l_b <= N_det)
|
||||
|
||||
! lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
! ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
! call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
! l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
! ASSERT (l_a <= N_det)
|
||||
|
||||
! do l=1,N_st
|
||||
! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
|
||||
! ! same spin => sij = 0
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call diagonal_contrib_to_two_rdm_ab_dm(tmp_det,c_1,big_array,dim1,dim2,dim3,dim4)
|
||||
|
||||
end do
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
443
src/two_body_rdm/all_2rdm_routines.irp.f
Normal file
443
src/two_body_rdm/all_2rdm_routines.irp.f
Normal file
@ -0,0 +1,443 @@
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: u_0(sze,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes two-rdm
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
|
||||
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||
! !$OMP psi_bilinear_matrix_columns, &
|
||||
! !$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
||||
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows, &
|
||||
! !$OMP psi_bilinear_matrix_transp_columns, &
|
||||
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
! !$OMP psi_bilinear_matrix_columns_loc, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||
! !$OMP ishift, idx0, u_t, maxab) &
|
||||
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
! !$OMP lcol, lrow, l_a, l_b, &
|
||||
! !$OMP buffer, doubles, n_doubles, &
|
||||
! !$OMP tmp_det2, idx, l, kcol_prev, &
|
||||
! !$OMP singles_a, n_singles_a, singles_b, &
|
||||
! !$OMP n_singles_b, k8)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
!!$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
!call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
! !$OMP END DO
|
||||
|
||||
! !$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha exitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the beta /beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
|
||||
end do
|
||||
!!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
!!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
269
src/two_body_rdm/routines_compute_2rdm.irp.f
Normal file
269
src/two_body_rdm/routines_compute_2rdm.irp.f
Normal file
@ -0,0 +1,269 @@
|
||||
|
||||
|
||||
subroutine diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of the alpha/beta two body rdm
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate
|
||||
double precision :: c_1_bis
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
do istate = 1, N_states
|
||||
c_1_bis = c_1(istate) * c_1(istate)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array(h1,h1,h2,h2,istate) += c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
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)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of ALL THREE two body rdm
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate
|
||||
double precision :: c_1_bis
|
||||
BEGIN_DOC
|
||||
! no factor 1/2 have to be taken into account as the permutations are already taken into account
|
||||
END_DOC
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
do istate = 1, N_states
|
||||
c_1_bis = c_1(istate) * c_1(istate)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array_ab(h1,h1,h2,h2,istate) += c_1_bis
|
||||
enddo
|
||||
do j = 1, n_occ_ab(1)
|
||||
h2 = occ(j,1)
|
||||
big_array_aa(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
|
||||
big_array_aa(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(2)
|
||||
h1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array_bb(h1,h1,h2,h2,istate) += 0.5d0 * c_1_bis
|
||||
big_array_bb(h1,h2,h2,h1,istate) -= 0.5d0 * c_1_bis
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call get_double_excitation(det_1,det_2,exc,phase,N_int)
|
||||
h1 = exc(1,1,1)
|
||||
h2 = exc(1,1,2)
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate)
|
||||
! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate)
|
||||
enddo
|
||||
end
|
||||
|
||||
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
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate,p1
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
p1 = exc(1,2,1)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
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
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate,p1
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
p1 = exc(1,2,1)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
|
||||
big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
return
|
||||
endif
|
||||
end
|
||||
|
||||
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
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: i,j,h1,h2,istate,p1
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||
if (exc(0,1,1) == 1) then
|
||||
return
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
|
||||
big_array(h2,h2,h1,p1,istate) += 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
big_array(h2,p1,h1,h2,istate) -= 0.5d0 * c_1(istate) * c_2(istate) * phase
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
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
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2)
|
||||
double precision :: phase
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
h1 =exc(1,1)
|
||||
h2 =exc(2,1)
|
||||
p1 =exc(1,2)
|
||||
p2 =exc(2,2)
|
||||
!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
|
||||
do istate = 1, N_states
|
||||
big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
|
||||
big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
double precision, intent(in) :: c_1(N_states),c_2(N_states)
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2)
|
||||
double precision :: phase
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
h1 =exc(1,1)
|
||||
h2 =exc(2,1)
|
||||
p1 =exc(1,2)
|
||||
p2 =exc(2,2)
|
||||
!print*,'h1,p1,h2,p2',h1,p1,h2,p2,c_1(istate) * phase * c_2(istate)
|
||||
do istate = 1, N_states
|
||||
big_array(h1,p1,h2,p2,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
big_array(h1,p2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
|
||||
big_array(h2,p2,h1,p1,istate) += 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
big_array(h2,p1,h1,p2,istate) -= 0.5d0 * c_1(istate) * phase * c_2(istate)
|
||||
enddo
|
||||
end
|
||||
|
84
src/two_body_rdm/two_rdm.irp.f
Normal file
84
src/two_body_rdm/two_rdm.irp.f
Normal file
@ -0,0 +1,84 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
do l = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do i = 1, mo_num
|
||||
coussin_peter_two_rdm_mo(i,j,k,l,:) = 0.5d0 * (two_rdm_alpha_beta_mo(i,j,k,l,:) + two_rdm_alpha_beta_mo(i,j,k,l,:)) &
|
||||
+ two_rdm_alpha_alpha_mo(i,j,k,l,:) &
|
||||
+ two_rdm_beta_beta_mo(i,j,k,l,:)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
|
||||
! 1 1 2 2 = chemist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: dim1,dim2,dim3,dim4
|
||||
double precision :: cpu_0,cpu_1
|
||||
dim1 = mo_num
|
||||
dim2 = mo_num
|
||||
dim3 = mo_num
|
||||
dim4 = mo_num
|
||||
two_rdm_alpha_beta_mo = 0.d0
|
||||
two_rdm_alpha_alpha_mo= 0.d0
|
||||
two_rdm_beta_beta_mo = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta ...'
|
||||
call wall_time(cpu_0)
|
||||
call all_two_rdm_dm_nstates_openmp(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))
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! 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>
|
||||
! 1 2 1 2 = physicist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k,l,istate
|
||||
double precision :: cpu_0,cpu_1
|
||||
two_rdm_alpha_beta_mo_physicist = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta_mo_physicist ...'
|
||||
call wall_time(cpu_0)
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
! 1 2 1 2 1 1 2 2
|
||||
two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
|
||||
two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
|
||||
two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
|
Loading…
Reference in New Issue
Block a user