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https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
MRCC works
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102bbb0b4f
commit
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@ -1,32 +0,0 @@
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BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "integer" )
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T.set_name ( "N_det_max_fci" )
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T.set_doc ( "Max number of determinants in the wave function" )
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T.set_ezfio_dir ( "full_ci" )
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T.set_ezfio_name( "N_det_max_fci" )
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T.set_output ( "output_full_ci" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "do_pt2_end" )
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T.set_doc ( "If true, compute the PT2 at the end of the selection" )
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T.set_ezfio_name( "do_pt2_end" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "pt2_max" )
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T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
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is lower than pt2_max in absolute value""" )
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T.set_ezfio_name( "pt2_max" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "var_pt2_ratio" )
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T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio""" )
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T.set_ezfio_name( "var_pt2_ratio" )
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print T
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END_SHELL
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@ -1,14 +1,82 @@
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-4.142795384334731
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E(CAS+SD) = -3.93510180989509
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-0.726935163332
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++++----
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++++----
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0.685482292841
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+++-+---
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+++-+---
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0.0409791961003
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++-+-+--
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++-+-+--
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c2*c3/c1 = -0.038642391672
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-0.996413146877
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++++----
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++++----
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-0.0598366139154
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++-+-+--
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+++-+---
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-0.0598366139154
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+++-+---
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++-+-+--
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=======
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0.706616635698
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+++-+---
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+++-+---
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-0.692594178414
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++++----
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++++----
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-0.0915716740265
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++-+-+--
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+++-+---
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-0.0915716740265
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+++-+---
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++-+-+--
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0.0461418323107
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++-+-+--
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++-+-+--
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-0.0458957789452
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++--++--
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++--++--
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----
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0.713102867186
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++++----
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++++----
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-0.688067688244
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+++-+---
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+++-+---
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0.089262694488
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+++-+---
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++-+-+--
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0.089262694488
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++-+-+--
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+++-+---
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-0.0459510603899
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++-+-+--
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++-+-+--
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4.695183071437694E-002
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Determinant 64
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---------------------------------------------
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000000000000002E|000000000000002E
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|-+++-+----------------------------------------------------------|
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|-+++-+----------------------------------------------------------|
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CAS-SD: -4.14214374069306
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: -4.14230904320551
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E0 = -11.5634986758976
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@ -3,6 +3,8 @@ program mrcc
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read_wf = .True.
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TOUCH read_wf
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call run
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call run_mrcc
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! call run_mrcc_test
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end
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subroutine run
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@ -12,8 +14,7 @@ subroutine run
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print *, N_det_cas
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print *, N_det_sd
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! call update_generators
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integer :: i
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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@ -21,23 +22,54 @@ subroutine run
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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! print *, 'SD'
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! print *, '=='
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! do i=1,N_det_sd
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! print *, psi_sd_coefs(i,:)
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! call debug_det(psi_sd(1,1,i),N_int)
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! enddo
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!
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print *, 'SD'
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print *, '=='
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do i=1,N_det_sd
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print *, psi_sd_coefs(i,:)
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call debug_det(psi_sd(1,1,i),N_int)
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enddo
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print *, 'xxx', 'Energy CAS+SD', ci_energy
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end
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subroutine run_mrcc_test
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implicit none
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integer :: i,j
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double precision :: pt2
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pt2 = 0.d0
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do j=1,N_det
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do i=1,N_det
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pt2 += psi_coef(i,1)*psi_coef(j,1) * delta_ij(i,j,1)
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enddo
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enddo
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print *, ci_energy(1)
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print *, ci_energy(1)+pt2
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end
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subroutine run_mrcc
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implicit none
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integer :: i,j
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print *, 'MRCC'
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print *, '===='
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print *, ci_energy(:)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, ci_energy_dressed(:)
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! print *, 'max', maxval(delta_ij_sd)
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! print *, 'min', minval(delta_ij_sd)
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!
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! do i=1,N_det
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! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
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! enddo
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print *, ''
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print *, 'CAS+SD energy : ', ci_energy_dressed(:)
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print *, ''
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! call diagonalize_ci_dressed
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! call save_wavefunction_unsorted
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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do while (delta_E > 1.d-8)
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iteration += 1
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print *, '==========================='
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print *, 'MRCC Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed)
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call diagonalize_ci_dressed
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E_new = sum(ci_energy_dressed)
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delta_E = dabs(E_new - E_old)
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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enddo
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end
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@ -1,3 +1,120 @@
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subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,iproc)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet
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double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l,m
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logical :: is_in_wavefunction
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integer :: degree_alpha(psi_det_size)
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integer :: degree_I(psi_det_size)
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integer :: idx_I(0:psi_det_size)
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integer :: idx_alpha(0:psi_det_size)
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logical :: good
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref ,degree
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integer :: connected_to_ref
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
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double precision :: hIk, hIl, hla, dIk(N_states), dka(N_states), dIa(N_states)
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double precision :: haj, phase, phase2
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double precision :: f(N_states), ci_inv(N_states)
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integer :: exc(0:2,2,2)
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind):: tmp_det(Nint,2)
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integer :: iint, ipos
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! integer :: istate, i_sd, i_cas
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! |I>
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! |alpha>
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do i=1,N_tq
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call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree_alpha,Nint,N_det_sd,idx_alpha)
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! |I>
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do j=1,N_det_cas
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! Find triples and quadruple grand parents
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call get_excitation_degree(tq(1,1,i),psi_cas(1,1,j),degree,Nint)
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if (degree > 4) then
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cycle
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endif
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dIa(:) = 0.d0
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! <I| <> |alpha>
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do k=1,idx_alpha(0)
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call get_excitation_degree(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(k)),degree,Nint)
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if (degree > 2) then
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cycle
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endif
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! <I| k |alpha>
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! <I|H|k>
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call i_h_j(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(k)),Nint,hIk)
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dIk(:) = hIk * lambda_mrcc(idx_alpha(k),:)
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! Exc(k -> alpha)
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call get_excitation(psi_sd(1,1,idx_alpha(k)),tq(1,1,i),exc,degree,phase,Nint)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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tmp_det(1:Nint,1:2) = psi_cas(1,1,j)
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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos)
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! Particle
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iint = ishft(p1-1,-bit_kind_shift) + 1
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ipos = p1-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos)
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if (degree == 2) then
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! Hole (see list_to_bitstring)
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iint = ishft(h2-1,-bit_kind_shift) + 1
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ipos = h2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos)
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! Particle
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iint = ishft(p2-1,-bit_kind_shift) + 1
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ipos = p2-ishft((iint-1),bit_kind_shift)-1
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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endif
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dka(:) = 0.d0
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do l=k+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_sd(1,1,idx_alpha(l)),degree,Nint)
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if (degree == 0) then
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call get_excitation(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(l)),exc,degree,phase2,Nint)
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call i_h_j(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(l)),Nint,hIl)
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dka(:) = hIl * lambda_mrcc(idx_alpha(l),:) * phase * phase2
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exit
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endif
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enddo
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do l=1,N_states
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dIa(l) += dka(l)*dIk(l)
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enddo
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enddo
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ci_inv(1:N_states) = 1.d0/psi_cas_coefs(j,1:N_states)
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do l=1,idx_alpha(0)
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k = idx_alpha(l)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx_alpha(l)),Nint,hla)
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do m=1,N_states
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delta_ij_(idx_sd(k),idx_cas(j),m) += dIa(m) * hla
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delta_ij_(idx_cas(j),idx_sd(k),m) += dIa(m) * hla
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delta_ij_(idx_cas(j),idx_cas(j),m) -= dIa(m) * hla * ci_inv(m) * psi_sd_coefs(k,m)
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enddo
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enddo
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enddo
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enddo
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end
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subroutine mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
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use bitmasks
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implicit none
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@ -18,35 +135,7 @@ subroutine mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buf
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integer :: N_tq, c_ref
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integer :: connected_to_ref
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N_tq = 0
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do i=1,N_selected
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c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
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i_generator,N_det_generators)
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if (c_ref /= 0) then
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cycle
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endif
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! Select determinants that are triple or quadruple excitations
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! from the CAS
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good = .True.
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call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
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do k=1,idx(0)
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if (degree(k) < 3) then
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good = .False.
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exit
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endif
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enddo
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if (good) then
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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endif
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enddo
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
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! Compute <k|H|a><a|H|j> / (E0 - Haa)
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double precision :: hka, haa
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@ -73,30 +162,22 @@ subroutine mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buf
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end
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subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
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subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_sd
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double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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integer, intent(in) :: i_generator,n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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integer :: new_size
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer, intent(out) :: N_tq
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integer :: c_ref
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integer :: connected_to_ref
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N_tq = 0
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@ -129,27 +210,11 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
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endif
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enddo
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! Compute <k|H|a><a|H|j> / (E0 - Haa)
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double precision :: hka, haa
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double precision :: haj
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double precision :: f(N_states)
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do i=1,N_tq
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call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
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call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
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do m=1,N_states
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f(m) = 1.d0/(ci_electronic_energy(m)-haa)
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enddo
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do k=1,idx(0)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
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do j=k,idx(0)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
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do m=1,N_states
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delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
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delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
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enddo
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enddo
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enddo
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enddo
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end
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@ -164,14 +164,7 @@ BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
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! Dressing matrix in SD basis
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END_DOC
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delta_ij_sd = 0.d0
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if (dressing_type == "MRCC") then
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call H_apply_mrcc(delta_ij_sd,N_det_sd)
|
||||
else if (dressing_type == "Simple") then
|
||||
call H_apply_mrcc_simple(delta_ij_sd,N_det_sd)
|
||||
else
|
||||
print *, irp_here
|
||||
stop 'dressing'
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
@ -181,6 +174,9 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
delta_ij = 0.d0
|
||||
if (dressing_type == "MRCC") then
|
||||
call H_apply_mrcc(delta_ij,N_det)
|
||||
else if (dressing_type == "Simple") then
|
||||
do m=1,N_states
|
||||
do j=1,N_det_sd
|
||||
do i=1,N_det_sd
|
||||
@ -188,6 +184,7 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
|
||||
@ -199,9 +196,6 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
|
||||
do j=1,N_det
|
||||
do i=1,N_det
|
||||
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
|
||||
if (i==j) then
|
||||
print *, i, delta_ij(i,j,1), h_matrix_all_dets(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -273,10 +267,22 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||
call write_time(output_Dets)
|
||||
do j=1,N_states_diag
|
||||
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||
write(st,'(I4)') j
|
||||
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
|
||||
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine diagonalize_CI_dressed
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replace the coefficients of the CI states by the coefficients of the
|
||||
! eigenstates of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH psi_coef
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user