mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-22 18:57:31 +02:00
180 lines
4.2 KiB
Fortran
180 lines
4.2 KiB
Fortran
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BEGIN_PROVIDER [ integer, mrmode ]
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END_PROVIDER
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subroutine run(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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double precision :: E_past(4), lambda
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integer :: n_it_mrcc_max
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double precision :: thresh_mrcc
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thresh_mrcc = 1d-7
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n_it_mrcc_max = 10
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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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lambda = 1.d0
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do while (delta_E > thresh_mrcc)
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iteration += 1
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print *, '==========================='
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print *, 'MRCEPA0 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 write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
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call diagonalize_ci_dressed(lambda)
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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 save_wavefunction
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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if (iteration > n_it_mrcc_max) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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energy(:) = ci_energy_dressed(:)
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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pt2 = 0.d0
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!if(lambda_mrcc_pt2(0) == 0) return
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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N_det_generators = lambda_mrcc_pt2(0)
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do i=1,N_det_generators
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j = lambda_mrcc_pt2(i)
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy_pt2(energy+pt2)
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deallocate(pt2,norm_pert)
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end
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subroutine print_cas_coefs
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implicit none
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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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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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! subroutine run_mrcepa0
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! implicit none
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! call set_generators_bitmasks_as_holes_and_particles
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! call mrcepa0_iterations
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! end
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!
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!
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! subroutine mrcepa0_iterations
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! implicit none
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!
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! integer :: i,j
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!
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! double precision :: E_new, E_old, delta_e
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! integer :: iteration,i_oscillations
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! double precision :: E_past(4), lambda
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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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! j = 1
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! i_oscillations = 0
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! lambda = 1.d0
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! do while (delta_E > 1.d-7)
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! iteration += 1
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! print *, '==========================='
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! print *, 'MRCEPA0 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 write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
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! call diagonalize_ci_dressed(lambda)
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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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! ! if (E_new > E_old) then
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! ! lambda = lambda * 0.7d0
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! ! else
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! ! lambda = min(1.d0, lambda * 1.1d0)
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! ! endif
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! ! print *, 'energy lambda ', lambda
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! ! E_past(j) = E_new
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! ! j +=1
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! call save_wavefunction
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! if (iteration > 10) then
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! exit
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! endif
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! print*,'------------'
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! print*,'VECTOR'
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! do i = 1, N_det_ref
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! print*,''
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! print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
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! print*,'delta_ii(i,1) = ',delta_ii(i,1)
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! enddo
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! print*,'------------'
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! enddo
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! call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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! call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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! call save_wavefunction
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! end
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