mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
added pt2 to mrsc2/mrcepa0
This commit is contained in:
Yann Garniron
parent
4298ab6ab0
commit
f2fef4a6dc
@ -1,61 +1,3 @@
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subroutine run_mrcc
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implicit none
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call set_generators_bitmasks_as_holes_and_particles
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call mrcc_iterations
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end
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subroutine mrcc_iterations
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implicit none
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integer :: i,j
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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 *, '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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print *, iteration, ci_energy_dressed(1)
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call write_double(6,ci_energy_dressed(1),"MRCC 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 > 0) 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 MRCC 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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subroutine set_generators_bitmasks_as_holes_and_particles
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implicit none
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@ -82,7 +24,4 @@ subroutine set_generators_bitmasks_as_holes_and_particles
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enddo
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enddo
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touch generators_bitmask
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end
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@ -1,3 +1,52 @@
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!
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! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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! implicit none
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! BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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! END_DOC
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! integer :: i,k
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! double precision :: ihpsi_current(N_states)
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! integer :: i_pert_count
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! double precision :: hii, lambda_pert
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! lambda_mrcc_pt2(:) = 0d0
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! i_pert_count = 0
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! lambda_mrcc = 0.d0
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!
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! do i=1,N_det_non_ref
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! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref, &
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! size(psi_ref_coef,1), N_states,ihpsi_current)
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! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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! do k=1,N_states
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! if (ihpsi_current(k) == 0.d0) then
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! ihpsi_current(k) = 1.d-32
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! endif
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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! if ( dabs(psi_non_ref_coef(i,k)*ihpsi_current(k)) < 1.d-5 ) then
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! i_pert_count += 1
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! lambda_mrcc(k,i) = 0.d0
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! lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! if((ihpsi_current(k) * lambda_pert) < 0.5d0 * psi_non_ref_coef_restart(i,k) ) then
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! lambda_mrcc(k,i) = 0.d0
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! endif
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! endif
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! double precision, parameter :: x = 2.d0
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! if (lambda_mrcc(k,i) > x) then
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! lambda_mrcc(k,i) = x
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! else if (lambda_mrcc(k,i) < -x) then
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! lambda_mrcc(k,i) = -x
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! endif
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! enddo
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! enddo
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!
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! print*,'N_det_non_ref = ',N_det_non_ref
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! print*,'Number of ignored determinants = ',i_pert_count
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! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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! print*,'lambda min/max = ',maxval(dabs(lambda_mrcc)), minval(dabs(lambda_mrcc))
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!
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! END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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implicit none
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@ -1,26 +1,19 @@
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program mrcepa0
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
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mrmode = 1
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if (.not.read_wf) then
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print *, 'read_wf has to be true.'
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stop 1
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endif
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call run_mrcepa0
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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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call set_generators_bitmasks_as_holes_and_particles
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call run(N_states,energy)
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if(do_pt2_end)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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end
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@ -1,28 +1,33 @@
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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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BEGIN_PROVIDER [ integer, mrmode ]
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END_PROVIDER
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subroutine mrcepa0_iterations
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subroutine run(N_st,energy)
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implicit none
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integer :: i,j
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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,i_oscillations
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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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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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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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@ -33,57 +38,142 @@ subroutine mrcepa0_iterations
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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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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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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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energy(:) = ci_energy_dressed(:)
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end
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subroutine set_generators_bitmasks_as_holes_and_particles
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implicit none
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integer :: i,k
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do k = 1, N_generators_bitmask
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do i = 1, N_int
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! Pure single part
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generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
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generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
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generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
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generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
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! Double excitation
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generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
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generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
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generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
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generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
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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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generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
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generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
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generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
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generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
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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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enddo
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touch generators_bitmask
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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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@ -1,26 +1,20 @@
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program mrcepa0
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program mrsc2
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
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mrmode = 2
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if (.not.read_wf) then
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print *, 'read_wf has to be true.'
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stop 1
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endif
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call run_mrcepa0
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call set_generators_bitmasks_as_holes_and_particles
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call run(N_states,energy)
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if(do_pt2_end)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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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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@ -1,26 +1,19 @@
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program mrcepa0
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program mrsc2sub
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
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mrmode = 3
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if (.not.read_wf) then
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print *, 'read_wf has to be true.'
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stop 1
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endif
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call run_mrcepa0
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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'
|
||||
print *, '==='
|
||||
do i=1,N_det_cas
|
||||
print *, psi_cas_coef(i,:)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
enddo
|
||||
|
||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
call run(N_states,energy)
|
||||
if(do_pt2_end)then
|
||||
call run_pt2(N_states,energy)
|
||||
endif
|
||||
deallocate(energy)
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user