mirror of
https://github.com/LCPQ/quantum_package
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98 lines
3.0 KiB
Fortran
98 lines
3.0 KiB
Fortran
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subroutine run_mrcepa
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implicit none
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call set_generators_bitmasks_as_holes_and_particles
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call mrcepa_iterations
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end
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subroutine mrcepa_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)
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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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do while (delta_E > 1.d-7)
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iteration += 1
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print *, '==========================='
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print *, 'MRCEPA 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),"MRCEPA energy")
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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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E_past(j) = E_new
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j +=1
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if(j>4)then
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j=1
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endif
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if(iteration > 4) then
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if(delta_E > 1.d-10)then
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if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
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print*,'OSCILLATIONS !!!'
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oscillations = .True.
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i_oscillations +=1
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lambda_mrcc_tmp = lambda_mrcc
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endif
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endif
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endif
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call save_wavefunction
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! if (i_oscillations > 5) then
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! exit
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! endif
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if (iteration > 200) 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 MRCEPA 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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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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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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enddo
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enddo
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touch generators_bitmask
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end
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