2015-07-13 18:00:38 +02:00
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program mrcc
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implicit none
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2016-03-30 21:33:38 +02:00
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read_wf = .True.
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SOFT_TOUCH read_wf
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2015-07-13 18:00:38 +02:00
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call print_cas_coefs
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2016-03-30 21:33:38 +02:00
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call set_generators_bitmasks_as_holes_and_particles
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call run
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2015-07-13 18:00:38 +02:00
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end
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2016-03-30 21:33:38 +02:00
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subroutine run
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implicit none
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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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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 *, '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 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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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 MRCC energy")
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end
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2015-07-13 18:00:38 +02:00
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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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2016-03-30 21:33:38 +02:00
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2015-07-13 18:00:38 +02:00
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end
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