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76 lines
2.1 KiB
Forth
76 lines
2.1 KiB
Forth
program e_curve
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use bitmasks
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implicit none
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integer :: i,j,k, kk, nab, m, l
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double precision :: norm, E, hij, num, ci, cj
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double precision :: e_0(N_states)
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double precision, allocatable :: psi_save(:)
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PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals
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if (.not.read_wf) then
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stop 'Please set read_wf to true'
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endif
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PROVIDE psi_bilinear_matrix nuclear_repulsion
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PROVIDE psi_coef_sorted psi_det psi_coef
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print *, ''
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print *, '=============================='
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print *, 'Energies at different cut-offs'
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print *, '=============================='
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print *, ''
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print *, '=========================================================='
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print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E'
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print *, '=========================================================='
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double precision :: thresh
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integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:)
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thresh = 1.d-10
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integer :: n_det_prime
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nab = n_det_alpha_unique+n_det_beta_unique
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allocate(psi_save(1:N_det))
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psi_save(1:N_det) = psi_coef(1:N_det,1)
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do while (thresh < 1.d0)
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norm = 0.d0
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n_det_prime = n_det
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do k=1,n_det
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psi_coef(k,1) = psi_save(k)
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if (dabs(psi_coef(k,1)) < thresh) then
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psi_coef(k,1) = 0.d0
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n_det_prime -= 1
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endif
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norm = norm + psi_coef(k,1)**2
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enddo
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TOUCH psi_coef psi_det
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norm = norm/dsqrt(norm)
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psi_coef(:,1) = psi_coef(:,1)/norm
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integer :: na, nb
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na = 0
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do k=1,n_det_alpha_unique
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if (det_alpha_norm(k) > 0.d0) then
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na += 1
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endif
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enddo
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nb = 0
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do k=1,n_det_beta_unique
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if (det_beta_norm(k) > 0.d0) then
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nb += 1
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endif
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enddo
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E = psi_energy(1)
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double precision :: cost0, cost
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cost0 = elec_alpha_num**3 + elec_beta_num**3
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cost = (na-1) * elec_alpha_num**2 + &
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(nb-1) * elec_beta_num**2 + &
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elec_alpha_num**3 + elec_beta_num**3
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cost = cost/cost0
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print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, n_det_prime, &
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cost, norm, E
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thresh = thresh * dsqrt(10.d0)
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enddo
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print *, '=========================================================='
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end
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