2018-02-09 18:23:05 +01:00
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program first_guess
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use bitmasks
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implicit none
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BEGIN_DOC
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! Select all the determinants with the lowest energy as a starting point.
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END_DOC
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integer :: i,j
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double precision, allocatable :: orb_energy(:)
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double precision :: E
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integer, allocatable :: kept(:)
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integer :: nelec_kept(2)
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character :: occ_char, keep_char
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PROVIDE H_apply_buffer_allocated psi_det
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allocate (orb_energy(mo_tot_num), kept(0:mo_tot_num))
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nelec_kept(1:2) = 0
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kept(0) = 0
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print *, 'Orbital energies'
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print *, '================'
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print *, ''
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do i=1,mo_tot_num
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keep_char = ' '
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occ_char = '-'
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orb_energy(i) = mo_mono_elec_integral(i,i)
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do j=1,elec_beta_num
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if (i==j) cycle
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orb_energy(i) += mo_bielec_integral_jj_anti(i,j)
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enddo
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do j=1,elec_alpha_num
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orb_energy(i) += mo_bielec_integral_jj(i,j)
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enddo
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if ( (orb_energy(i) > -.5d0).and.(orb_energy(i) < .1d0) ) then
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kept(0) += 1
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keep_char = 'X'
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kept( kept(0) ) = i
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if (i <= elec_beta_num) then
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nelec_kept(2) += 1
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endif
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if (i <= elec_alpha_num) then
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nelec_kept(1) += 1
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endif
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endif
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if (i <= elec_alpha_num) then
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if (i <= elec_beta_num) then
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occ_char = '#'
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else
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occ_char = '+'
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endif
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endif
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print '(I4, 3X, A, 3X, F10.6, 3X, A)', i, occ_char, orb_energy(i), keep_char
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enddo
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integer, allocatable :: list (:,:)
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integer(bit_kind), allocatable :: string(:,:)
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allocate ( list(N_int*bit_kind_size,2), string(N_int,2) )
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string = ref_bitmask
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call bitstring_to_list( string(1,1), list(1,1), elec_alpha_num, N_int)
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call bitstring_to_list( string(1,2), list(1,2), elec_beta_num , N_int)
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psi_det_alpha_unique(:,1) = string(:,1)
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psi_det_beta_unique (:,1) = string(:,2)
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N_det_alpha_unique = 1
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N_det_beta_unique = 1
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integer :: i1,i2,i3,i4,i5,i6,i7,i8,i9
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psi_det_size = kept(0)**(nelec_kept(1)+nelec_kept(2))
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print *, kept(0), nelec_kept(:)
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call write_int(6,psi_det_size,'psi_det_size')
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TOUCH psi_det_size
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2018-05-02 19:52:23 +02:00
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BEGIN_SHELL [ /usr/bin/env python2 ]
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2018-02-09 18:23:05 +01:00
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template_alpha_ext = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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"""
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template_alpha = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_alpha_num-%(i)d,1) = kept(%(i2)s)
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call list_to_bitstring( string(1,1), list(1,1), elec_alpha_num, N_int)
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N_det_alpha_unique += 1
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psi_det_alpha_unique(:,N_det_alpha_unique) = string(:,1)
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"""
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template_beta_ext = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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"""
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template_beta = """
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do %(i2)s = %(i1)s-1,1,-1
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list(elec_beta_num-%(i)d,2) = kept(%(i2)s)
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call list_to_bitstring( string(1,2), list(1,2), elec_beta_num, N_int)
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N_det_beta_unique += 1
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psi_det_beta_unique(:,N_det_beta_unique) = string(:,2)
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"""
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def write(template_ext,template,imax):
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print "case(%d)"%(imax)
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def aux(i2,i1,i,j):
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if (i==imax-1):
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print template%locals()
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else:
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print template_ext%locals()
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i += 1
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j -= 1
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if (i != imax):
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i1 = "i%d"%(i)
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i2 = "i%d"%(i+1)
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aux(i2,i1,i,j)
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print "enddo"
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i2 = "i1"
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i1 = "kept(0)+1"
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i = 0
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aux(i2,i1,i,imax)
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def main():
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print """
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select case (nelec_kept(1))
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case(0)
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continue
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"""
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for imax in range(1,10):
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write(template_alpha_ext,template_alpha,imax)
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print """
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end select
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select case (nelec_kept(2))
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case(0)
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continue
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"""
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for imax in range(1,10):
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write(template_beta_ext,template_beta,imax)
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print "end select"
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main()
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END_SHELL
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TOUCH N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique
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call create_wf_of_psi_bilinear_matrix(.False.)
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call diagonalize_ci
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j= N_det
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do i=1,N_det
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if (psi_average_norm_contrib_sorted(i) < 1.d-6) then
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j = i-1
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exit
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endif
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! call debug_det(psi_det_sorted(1,1,i),N_int)
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enddo
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call save_wavefunction_general(j,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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deallocate(orb_energy, kept, list, string)
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end
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