mirror of
https://github.com/LCPQ/quantum_package
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84 lines
2.3 KiB
Fortran
84 lines
2.3 KiB
Fortran
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program test_sc2
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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double precision, allocatable :: energies(:),diag_H_elements(:)
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double precision, allocatable :: H_matrix(:,:)
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allocate(energies(N_states),diag_H_elements(N_det))
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call diagonalize_CI
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call test_hcc
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call test_mulliken
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! call SC2_1h1p(psi_det,psi_coef,energies, &
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! diag_H_elements,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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allocate(H_matrix(N_det,N_det))
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call SC2_1h1p_full(psi_det,psi_coef,energies, &
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H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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deallocate(H_matrix)
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integer :: i,j
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double precision :: accu,coef_hf
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! coef_hf = 1.d0/psi_coef(1,1)
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! do i = 1, N_det
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! psi_coef(i,1) *= coef_hf
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! enddo
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touch psi_coef
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call pouet
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end
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subroutine pouet
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implicit none
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double precision :: accu,coef_hf
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! provide one_body_dm_mo_alpha one_body_dm_mo_beta
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! call density_matrix_1h1p(psi_det,psi_coef,one_body_dm_mo_alpha,one_body_dm_mo_beta,accu,size(psi_coef,1),N_det,N_states_diag,N_int)
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! touch one_body_dm_mo_alpha one_body_dm_mo_beta
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call test_hcc
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call test_mulliken
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! call save_wavefunction
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end
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subroutine test_hcc
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implicit none
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double precision :: accu
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integer :: i,j
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print*,'Z AU GAUSS MHZ cm^-1'
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do i = 1, nucl_num
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write(*,'(I2,X,F3.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
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enddo
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end
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subroutine test_mulliken
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double precision :: accu
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integer :: i
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integer :: j
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accu= 0.d0
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do i = 1, nucl_num
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print*,i,nucl_charge(i),mulliken_spin_densities(i)
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accu += mulliken_spin_densities(i)
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enddo
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print*,'Sum of Mulliken SD = ',accu
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!print*,'AO SPIN POPULATIONS'
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accu = 0.d0
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!do i = 1, ao_num
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! accu += spin_gross_orbital_product(i)
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! write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i)
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!enddo
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!print*,'sum = ',accu
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!accu = 0.d0
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!print*,'Angular momentum analysis'
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!do i = 0, ao_l_max
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! accu += spin_population_angular_momentum(i)
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! print*,' ',trim(l_to_charater(i)),spin_population_angular_momentum(i)
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!print*,'sum = ',accu
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!enddo
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end
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