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QuantumPackage/src/scf_utils/print_debug_scf_cplx.irp.f

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Fortran
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2020-02-03 20:58:08 +01:00
subroutine print_debug_scf_complex
implicit none
BEGIN_DOC
! Build the MOs using the extended Huckel model
END_DOC
integer :: i,j
write(*,'(A)') 'mo_coef_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') mo_coef_complex(i,:)
enddo
write(*,'(A)') 'scf_density_matrix_ao_alpha_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') scf_density_matrix_ao_alpha_complex(i,:)
enddo
write(*,'(A)') 'ao_one_e_integrals_complex'
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write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') ao_one_e_integrals_complex(i,:)
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enddo
write(*,'(A)') 'ao_two_e_integral_alpha_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') ao_two_e_integral_alpha_complex(i,:)
enddo
write(*,'(A)') 'fock_matrix_ao_alpha_complex'
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write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') fock_matrix_ao_alpha_complex(i,:)
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enddo
write(*,'(A)') 'ao_overlap_complex'
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write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') ao_overlap_complex(i,:)
enddo
write(*,'(A)') 'scf_density_matrix_ao_beta_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') scf_density_matrix_ao_beta_complex(i,:)
enddo
write(*,'(A)') 'ao_two_e_integral_beta_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') ao_two_e_integral_beta_complex(i,:)
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enddo
write(*,'(A)') 'fock_matrix_ao_beta_complex'
write(*,'(A)') '---------------'
do i=1,ao_num
write(*,'(200(E24.15))') fock_matrix_ao_beta_complex(i,:)
enddo
end