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https://github.com/LCPQ/quantum_package
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106 lines
2.5 KiB
Fortran
106 lines
2.5 KiB
Fortran
program scf
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BEGIN_DOC
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! Produce `Hartree_Fock` MO orbital with Slater cusp dressing
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! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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! output: hartree_fock.energy
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! optional: mo_basis.mo_coef
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END_DOC
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call check_mos
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call debug
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call run
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end
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subroutine check_mos
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implicit none
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BEGIN_DOC
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! Create a MO guess if no MOs are present in the EZFIO directory
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_mo_basis_mo_coef(exists)
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if (.not.exists) then
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print *, 'Please run SCF first'
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stop
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endif
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end
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subroutine debug
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implicit none
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integer :: i,j,k
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print *, 'A'
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do i=1,nucl_num
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print *, i, cusp_A(1:nucl_num, i)
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enddo
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print *, 'B'
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do i=1,mo_tot_num
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print *, i, cusp_B(1:nucl_num, i)
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enddo
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print *, 'X'
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do i=1,mo_tot_num
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print *, i, cusp_C(1:nucl_num, i)
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enddo
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print *, '-----'
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return
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do k=-100,100
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double precision :: x, y, z
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x = 0.01d0 * k
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y = 0.d0
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do i=1,ao_num
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z = 0.d0
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do j=1,ao_prim_num(i)
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z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
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enddo
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y += mo_coef(i,1) * z
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y += exp(-slater_expo(1)*dabs(x)) * slater_coef(1,1)
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z = 0.d0
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do j=1,ao_prim_num(i)
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z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
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enddo
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y -= z * GauSlaOverlap_matrix(i,1)* slater_coef(1,1)
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enddo
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print *, x, y
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enddo
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print *, '-----'
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end
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subroutine run
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BEGIN_DOC
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! Run SCF calculation
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END_DOC
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use bitmasks
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implicit none
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double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
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double precision :: EHF
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integer :: i_it, i, j, k
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mo_label = 'None'
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! print *, HF_energy
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do i=1,ao_num
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print *, mo_coef(i,1), cusp_corrected_mos(i,1)
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enddo
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mo_coef(1:ao_num,1:mo_tot_num) = cusp_corrected_mos(1:ao_num,1:mo_tot_num)
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SOFT_TOUCH mo_coef slater_coef
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call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
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call ezfio_set_Hartree_Fock_SlaterDressed_projector(ao_ortho_canonical_coef(1:ao_num,1:ao_num))
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call ezfio_set_Hartree_Fock_SlaterDressed_ao_orthoSlaOverlap(AO_orthoSlaOverlap_matrix)
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call save_mos
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print *, 'ci'
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print *, mo_coef(1:ao_num,1)
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print *, 'cAi'
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print *, slater_coef
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! EHF = HF_energy
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! print *, HF_energy
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! call Roothaan_Hall_SCF
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end
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