mirror of
https://github.com/LCPQ/quantum_package
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94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
52 lines
1.8 KiB
Fortran
52 lines
1.8 KiB
Fortran
program MRPT_Utils
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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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! call routine_2
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call routine_3
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end
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subroutine routine_3
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implicit none
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integer :: i,j
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!provide fock_virt_total_spin_trace
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provide delta_ij
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do i = 1, N_States
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print*,'State',i
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' PT2 ', i,' = ', second_order_pt_new(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E ', i,' = ', psi_ref_average_value(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i)
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
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print*,'coef before and after'
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do j = 1, N_det_ref
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print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i)
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enddo
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enddo
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if(save_heff_eigenvectors)then
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call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
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endif
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if(N_states.gt.1)then
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print*, 'Energy differences : E(i) - E(0)'
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do i = 2, N_States
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print*,'State',i
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', -(psi_ref_average_value(1) - psi_ref_average_value(i))
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', -(psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i)))
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', -( CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) )
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enddo
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endif
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end
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subroutine routine_2
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implicit none
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provide electronic_psi_ref_average_value
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end
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