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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
44 lines
1.8 KiB
Fortran
44 lines
1.8 KiB
Fortran
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
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&BEGIN_PROVIDER [ double precision, two_e_energy]
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&BEGIN_PROVIDER [ double precision, one_e_energy]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
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&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
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implicit none
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BEGIN_DOC
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! Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
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END_DOC
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RS_KS_energy = nuclear_repulsion
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integer :: i,j
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double precision :: accu_mono,accu_fock
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one_e_energy = 0.d0
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two_e_energy = 0.d0
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Fock_matrix_energy = 0.d0
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trace_potential_xc = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
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Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
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two_e_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
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+ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) )
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one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
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trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
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enddo
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enddo
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RS_KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_e_energy
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END_PROVIDER
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BEGIN_PROVIDER [double precision, extra_e_contrib_density]
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implicit none
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BEGIN_DOC
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! Extra contribution to the SCF energy coming from the density.
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!
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! For a Hartree-Fock calculation: extra_e_contrib_density = 0
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!
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! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - 1/2 trace of the V_xc potential
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END_DOC
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extra_e_contrib_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc
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END_PROVIDER
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