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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
109 lines
2.8 KiB
Fortran
109 lines
2.8 KiB
Fortran
program rs_ks_scf
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BEGIN_DOC
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! Produce `Range_separated_Kohn_Sham` MO orbital
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! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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! output: kohn_sham.energy
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! optional: mo_basis.mo_coef
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END_DOC
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io_mo_one_e_integrals = "None"
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touch io_mo_one_e_integrals
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io_ao_one_e_integrals = "None"
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touch io_ao_one_e_integrals
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read_wf = .False.
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density_for_dft ="KS"
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touch density_for_dft
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print*, '**************************'
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print*, 'mu_erf_dft = ',mu_erf_dft
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print*, '**************************'
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call check_coherence_functional
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call create_guess
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call orthonormalize_mos
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call run
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end
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subroutine check_coherence_functional
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implicit none
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integer :: ifound_x,ifound_c
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if(exchange_functional.eq."None")then
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ifound_x = 1
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else
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ifound_x = index(exchange_functional,"sr")
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endif
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if(correlation_functional.eq."None")then
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ifound_c = 1
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else
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ifound_c = index(correlation_functional,"sr")
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endif
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print*,ifound_x,ifound_c
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if(ifound_x .eq.0 .or. ifound_c .eq. 0)then
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print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR '
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print*,'exchange_functional is ',exchange_functional
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print*,'correlation_functional is ',correlation_functional
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print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals'
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print*,'or switch to the KS_SCF program that uses regular functionals'
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stop
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endif
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end
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subroutine create_guess
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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*,'Creating a guess for the MOs'
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print*,'mo_guess_type = ',mo_guess_type
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if (mo_guess_type == "HCore") then
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mo_coef = ao_ortho_lowdin_coef
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TOUCH mo_coef
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mo_label = 'Guess'
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call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.)
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SOFT_TOUCH mo_coef mo_label
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else if (mo_guess_type == "Huckel") then
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call huckel_guess
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else
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print *, 'Unrecognized MO guess type : '//mo_guess_type
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stop 1
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endif
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endif
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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 :: EHF
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EHF = RS_KS_energy
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mo_label = "Orthonormalized"
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level_shift += 1.d0
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touch level_shift
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call Roothaan_Hall_SCF
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call ezfio_set_kohn_sham_rs_energy(SCF_energy)
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write(*, '(A22,X,F16.10)') 'one_e_energy = ',one_e_energy
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write(*, '(A22,X,F16.10)') 'two_e_energy = ',two_e_energy
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write(*, '(A22,X,F16.10)') 'e_exchange_dft = ',e_exchange_dft
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write(*, '(A22,X,F16.10)') 'e_correlation_dft = ',e_correlation_dft
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write(*, '(A22,X,F16.10)') 'Fock_matrix_energy = ',Fock_matrix_energy
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end
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