mirror of
https://github.com/QuantumPackage/qp2.git
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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
59 lines
3.9 KiB
Fortran
59 lines
3.9 KiB
Fortran
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subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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implicit none
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BEGIN_DOC
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! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
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END_DOC
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double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
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double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
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double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
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integer :: istate
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double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
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do istate = 1, N_states
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call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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enddo
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end
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subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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implicit none
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BEGIN_DOC
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! routine that helps in building the x/c potentials on the AO basis for a GGA functional
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END_DOC
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double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
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double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
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double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
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integer :: istate
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double precision :: r2(3),dr2(3), local_potential,r12,dx2
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double precision :: mu_local
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mu_local = 1.d-9
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do istate = 1, N_states
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call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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call ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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enddo
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end
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