mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 22:23:55 +01:00
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
448 lines
25 KiB
Fortran
448 lines
25 KiB
Fortran
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BEGIN_PROVIDER[double precision, energy_x_pbe, (N_states) ]
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implicit none
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BEGIN_DOC
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! exchange/correlation energy with the short range pbe functional
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
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double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
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allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
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allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_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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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
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energy_x_pbe = 0.d0
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
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grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
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grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
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grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
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enddo
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! inputs
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call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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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, & ! outputs correlation
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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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energy_x_pbe += ex * weight
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
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implicit none
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BEGIN_DOC
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! exchange/correlation energy with the short range pbe functional
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
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double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
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allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
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allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_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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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
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energy_c_pbe = 0.d0
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
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grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
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grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
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grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
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enddo
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! inputs
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call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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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, & ! outputs correlation
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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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energy_c_pbe += ec * weight
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_x_alpha_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_ao_pbe,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
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END_DOC
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integer :: i,j,istate
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do istate = 1, n_states
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do i = 1, ao_num
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do j = 1, ao_num
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potential_x_alpha_ao_pbe(j,i,istate) = pot_scal_x_alpha_ao_pbe(j,i,istate) + pot_grad_x_alpha_ao_pbe(j,i,istate) + pot_grad_x_alpha_ao_pbe(i,j,istate)
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potential_x_beta_ao_pbe(j,i,istate) = pot_scal_x_beta_ao_pbe(j,i,istate) + pot_grad_x_beta_ao_pbe(j,i,istate) + pot_grad_x_beta_ao_pbe(i,j,istate)
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potential_c_alpha_ao_pbe(j,i,istate) = pot_scal_c_alpha_ao_pbe(j,i,istate) + pot_grad_c_alpha_ao_pbe(j,i,istate) + pot_grad_c_alpha_ao_pbe(i,j,istate)
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potential_c_beta_ao_pbe(j,i,istate) = pot_scal_c_beta_ao_pbe(j,i,istate) + pot_grad_c_beta_ao_pbe(j,i,istate) + pot_grad_c_beta_ao_pbe(i,j,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_pbe,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
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END_DOC
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integer :: i,j,istate
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do istate = 1, n_states
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do i = 1, ao_num
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do j = 1, ao_num
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potential_xc_alpha_ao_pbe(j,i,istate) = pot_scal_xc_alpha_ao_pbe(j,i,istate) + pot_grad_xc_alpha_ao_pbe(j,i,istate) + pot_grad_xc_alpha_ao_pbe(i,j,istate)
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potential_xc_beta_ao_pbe(j,i,istate) = pot_scal_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(j,i,istate) + pot_grad_xc_beta_ao_pbe(i,j,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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implicit none
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BEGIN_DOC
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! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
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double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
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allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
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allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_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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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
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allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
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aos_dvc_alpha_pbe_w = 0.d0
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aos_dvc_beta_pbe_w = 0.d0
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aos_dvx_alpha_pbe_w = 0.d0
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aos_dvx_beta_pbe_w = 0.d0
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
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grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
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grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
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grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
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enddo
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! inputs
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call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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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, & ! outputs correlation
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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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vx_rho_a(istate) *= weight
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vc_rho_a(istate) *= weight
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vx_rho_b(istate) *= weight
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vc_rho_b(istate) *= weight
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do m= 1,3
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contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
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contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
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contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
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contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
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enddo
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do j = 1, ao_num
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aos_vc_alpha_pbe_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
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aos_vc_beta_pbe_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
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aos_vx_alpha_pbe_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
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aos_vx_beta_pbe_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
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enddo
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do j = 1, ao_num
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do m = 1,3
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aos_dvc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvx_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pot_scal_x_alpha_ao_pbe, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_pbe, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_pbe, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_pbe, (ao_num,ao_num,N_states)]
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implicit none
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integer :: istate
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BEGIN_DOC
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
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END_DOC
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pot_scal_c_alpha_ao_pbe = 0.d0
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pot_scal_x_alpha_ao_pbe = 0.d0
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pot_scal_c_beta_ao_pbe = 0.d0
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pot_scal_x_beta_ao_pbe = 0.d0
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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do istate = 1, N_states
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! correlation alpha
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vc_alpha_pbe_w(1,1,istate),size(aos_vc_alpha_pbe_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_c_alpha_ao_pbe(1,1,istate),size(pot_scal_c_alpha_ao_pbe,1))
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! correlation beta
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vc_beta_pbe_w(1,1,istate),size(aos_vc_beta_pbe_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_c_beta_ao_pbe(1,1,istate),size(pot_scal_c_beta_ao_pbe,1))
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! exchange alpha
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vx_alpha_pbe_w(1,1,istate),size(aos_vx_alpha_pbe_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_x_alpha_ao_pbe(1,1,istate),size(pot_scal_x_alpha_ao_pbe,1))
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! exchange beta
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vx_beta_pbe_w(1,1,istate),size(aos_vx_beta_pbe_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_x_beta_ao_pbe(1,1,istate), size(pot_scal_x_beta_ao_pbe,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pot_grad_x_alpha_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_pbe,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_c_beta_ao_pbe,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
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END_DOC
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integer :: istate
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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pot_grad_c_alpha_ao_pbe = 0.d0
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pot_grad_x_alpha_ao_pbe = 0.d0
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pot_grad_c_beta_ao_pbe = 0.d0
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pot_grad_x_beta_ao_pbe = 0.d0
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do istate = 1, N_states
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! correlation alpha
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvc_alpha_pbe_w(1,1,istate),size(aos_dvc_alpha_pbe_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_c_alpha_ao_pbe(1,1,istate),size(pot_grad_c_alpha_ao_pbe,1))
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! correlation beta
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvc_beta_pbe_w(1,1,istate),size(aos_dvc_beta_pbe_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_c_beta_ao_pbe(1,1,istate),size(pot_grad_c_beta_ao_pbe,1))
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! exchange alpha
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvx_alpha_pbe_w(1,1,istate),size(aos_dvx_alpha_pbe_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_x_alpha_ao_pbe(1,1,istate),size(pot_grad_x_alpha_ao_pbe,1))
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! exchange beta
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvx_beta_pbe_w(1,1,istate),size(aos_dvx_beta_pbe_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_x_beta_ao_pbe(1,1,istate),size(pot_grad_x_beta_ao_pbe,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_vxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvxc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvxc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
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implicit none
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BEGIN_DOC
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! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
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double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
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allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
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allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_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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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
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allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,N_states))
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aos_dvxc_alpha_pbe_w = 0.d0
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aos_dvxc_beta_pbe_w = 0.d0
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
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grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
|
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grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
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grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
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grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
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enddo
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|
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! inputs
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call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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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, & ! outputs correlation
|
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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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vx_rho_a(istate) *= weight
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vc_rho_a(istate) *= weight
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vx_rho_b(istate) *= weight
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vc_rho_b(istate) *= weight
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do m= 1,3
|
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contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
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contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
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contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
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contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
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enddo
|
|
do j = 1, ao_num
|
|
aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
|
|
aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
|
|
enddo
|
|
do j = 1, ao_num
|
|
do m = 1,3
|
|
aos_dvxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
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aos_dvxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, pot_scal_xc_alpha_ao_pbe, (ao_num,ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, pot_scal_xc_beta_ao_pbe, (ao_num,ao_num,N_states)]
|
|
implicit none
|
|
integer :: istate
|
|
BEGIN_DOC
|
|
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
|
|
END_DOC
|
|
pot_scal_xc_alpha_ao_pbe = 0.d0
|
|
pot_scal_xc_beta_ao_pbe = 0.d0
|
|
double precision :: wall_1,wall_2
|
|
call wall_time(wall_1)
|
|
do istate = 1, N_states
|
|
! exchange - correlation alpha
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_vxc_alpha_pbe_w(1,1,istate),size(aos_vxc_alpha_pbe_w,1), &
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
pot_scal_xc_alpha_ao_pbe(1,1,istate),size(pot_scal_xc_alpha_ao_pbe,1))
|
|
! exchange - correlation beta
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_vxc_beta_pbe_w(1,1,istate),size(aos_vxc_beta_pbe_w,1), &
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
pot_scal_xc_beta_ao_pbe(1,1,istate),size(pot_scal_xc_beta_ao_pbe,1))
|
|
enddo
|
|
call wall_time(wall_2)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, pot_grad_xc_alpha_ao_pbe,(ao_num,ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, pot_grad_xc_beta_ao_pbe,(ao_num,ao_num,N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
|
|
END_DOC
|
|
integer :: istate
|
|
double precision :: wall_1,wall_2
|
|
call wall_time(wall_1)
|
|
pot_grad_xc_alpha_ao_pbe = 0.d0
|
|
pot_grad_xc_beta_ao_pbe = 0.d0
|
|
do istate = 1, N_states
|
|
! correlation alpha
|
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dvxc_alpha_pbe_w(1,1,istate),size(aos_dvxc_alpha_pbe_w,1), &
|
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
|
pot_grad_xc_alpha_ao_pbe(1,1,istate),size(pot_grad_xc_alpha_ao_pbe,1))
|
|
! correlation beta
|
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dvxc_beta_pbe_w(1,1,istate),size(aos_dvxc_beta_pbe_w,1), &
|
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
|
pot_grad_xc_beta_ao_pbe(1,1,istate),size(pot_grad_xc_beta_ao_pbe,1))
|
|
enddo
|
|
|
|
call wall_time(wall_2)
|
|
|
|
END_PROVIDER
|