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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
122 lines
4.3 KiB
Fortran
122 lines
4.3 KiB
Fortran
BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
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END_DOC
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double precision :: delta_alpha(mo_num,mo_num,N_states)
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if(density_for_dft .EQ. "damping_rs_dft")then
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delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
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else if (density_for_dft .EQ. "KS")then
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provide mo_coef
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one_e_dm_mo_alpha_for_dft = one_body_dm_mo_alpha_one_det
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else if (density_for_dft .EQ. "state_average_dens")then
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one_e_dm_mo_alpha_for_dft = 0.d0
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one_e_dm_mo_alpha_for_dft(:,:,1) = one_e_dm_mo_alpha_average(:,:)
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endif
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if(no_core_density .EQ. "no_core_dm")then
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integer :: i,j
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do i = 1, n_core_orb
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do j = 1, mo_num
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one_e_dm_mo_alpha_for_dft(j,i,:) = 0.d0
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one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
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END_DOC
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double precision :: delta_beta(mo_num,mo_num,N_states)
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if(density_for_dft .EQ. "damping_rs_dft")then
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delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
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else if (density_for_dft .EQ. "KS")then
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provide mo_coef
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one_e_dm_mo_beta_for_dft = one_body_dm_mo_beta_one_det
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else if (density_for_dft .EQ. "state_average_dens")then
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one_e_dm_mo_beta_for_dft = 0.d0
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one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
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endif
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if(no_core_density .EQ. "no_core_dm")then
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integer :: i,j
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do i = 1, n_core_orb
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do j = 1, mo_num
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one_e_dm_mo_beta_for_dft(j,i,:) = 0.d0
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one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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one_e_dm_mo_for_dft = one_e_dm_mo_beta_for_dft + one_e_dm_mo_alpha_for_dft
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
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implicit none
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integer :: i
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one_e_dm_average_mo_for_dft = 0.d0
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do i = 1, N_states
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one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
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BEGIN_DOC
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! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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END_DOC
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implicit none
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integer :: istate
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double precision :: mo_alpha,mo_beta
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one_e_dm_alpha_ao_for_dft = 0.d0
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one_e_dm_beta_ao_for_dft = 0.d0
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do istate = 1, N_states
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call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
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size(one_e_dm_mo_alpha_for_dft,1), &
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one_e_dm_alpha_ao_for_dft(1,1,istate), &
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size(one_e_dm_alpha_ao_for_dft,1) )
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call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
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size(one_e_dm_mo_beta_for_dft,1), &
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one_e_dm_beta_ao_for_dft(1,1,istate), &
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size(one_e_dm_beta_ao_for_dft,1) )
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_one_det, (mo_num,mo_num, N_states)]
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&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_one_det, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! One body density matrix on the |MO| basis for a single determinant
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END_DOC
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integer :: i
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one_body_dm_mo_alpha_one_det = 0.d0
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one_body_dm_mo_beta_one_det = 0.d0
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do i =1, elec_alpha_num
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one_body_dm_mo_alpha_one_det(i,i, 1:N_states) = 1.d0
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enddo
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do i =1, elec_beta_num
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one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
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enddo
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END_PROVIDER
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