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
165 lines
4.9 KiB
Fortran
165 lines
4.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_num)]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is ::
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!
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! |---------------------------------|
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! | F | F - K/2 | F + K |
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!
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!
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! F = 1/2 (Fa + Fb)
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!
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! K = Fb - Fa
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!
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END_DOC
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integer :: i,j,n
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_mo_alpha
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else
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do j=1,elec_beta_num
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! F-K
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do i=1,elec_beta_num !CC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! F+K/2
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do i=elec_beta_num+1,elec_alpha_num !CA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_num !CV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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enddo
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do j=elec_beta_num+1,elec_alpha_num
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! F+K/2
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do i=1,elec_beta_num !AC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! F
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do i=elec_beta_num+1,elec_alpha_num !AA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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! F-K/2
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do i=elec_alpha_num+1, mo_num !AV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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enddo
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do j=elec_alpha_num+1, mo_num
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! F
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do i=1,elec_beta_num !VC
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
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enddo
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! F-K/2
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do i=elec_beta_num+1,elec_alpha_num !VA
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_num !VV
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
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+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
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enddo
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enddo
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endif
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do i = 1, mo_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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enddo
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if(frozen_orb_scf)then
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integer :: iorb,jorb
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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Fock_matrix_mo(iorb,jorb) = 0.d0
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Fock_matrix_mo(jorb,iorb) = 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, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
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Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
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Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix in AO basis set
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END_DOC
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if(frozen_orb_scf)then
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call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
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Fock_matrix_ao,size(Fock_matrix_ao,1))
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else
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if ( (elec_alpha_num == elec_beta_num).and. &
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(level_shift == 0.) ) &
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then
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
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enddo
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enddo
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else
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call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
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Fock_matrix_ao,size(Fock_matrix_ao,1))
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endif
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_energy ]
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implicit none
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BEGIN_DOC
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! Hartree-Fock energy
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END_DOC
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SCF_energy = nuclear_repulsion
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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SCF_energy += 0.5d0 * ( &
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
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(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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SCF_energy += extra_e_contrib_density
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END_PROVIDER
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