mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-20 04:02:22 +02:00
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
165 lines
4.9 KiB
Fortran
165 lines
4.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_num,mo_num) ]
|
|
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fock matrix on the MO basis.
|
|
! For open shells, the ROHF Fock Matrix is ::
|
|
!
|
|
! | F-K | F + K/2 | F |
|
|
! |---------------------------------|
|
|
! | F + K/2 | F | F - K/2 |
|
|
! |---------------------------------|
|
|
! | F | F - K/2 | F + K |
|
|
!
|
|
!
|
|
! F = 1/2 (Fa + Fb)
|
|
!
|
|
! K = Fb - Fa
|
|
!
|
|
END_DOC
|
|
integer :: i,j,n
|
|
if (elec_alpha_num == elec_beta_num) then
|
|
Fock_matrix_mo = Fock_matrix_mo_alpha
|
|
else
|
|
|
|
do j=1,elec_beta_num
|
|
! F-K
|
|
do i=1,elec_beta_num !CC
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
|
|
- (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
! F+K/2
|
|
do i=elec_beta_num+1,elec_alpha_num !CA
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
|
|
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
! F
|
|
do i=elec_alpha_num+1, mo_num !CV
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
|
enddo
|
|
enddo
|
|
|
|
do j=elec_beta_num+1,elec_alpha_num
|
|
! F+K/2
|
|
do i=1,elec_beta_num !AC
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
|
|
+ 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
! F
|
|
do i=elec_beta_num+1,elec_alpha_num !AA
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
|
enddo
|
|
! F-K/2
|
|
do i=elec_alpha_num+1, mo_num !AV
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
|
|
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
enddo
|
|
|
|
do j=elec_alpha_num+1, mo_num
|
|
! F
|
|
do i=1,elec_beta_num !VC
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))
|
|
enddo
|
|
! F-K/2
|
|
do i=elec_beta_num+1,elec_alpha_num !VA
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j))&
|
|
- 0.5d0*(Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
! F+K
|
|
do i=elec_alpha_num+1,mo_num !VV
|
|
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_mo_alpha(i,j)+Fock_matrix_mo_beta(i,j)) &
|
|
+ (Fock_matrix_mo_beta(i,j) - Fock_matrix_mo_alpha(i,j))
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
do i = 1, mo_num
|
|
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
|
|
enddo
|
|
|
|
|
|
if(frozen_orb_scf)then
|
|
integer :: iorb,jorb
|
|
do i = 1, n_core_orb
|
|
iorb = list_core(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
Fock_matrix_mo(iorb,jorb) = 0.d0
|
|
Fock_matrix_mo(jorb,iorb) = 0.d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fock matrix on the MO basis
|
|
END_DOC
|
|
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
|
|
Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fock matrix on the MO basis
|
|
END_DOC
|
|
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
|
|
Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Fock matrix in AO basis set
|
|
END_DOC
|
|
|
|
if(frozen_orb_scf)then
|
|
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
|
|
Fock_matrix_ao,size(Fock_matrix_ao,1))
|
|
else
|
|
if ( (elec_alpha_num == elec_beta_num).and. &
|
|
(level_shift == 0.) ) &
|
|
then
|
|
integer :: i,j
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
|
|
enddo
|
|
enddo
|
|
else
|
|
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
|
|
Fock_matrix_ao,size(Fock_matrix_ao,1))
|
|
endif
|
|
endif
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, SCF_energy ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Hartree-Fock energy
|
|
END_DOC
|
|
SCF_energy = nuclear_repulsion
|
|
|
|
integer :: i,j
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
SCF_energy += 0.5d0 * ( &
|
|
(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
|
|
(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
|
|
enddo
|
|
enddo
|
|
SCF_energy += extra_e_contrib_density
|
|
|
|
END_PROVIDER
|
|
|