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qp2/src/kohn_sham_rs/pot_functionals.irp.f
Anthony Scemama 49e9488f62
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
2019-02-22 19:19:58 +01:00

36 lines
960 B
Fortran

BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
implicit none
integer :: i,j,k,l
ao_potential_alpha_xc = 0.d0
ao_potential_beta_xc = 0.d0
if(same_xc_func)then
do i = 1, ao_num
do j = 1, ao_num
ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1)
ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1)
enddo
enddo
else
do i = 1, ao_num
do j = 1, ao_num
ao_potential_alpha_xc(j,i) = potential_c_alpha_ao(j,i,1) + potential_x_alpha_ao(j,i,1)
ao_potential_beta_xc(j,i) = potential_c_beta_ao(j,i,1) + potential_x_beta_ao(j,i,1)
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, e_exchange_dft]
implicit none
e_exchange_dft = energy_x(1)
END_PROVIDER
BEGIN_PROVIDER [double precision, e_correlation_dft]
implicit none
e_correlation_dft = energy_c(1)
END_PROVIDER