mirror of
https://github.com/QuantumPackage/qp2.git
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49e9488f62
* 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
35 lines
959 B
Fortran
35 lines
959 B
Fortran
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
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&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
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implicit none
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integer :: i,j,k,l
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ao_potential_alpha_xc = 0.d0
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ao_potential_beta_xc = 0.d0
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if(same_xc_func)then
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do i = 1, ao_num
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do j = 1, ao_num
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ao_potential_alpha_xc(i,j) = potential_xc_alpha_ao(i,j,1)
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ao_potential_beta_xc(i,j) = potential_xc_beta_ao(i,j,1)
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enddo
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enddo
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else
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do i = 1, ao_num
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do j = 1, ao_num
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ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1)
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ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1)
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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, e_exchange_dft]
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implicit none
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e_exchange_dft = energy_x(1)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, e_correlation_dft]
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implicit none
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e_correlation_dft = energy_c(1)
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END_PROVIDER
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