mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 11:42:23 +02:00
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
212 lines
8.4 KiB
Fortran
212 lines
8.4 KiB
Fortran
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BEGIN_PROVIDER [double precision, potential_x_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange/correlation potentials on the AO basis
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA
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potential_x_beta_ao = potential_sr_x_beta_ao_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
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potential_x_beta_ao = potential_sr_x_beta_ao_PBE
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else if(trim(exchange_functional)=="LDA")then
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potential_x_alpha_ao = potential_x_alpha_ao_LDA
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potential_x_beta_ao = potential_x_beta_ao_LDA
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else if(exchange_functional.EQ."PBE")then
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potential_x_alpha_ao = potential_x_alpha_ao_PBE
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potential_x_beta_ao = potential_x_beta_ao_PBE
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else if(exchange_functional.EQ."my_functional")then
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potential_x_alpha_ao = potential_new_functional_x_alpha_ao
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potential_x_beta_ao = potential_new_functional_x_beta_ao
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else if(exchange_functional.EQ."None")then
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potential_x_alpha_ao = 0.d0
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potential_x_beta_ao = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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if(trim(correlation_functional)=="short_range_LDA")then
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potential_c_alpha_ao = potential_sr_c_alpha_ao_LDA
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potential_c_beta_ao = potential_sr_c_beta_ao_LDA
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else if(trim(correlation_functional)=="LDA")then
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potential_c_alpha_ao = potential_c_alpha_ao_LDA
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potential_c_beta_ao = potential_c_beta_ao_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
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potential_c_beta_ao = potential_sr_c_beta_ao_PBE
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else if(correlation_functional.EQ."PBE")then
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potential_c_alpha_ao = potential_c_alpha_ao_PBE
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potential_c_beta_ao = potential_c_beta_ao_PBE
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else if(correlation_functional.EQ."my_functional")then
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potential_c_alpha_ao = potential_new_functional_c_alpha_ao
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potential_c_beta_ao = potential_new_functional_c_beta_ao
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else if(correlation_functional.EQ."None")then
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potential_c_alpha_ao = 0.d0
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potential_c_beta_ao = 0.d0
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'correlation_functional',correlation_functional
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stop
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_mo,(mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange/correlation potentials on the MO basis
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END_DOC
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integer :: istate
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do istate = 1, N_states
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call ao_to_mo( &
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potential_x_alpha_ao(1,1,istate), &
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size(potential_x_alpha_ao,1), &
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potential_x_alpha_mo(1,1,istate), &
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size(potential_x_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_x_beta_ao(1,1,istate), &
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size(potential_x_beta_ao,1), &
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potential_x_beta_mo(1,1,istate), &
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size(potential_x_beta_mo,1) &
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)
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call ao_to_mo( &
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potential_c_alpha_ao(1,1,istate), &
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size(potential_c_alpha_ao,1), &
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potential_c_alpha_mo(1,1,istate), &
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size(potential_c_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_c_beta_ao(1,1,istate), &
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size(potential_c_beta_ao,1), &
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potential_c_beta_mo(1,1,istate), &
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size(potential_c_beta_mo,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
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&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
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&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
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implicit none
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integer :: i,j,istate
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double precision :: dm
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BEGIN_DOC
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! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
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! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
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! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
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END_DOC
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do istate = 1, N_states
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Trace_v_xc(istate) = 0.d0
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Trace_v_H(istate) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_e_dm_mo_alpha_for_dft(j,i,istate)
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Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
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dm = one_e_dm_mo_alpha_for_dft(j,i,istate) + one_e_dm_mo_beta_for_dft(j,i,istate)
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Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
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enddo
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enddo
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Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
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implicit none
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integer :: i,j,istate
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double precision :: dm
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BEGIN_DOC
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! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
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END_DOC
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do istate = 1, N_states
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Trace_v_xc_new(istate) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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Trace_v_xc_new(istate) += (potential_xc_alpha_mo(j,i,istate) ) * one_e_dm_mo_alpha_for_dft(j,i,istate)
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Trace_v_xc_new(istate) += (potential_xc_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
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implicit none
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integer :: istate
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do istate = 1, N_states
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call ao_to_mo( &
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potential_xc_alpha_ao(1,1,istate), &
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size(potential_xc_alpha_ao,1), &
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potential_xc_alpha_mo(1,1,istate), &
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size(potential_xc_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_xc_beta_ao(1,1,istate), &
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size(potential_xc_beta_ao,1), &
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potential_xc_beta_mo(1,1,istate), &
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size(potential_xc_beta_mo,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange/correlation potentials on the AO basis
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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potential_xc_alpha_ao = potential_sr_xc_alpha_ao_LDA
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potential_xc_beta_ao = potential_sr_xc_beta_ao_LDA
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else if(trim(exchange_functional)=="LDA")then
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potential_xc_alpha_ao = potential_xc_alpha_ao_LDA
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potential_xc_beta_ao = potential_xc_beta_ao_LDA
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else if(exchange_functional.EQ."None")then
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potential_xc_alpha_ao = 0.d0
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potential_xc_beta_ao = 0.d0
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else if(trim(exchange_functional)=="short_range_PBE")then
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potential_xc_alpha_ao = potential_sr_xc_alpha_ao_PBE
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potential_xc_beta_ao = potential_sr_xc_beta_ao_PBE
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else if(trim(exchange_functional)=="PBE")then
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potential_xc_alpha_ao = potential_xc_alpha_ao_PBE
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potential_xc_beta_ao = potential_xc_beta_ao_PBE
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else if(exchange_functional.EQ."None")then
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potential_xc_alpha_ao = 0.d0
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potential_xc_beta_ao = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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END_PROVIDER
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