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fixed the ao effective potential in DFT

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This commit is contained in:
Emmanuel Giner 2020-06-08 14:44:10 +02:00
commit f35faaba9c
2 changed files with 8 additions and 16 deletions
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21
src/dft_one_e/effective_pot.irp.f
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@ -54,31 +54,22 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] &BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
implicit none implicit none
integer :: i,j,istate integer :: i,j,istate
effective_one_e_potential = 0.d0 ao_effective_one_e_potential = 0.d0
ao_effective_one_e_potential_without_kin = 0.d0
BEGIN_DOC BEGIN_DOC
! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$ ! Effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$
! !
! on the |MO| basis ! on the |MO| basis
! !
! Taking the expectation value does not provide any energy, but ! Taking the expectation value does not provide any energy, but
! !
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts ! ao_effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
! !
! and it is used in any RS-DFT based calculations ! and it is used in any RS-DFT based calculations
END_DOC END_DOC
do istate = 1, N_states do istate = 1, N_states
do j = 1, mo_num call mo_to_ao(effective_one_e_potential(1,1,istate),mo_num,ao_effective_one_e_potential(1,1,istate),ao_num)
do i = 1, mo_num call mo_to_ao(effective_one_e_potential_without_kin(1,1,istate),mo_num,ao_effective_one_e_potential_without_kin(1,1,istate),ao_num)
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
enddo
enddo
enddo enddo
END_PROVIDER END_PROVIDER

3
src/dft_utils_func/on_top_from_ueg.irp.f
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@ -32,7 +32,8 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
C = 0.08193d0 C = 0.08193d0
D = -0.01277d0 D = -0.01277d0
E = 0.001859d0 E = 0.001859d0
if (dabs(rho) > 1.d-12) then x = -d2*rs
if (dabs(rho) > 1.d-12.and.dabs(x).lt.20.d0) then
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
x = -d2*rs x = -d2*rs
if(dabs(x).lt.50.d0)then if(dabs(x).lt.50.d0)then