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removed nan in density_for_dft when no beta electrons

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bpradines 2021-03-30 14:58:21 +02:00
parent c1669181b2
commit 1935cc845e
1 changed files with 15 additions and 5 deletions
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20
src/density_for_dft/density_for_dft.irp.f
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@ -41,7 +41,11 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate) elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
enddo enddo
elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate) elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate) if( dabs(elec_alpha_valence(istate)) .lt.1.d-12)then
one_e_dm_mo_alpha_for_dft = 0.d0
else
one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
endif
enddo enddo
endif endif
@ -55,6 +59,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density ! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
END_DOC END_DOC
double precision :: delta_beta(mo_num,mo_num,N_states) double precision :: delta_beta(mo_num,mo_num,N_states)
one_e_dm_mo_beta_for_dft = 0.d0
if(density_for_dft .EQ. "damping_rs_dft")then if(density_for_dft .EQ. "damping_rs_dft")then
delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
@ -73,6 +78,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:) one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
endif endif
if(no_core_density)then if(no_core_density)then
integer :: ii,i,j integer :: ii,i,j
do ii = 1, n_core_orb do ii = 1, n_core_orb
@ -82,17 +88,21 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0 one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
enddo enddo
enddo enddo
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
integer :: istate
if(normalize_dm)then if(normalize_dm)then
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
elec_beta_frozen_num = elec_beta_num - n_core_orb elec_beta_frozen_num = elec_beta_num - n_core_orb
elec_beta_valence = 0.d0 elec_beta_valence = 0.d0
integer :: istate
do istate = 1, N_states do istate = 1, N_states
do i = 1, mo_num do i = 1, mo_num
elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate) elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
enddo enddo
elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate) if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate) one_e_dm_mo_beta_for_dft = 0.d0
else
elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
endif
enddo enddo
endif endif
endif endif