mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
removed nan in density_for_dft when no beta electrons
This commit is contained in:
parent
c1669181b2
commit
1935cc845e
@ -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)
|
||||
enddo
|
||||
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
|
||||
|
||||
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
|
||||
END_DOC
|
||||
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
|
||||
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
|
||||
@ -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(:,:)
|
||||
endif
|
||||
|
||||
|
||||
if(no_core_density)then
|
||||
integer :: ii,i,j
|
||||
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
|
||||
enddo
|
||||
enddo
|
||||
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
|
||||
integer :: istate
|
||||
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_valence = 0.d0
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
|
||||
enddo
|
||||
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)
|
||||
if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
|
||||
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
|
||||
endif
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user