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minor modifs

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eginer 2024-12-20 16:08:43 +01:00
parent e0d93d193b
commit cf64024884
3 changed files with 6 additions and 4 deletions
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2
plugins/local/ao_extra_basis/EZFIO.cfg
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@ -94,7 +94,7 @@ interface: ezfio, provider
[ao_extra_one_e_dm]
type: double precision
doc: reduced density matrix on the ao extra basis
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_num)
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_num,1)
interface: ezfio, provider
[ao_extra_center]

2
plugins/local/ao_extra_basis/density_extra.irp.f
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@ -14,7 +14,7 @@ BEGIN_PROVIDER [ double precision, effective_ao_extra_dm, (ao_extra_num, ao_extr
integer :: i,j
do i = 1, ao_extra_num
do j = 1, ao_extra_num
effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) &
effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) &
* inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i)
enddo
enddo

6
src/ao_extra_basis/density_extra.irp.f
View File

@ -14,8 +14,10 @@ BEGIN_PROVIDER [ double precision, effective_ao_extra_dm, (ao_extra_num, ao_extr
integer :: i,j
do i = 1, ao_extra_num
do j = 1, ao_extra_num
effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) &
* inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i)
! it is assumed that you wish to take the ground state density and therefore the "1" last entry
effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) &
* ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) & ! purely uncontracted 1s functions
* inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i) ! normalization factors and other stuffs
enddo
enddo