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added the possibility to have a pure active space interaction

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This commit is contained in:
Emmanuel Giner 2021-09-13 14:38:00 +02:00
parent 2541f1c38f
commit cbb8d4aa6d
4 changed files with 17 additions and 7 deletions
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2
src/basis_correction/print_routine.irp.f
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@ -38,7 +38,7 @@ subroutine print_basis_correction
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
enddo enddo
else if(mu_of_r_potential.EQ."cas_ful")then else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
print*, '' print*, ''
print*,'Using a CAS-like two-body density to define mu(r)' print*,'Using a CAS-like two-body density to define mu(r)'
print*,'This assumes that the CAS is a qualitative representation of the wave function ' print*,'This assumes that the CAS is a qualitative representation of the wave function '

2
src/mu_of_r/EZFIO.cfg
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@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
[mu_of_r_potential] [mu_of_r_potential]
type: character*(32) type: character*(32)
doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated] doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: hf default: hf

10
src/mu_of_r/basis_def.irp.f
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@ -76,7 +76,11 @@ BEGIN_PROVIDER [integer, n_basis_orb]
! !
! It corresponds to all MOs except those defined as "deleted" ! It corresponds to all MOs except those defined as "deleted"
END_DOC END_DOC
if(mu_of_r_potential == "pure_act")then
n_basis_orb = n_act_orb
else
n_basis_orb = n_all_but_del_orb n_basis_orb = n_all_but_del_orb
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)] BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
@ -89,9 +93,15 @@ BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
! It corresponds to all MOs except those defined as "deleted" ! It corresponds to all MOs except those defined as "deleted"
END_DOC END_DOC
integer :: i integer :: i
if(mu_of_r_potential == "pure_act")then
do i = 1, n_act_orb
list_basis(i) = list_act(i)
enddo
else
do i = 1, n_all_but_del_orb do i = 1, n_all_but_del_orb
list_basis(i) = list_all_but_del_orb(i) list_basis(i) = list_all_but_del_orb(i)
enddo enddo
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)] BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]

2
src/mu_of_r/mu_of_r_conditions.irp.f
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@ -26,7 +26,7 @@
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
if(mu_of_r_potential.EQ."hf")then if(mu_of_r_potential.EQ."hf")then
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint) mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate) mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
else else
print*,'you requested the following mu_of_r_potential' print*,'you requested the following mu_of_r_potential'