mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Merge pull request #261 from Ydrnan/dev-stable-properties
Molecular properties
This commit is contained in:
GitHub
commit
55aa197844
@ -3,3 +3,4 @@ zmq
|
||||
mpi
|
||||
iterations
|
||||
csf
|
||||
mol_properties
|
||||
|
||||
@ -108,6 +108,7 @@ subroutine run_cipsi
|
||||
|
||||
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
|
||||
call print_extrapolated_energy()
|
||||
call print_mol_properties()
|
||||
N_iter += 1
|
||||
|
||||
if (qp_stop()) exit
|
||||
@ -156,6 +157,7 @@ subroutine run_cipsi
|
||||
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
|
||||
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
|
||||
call print_extrapolated_energy()
|
||||
call print_mol_properties()
|
||||
endif
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
|
||||
@ -98,6 +98,7 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
|
||||
call print_extrapolated_energy()
|
||||
call print_mol_properties()
|
||||
N_iter += 1
|
||||
|
||||
if (qp_stop()) exit
|
||||
@ -136,6 +137,7 @@ subroutine run_stochastic_cipsi
|
||||
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
||||
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
|
||||
call print_extrapolated_energy()
|
||||
call print_mol_properties()
|
||||
endif
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
|
||||
23
src/mol_properties/EZFIO.cfg
Normal file
23
src/mol_properties/EZFIO.cfg
Normal file
@ -0,0 +1,23 @@
|
||||
[print_all_transitions]
|
||||
type: logical
|
||||
doc: If true, print the transition between all the states
|
||||
interface: ezfio,provider,ocaml
|
||||
default: false
|
||||
|
||||
[calc_dipole_moment]
|
||||
type: logical
|
||||
doc: If true, the electric dipole moment will be computed
|
||||
interface: ezfio,provider,ocaml
|
||||
default: false
|
||||
|
||||
[calc_tr_dipole_moment]
|
||||
type: logical
|
||||
doc: If true and N_states > 1, the transition electric dipole moment will be computed
|
||||
interface: ezfio,provider,ocaml
|
||||
default: false
|
||||
|
||||
[calc_osc_str]
|
||||
type: logical
|
||||
doc: If true and N_states > 1, the oscillator strength will be computed
|
||||
interface: ezfio,provider,ocaml
|
||||
default: false
|
||||
2
src/mol_properties/NEED
Normal file
2
src/mol_properties/NEED
Normal file
@ -0,0 +1,2 @@
|
||||
determinants
|
||||
davidson_undressed
|
||||
25
src/mol_properties/README.md
Normal file
25
src/mol_properties/README.md
Normal file
@ -0,0 +1,25 @@
|
||||
# Molecular properties
|
||||
|
||||
Available quantities:
|
||||
- Electric dipole moment
|
||||
- Electric transition dipole moment
|
||||
- Oscillator strength
|
||||
|
||||
They are not computed by default. To compute them:
|
||||
```
|
||||
qp set mol_properties calc_dipole_moment true
|
||||
qp set mol_properties calc_tr_dipole_moment true
|
||||
qp set mol_properties calc_osc_str true
|
||||
```
|
||||
If you are interested in transitions between two excited states:
|
||||
```
|
||||
qp set mol_properties print_all_transitions true
|
||||
```
|
||||
They can be obtained by running
|
||||
```
|
||||
qp run properties
|
||||
```
|
||||
or at each step of a cipsi calculation with
|
||||
```
|
||||
qp run fci
|
||||
```
|
||||
13
src/mol_properties/ci_energy_no_diag.irp.f
Normal file
13
src/mol_properties/ci_energy_no_diag.irp.f
Normal file
@ -0,0 +1,13 @@
|
||||
BEGIN_PROVIDER [double precision, ci_energy_no_diag, (N_states) ]
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! CI energy from density matrices and integrals
|
||||
! Avoid the rediagonalization for ci_energy
|
||||
END_DOC
|
||||
|
||||
ci_energy_no_diag = psi_energy + nuclear_repulsion
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
30
src/mol_properties/mo_deriv_1.irp.f
Normal file
30
src/mol_properties/mo_deriv_1.irp.f
Normal file
@ -0,0 +1,30 @@
|
||||
BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_num,mo_num)]
|
||||
BEGIN_DOC
|
||||
! array of the integrals of MO_i * d/dx MO_j
|
||||
! array of the integrals of MO_i * d/dy MO_j
|
||||
! array of the integrals of MO_i * d/dz MO_j
|
||||
END_DOC
|
||||
implicit none
|
||||
|
||||
call ao_to_mo( &
|
||||
ao_deriv_1_x, &
|
||||
size(ao_deriv_1_x,1), &
|
||||
mo_deriv_1_x, &
|
||||
size(mo_deriv_1_x,1) &
|
||||
)
|
||||
call ao_to_mo( &
|
||||
ao_deriv_1_y, &
|
||||
size(ao_deriv_1_y,1), &
|
||||
mo_deriv_1_y, &
|
||||
size(mo_deriv_1_y,1) &
|
||||
)
|
||||
call ao_to_mo( &
|
||||
ao_deriv_1_z, &
|
||||
size(ao_deriv_1_z,1), &
|
||||
mo_deriv_1_z, &
|
||||
size(mo_deriv_1_z,1) &
|
||||
)
|
||||
|
||||
END_PROVIDER
|
||||
69
src/mol_properties/multi_s_deriv_1.irp.f
Normal file
69
src/mol_properties/multi_s_deriv_1.irp.f
Normal file
@ -0,0 +1,69 @@
|
||||
BEGIN_PROVIDER [double precision, multi_s_deriv_1, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_x_deriv_1, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_y_deriv_1, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_z_deriv_1, (N_states, N_states)]
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Providers for :
|
||||
! <Psi_m|v_x|Psi_n>
|
||||
! <Psi_m|v_y|Psi_n>
|
||||
! <Psi_m|v_z|Psi_n>
|
||||
! ||v|| = sqrt(v_x^2 + v_y^2 + v_z^2)
|
||||
! v_x = d/dx
|
||||
! Cf. multi_s_dipole_moment for the equations
|
||||
END_DOC
|
||||
|
||||
integer :: istate,jstate ! States
|
||||
integer :: i,j ! general spatial MOs
|
||||
double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
|
||||
|
||||
multi_s_x_deriv_1 = 0.d0
|
||||
multi_s_y_deriv_1 = 0.d0
|
||||
multi_s_z_deriv_1 = 0.d0
|
||||
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i)
|
||||
multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i)
|
||||
multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Nuclei part
|
||||
nuclei_part_x = 0.d0
|
||||
nuclei_part_y = 0.d0
|
||||
nuclei_part_z = 0.d0
|
||||
|
||||
do i = 1,nucl_num
|
||||
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
||||
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
||||
nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
|
||||
enddo
|
||||
|
||||
! Only if istate = jstate, otherwise 0 by the orthogonality of the states
|
||||
do istate = 1, N_states
|
||||
multi_s_x_deriv_1(istate,istate) += nuclei_part_x
|
||||
multi_s_y_deriv_1(istate,istate) += nuclei_part_y
|
||||
multi_s_z_deriv_1(istate,istate) += nuclei_part_z
|
||||
enddo
|
||||
|
||||
! d = <Psi|r|Psi>
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
multi_s_deriv_1(istate,jstate) = &
|
||||
dsqrt(multi_s_x_deriv_1(istate,jstate)**2 &
|
||||
+ multi_s_y_deriv_1(istate,jstate)**2 &
|
||||
+ multi_s_z_deriv_1(istate,jstate)**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
93
src/mol_properties/multi_s_dipole_moment.irp.f
Normal file
93
src/mol_properties/multi_s_dipole_moment.irp.f
Normal file
@ -0,0 +1,93 @@
|
||||
! Providers for the dipole moments along x,y,z and the total dipole
|
||||
! moments.
|
||||
|
||||
! The dipole moment along the x axis is:
|
||||
! \begin{align*}
|
||||
! \mu_x = < \Psi_m | \sum_i x_i + \sum_A Z_A R_A | \Psi_n >
|
||||
! \end{align*}
|
||||
! where $i$ is used for the electrons and $A$ for the nuclei.
|
||||
! $Z_A$ the charge of the nucleus $A$ and $R_A$ its position in the
|
||||
! space.
|
||||
|
||||
! And it can be computed using the (transition, if n /= m) density
|
||||
! matrix as a expectation value
|
||||
! \begin{align*}
|
||||
! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} < \phi_p | x | \phi_p >
|
||||
! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} < \phi_p | x | \phi_q > + < \Psi_m | \sum_A Z_A R_A | \Psi_n >
|
||||
! \end{align*}
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment, (N_states, N_states)]
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Providers for :
|
||||
! <\Psi_m|\mu_x|\Psi_n>
|
||||
! <\Psi_m|\mu_y|\Psi_n>
|
||||
! <\Psi_m|\mu_z|\Psi_n>
|
||||
! ||\mu|| = \sqrt{\mu_x^2 + \mu_y^2 + \mu_z^2}
|
||||
!
|
||||
! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} \bra{\phi_p} x \ket{\phi_p}
|
||||
! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} \bra{\phi_p} x \ket{\phi_q}
|
||||
! \Psi: wf
|
||||
! n,m indexes for the states
|
||||
! p,q: general spatial MOs
|
||||
! gamma^{nm}: density matrix \bra{\Psi^n} a^{\dagger}_a a_i \ket{\Psi^m}
|
||||
END_DOC
|
||||
|
||||
integer :: istate,jstate ! States
|
||||
integer :: i,j ! general spatial MOs
|
||||
double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
|
||||
|
||||
multi_s_x_dipole_moment = 0.d0
|
||||
multi_s_y_dipole_moment = 0.d0
|
||||
multi_s_z_dipole_moment = 0.d0
|
||||
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Nuclei part
|
||||
nuclei_part_x = 0.d0
|
||||
nuclei_part_y = 0.d0
|
||||
nuclei_part_z = 0.d0
|
||||
|
||||
do i = 1,nucl_num
|
||||
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
||||
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
||||
nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
|
||||
enddo
|
||||
|
||||
! Only if istate = jstate, otherwise 0 by the orthogonality of the states
|
||||
do istate = 1, N_states
|
||||
multi_s_x_dipole_moment(istate,istate) += nuclei_part_x
|
||||
multi_s_y_dipole_moment(istate,istate) += nuclei_part_y
|
||||
multi_s_z_dipole_moment(istate,istate) += nuclei_part_z
|
||||
enddo
|
||||
|
||||
! d = <Psi|r|Psi>
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
multi_s_dipole_moment(istate,jstate) = &
|
||||
dsqrt(multi_s_x_dipole_moment(istate,jstate)**2 &
|
||||
+ multi_s_y_dipole_moment(istate,jstate)**2 &
|
||||
+ multi_s_z_dipole_moment(istate,jstate)**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
24
src/mol_properties/print_mol_properties.irp.f
Normal file
24
src/mol_properties/print_mol_properties.irp.f
Normal file
@ -0,0 +1,24 @@
|
||||
subroutine print_mol_properties()
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Run the propertie calculations
|
||||
END_DOC
|
||||
|
||||
! Electric dipole moment
|
||||
if (calc_dipole_moment) then
|
||||
call print_dipole_moment
|
||||
endif
|
||||
|
||||
! Transition electric dipole moment
|
||||
if (calc_tr_dipole_moment .and. N_states > 1) then
|
||||
call print_transition_dipole_moment
|
||||
endif
|
||||
|
||||
! Oscillator strength
|
||||
if (calc_osc_str .and. N_states > 1) then
|
||||
call print_oscillator_strength
|
||||
endif
|
||||
|
||||
end
|
||||
194
src/mol_properties/print_properties.irp.f
Normal file
194
src/mol_properties/print_properties.irp.f
Normal file
@ -0,0 +1,194 @@
|
||||
! Dipole moments
|
||||
|
||||
! Provided
|
||||
! | N_states | integer | Number of states |
|
||||
! | multi_s_x_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along x axis |
|
||||
! | multi_s_y_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along y axis |
|
||||
! | multi_s_z_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along z axis |
|
||||
! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
|
||||
|
||||
|
||||
subroutine print_dipole_moment
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! To print the dipole moment ||<\Psi_i|µ|\Psi_i>|| and its x,y,z components
|
||||
END_DOC
|
||||
|
||||
integer :: istate
|
||||
double precision, allocatable :: d(:), d_x(:), d_y(:), d_z(:)
|
||||
|
||||
allocate(d(N_states),d_x(N_states),d_y(N_states),d_z(N_states))
|
||||
|
||||
do istate = 1, N_states
|
||||
d_x(istate) = multi_s_x_dipole_moment(istate,istate)
|
||||
d_y(istate) = multi_s_y_dipole_moment(istate,istate)
|
||||
d_z(istate) = multi_s_z_dipole_moment(istate,istate)
|
||||
d(istate) = multi_s_dipole_moment(istate,istate)
|
||||
enddo
|
||||
|
||||
! Atomic units
|
||||
print*,''
|
||||
print*,'# Dipoles:'
|
||||
print*,'=============================================='
|
||||
print*,' Dipole moments (au)'
|
||||
print*,' State X Y Z ||µ||'
|
||||
|
||||
do istate = 1, N_states
|
||||
write(*,'(I5,4(F12.6))') (istate-1), d_x(istate), d_y(istate), d_z(istate), d(istate)
|
||||
enddo
|
||||
|
||||
! Debye
|
||||
print*,''
|
||||
print*,' Dipole moments (D)'
|
||||
print*,' State X Y Z ||µ||'
|
||||
|
||||
do istate = 1, N_states
|
||||
write(*,'(I5,4(F12.6))') (istate-1), d_x(istate)*au_to_D, d_y(istate)*au_to_D, d_z(istate)*au_to_D, d(istate)*au_to_D
|
||||
enddo
|
||||
|
||||
print*,'=============================================='
|
||||
print*,''
|
||||
|
||||
deallocate(d,d_x,d_y,d_z)
|
||||
|
||||
end
|
||||
|
||||
! Transition dipole moments
|
||||
|
||||
! Provided
|
||||
! | N_states | integer | Number of states |
|
||||
! | multi_s_x_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along x axis |
|
||||
! | multi_s_y_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along y axis |
|
||||
! | multi_s_z_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along z axis |
|
||||
! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
|
||||
|
||||
|
||||
subroutine print_transition_dipole_moment
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! To print the transition dipole moment ||<\Psi_i|µ|\Psi_j>|| and its components along x, y and z
|
||||
END_DOC
|
||||
|
||||
integer :: istate,jstate, n_states_print
|
||||
double precision :: f, d, d_x, d_y, d_z, dip_str
|
||||
|
||||
if (N_states == 1 .or. N_det == 1) then
|
||||
return
|
||||
endif
|
||||
|
||||
print*,''
|
||||
print*,'# Transition dipoles:'
|
||||
print*,'=============================================='
|
||||
print*,' Transition dipole moments (au)'
|
||||
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
|
||||
|
||||
if (print_all_transitions) then
|
||||
n_states_print = N_states
|
||||
else
|
||||
n_states_print = 1
|
||||
endif
|
||||
|
||||
do jstate = 1, n_states_print !N_states
|
||||
do istate = jstate + 1, N_states
|
||||
d_x = multi_s_x_dipole_moment(istate,jstate)
|
||||
d_y = multi_s_y_dipole_moment(istate,jstate)
|
||||
d_z = multi_s_z_dipole_moment(istate,jstate)
|
||||
dip_str = d_x**2 + d_y**2 + d_z**2
|
||||
d = multi_s_dipole_moment(istate,jstate)
|
||||
f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||
write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,''
|
||||
print*,' Transition dipole moments (D)'
|
||||
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
|
||||
|
||||
do jstate = 1, n_states_print !N_states
|
||||
do istate = jstate + 1, N_states
|
||||
d_x = multi_s_x_dipole_moment(istate,jstate) * au_to_D
|
||||
d_y = multi_s_y_dipole_moment(istate,jstate) * au_to_D
|
||||
d_z = multi_s_z_dipole_moment(istate,jstate) * au_to_D
|
||||
d = multi_s_dipole_moment(istate,jstate)
|
||||
dip_str = d_x**2 + d_y**2 + d_z**2
|
||||
f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||
d = multi_s_dipole_moment(istate,jstate) * au_to_D
|
||||
write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f
|
||||
enddo
|
||||
enddo
|
||||
print*,'=============================================='
|
||||
print*,''
|
||||
|
||||
end
|
||||
|
||||
! Oscillator strengths
|
||||
|
||||
! Provided
|
||||
! | N_states | integer | Number of states |
|
||||
! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
|
||||
! | multi_s_deriv1_moment(N_states,N_states) | double precision | Total (transition) ... |
|
||||
! | ci_energy_no_diag(N_states) | double precision | CI energy of each state |
|
||||
|
||||
! Internal
|
||||
! | f_l | double precision | Oscillator strength in length gauge |
|
||||
! | f_v | double precision | Oscillator strength in velocity gauge |
|
||||
! | f_m | double precision | Oscillator strength in mixed gauge |
|
||||
! | n_states_print | integer | Number of printed states |
|
||||
|
||||
|
||||
subroutine print_oscillator_strength
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! https://doi.org/10.1016/j.cplett.2004.03.126
|
||||
! Oscillator strength in:
|
||||
! - length gauge, f^l_{ij} = 2/3 (E_i - E_j) <\Psi_i|r|\Psi_j> <\Psi_j|r|\Psi_i>
|
||||
! - velocity gauge, f^v_{ij} = 2/3 (E_i - E_j)^(-1) <\Psi_i|v|\Psi_j> <\Psi_j|v|\Psi_i>
|
||||
! - mixed gauge, f^m_{ij} = -2i/3 <\Psi_i|r|\Psi_j> <\Psi_j|v|\Psi_i>
|
||||
END_DOC
|
||||
|
||||
integer :: istate,jstate,k, n_states_print
|
||||
double precision :: f_l,f_v,f_m,d,v
|
||||
|
||||
if (N_states == 1 .or. N_det == 1) then
|
||||
return
|
||||
endif
|
||||
|
||||
print*,''
|
||||
print*,'# Oscillator strength:'
|
||||
print*,'=============================================='
|
||||
|
||||
if (print_all_transitions) then
|
||||
n_states_print = N_states
|
||||
else
|
||||
n_states_print = 1
|
||||
endif
|
||||
|
||||
write(*,'(A103)') ' Oscillator strength in length gauge (f_l), velocity gauge (f_v) and mixed length-velocity gauge (f_m)'
|
||||
do jstate = 1, n_states_print !N_states
|
||||
do istate = jstate + 1, N_states
|
||||
d = multi_s_dipole_moment(istate,jstate)
|
||||
v = multi_s_deriv_1(istate,jstate)
|
||||
! Length gauge
|
||||
f_l = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||
! Velocity gauge
|
||||
f_v = 2d0/3d0 * v * v * 1d0/dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||
! Mixed gauge
|
||||
f_m = 2d0/3d0 * d * v
|
||||
|
||||
write(*,'(A19,I3,A9,F10.6,A5,F7.1,A10,F9.6,A6,F9.6,A6,F9.6,A8,F7.3)') ' # Transition n.', (istate-1), ': Excit.=', dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*ha_to_ev, &
|
||||
' eV ( ',dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*Ha_to_nm,' nm), f_l=',f_l, ', f_v=', f_v, ', f_m=', f_m, ', <S^2>=', s2_values(istate)
|
||||
!write(*,'(I4,I4,A4,I3,A6,F6.1,A6,F6.1)') (istate-1), (jstate-1), ' ->', (istate-1), ', %T1=', percent_exc(2,istate), ', %T2=',percent_exc(3,istate)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'=============================================='
|
||||
print*,''
|
||||
|
||||
end
|
||||
14
src/mol_properties/properties.irp.f
Normal file
14
src/mol_properties/properties.irp.f
Normal file
@ -0,0 +1,14 @@
|
||||
program mol_properties
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Calculation of the properties
|
||||
END_DOC
|
||||
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
call print_mol_properties()
|
||||
|
||||
end
|
||||
@ -1,22 +1,32 @@
|
||||
BEGIN_PROVIDER [double precision, ha_to_ev]
|
||||
&BEGIN_PROVIDER [double precision, au_to_D]
|
||||
&BEGIN_PROVIDER [double precision, planck_cte]
|
||||
&BEGIN_PROVIDER [double precision, light_speed]
|
||||
&BEGIN_PROVIDER [double precision, Ha_to_J]
|
||||
&BEGIN_PROVIDER [double precision, Ha_to_nm]
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Converstion from Hartree to eV
|
||||
! Some conversion between different units
|
||||
END_DOC
|
||||
|
||||
ha_to_ev = 27.211396641308d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, au_to_D]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Converstion from au to Debye
|
||||
END_DOC
|
||||
! Hartree to eV
|
||||
Ha_to_eV = 27.211396641308d0
|
||||
|
||||
! au to Debye
|
||||
au_to_D = 2.5415802529d0
|
||||
|
||||
END_PROVIDER
|
||||
! Planck's constant in SI units
|
||||
planck_cte = 6.62606957d-34
|
||||
|
||||
! Light speed in SI units
|
||||
light_speed = 2.99792458d10
|
||||
|
||||
! Hartree to Joule
|
||||
Ha_to_J = 4.35974434d-18
|
||||
|
||||
! Hartree to nm
|
||||
Ha_to_nm = 1d9 * (planck_cte * light_speed) / Ha_to_J
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user