dft_utils_one_e
This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations with the LDA and PBE functionals. Therefore, it contains most of the properties which depends on the one-body density and density matrix.
Some interesting quantities you might take a look at:
The LDA and PBE providers for the x/c energies in
e_xc.irp.f
andsr_exc.irp.f
The LDA and PBE providers for the x/c potentials on the AO basis in
pot_ao.irp.f
andsr_pot_ao.irp.f
The \(h_{core}\) energy computed directly with the one-body density matrix in
one_e_energy_dft.irp.f
LDA and PBE short-range functionals subroutines in
exc_sr_lda.irp.f
andexc_sr_pbe.irp.f
Providers
- ao_effective_one_e_potential
File :
dft_utils_one_e/effective_pot.irp.f
double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
ao_effective_one_e_potential(i,j) = \(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)
Needs:
ao_num
effective_one_e_potential
mo_coef
mo_num
n_states
- ao_effective_one_e_potential_without_kin
File :
dft_utils_one_e/effective_pot.irp.f
double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
ao_effective_one_e_potential(i,j) = \(\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle\)
Needs:
ao_num
effective_one_e_potential
mo_coef
mo_num
n_states
- effective_one_e_potential
File :
dft_utils_one_e/effective_pot.irp.f
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
Effective_one_e_potential(i,j) = \(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)
on the MO basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
Needs:
mo_integrals_n_e
mo_kinetic_integrals
mo_num
n_states
potential_c_alpha_mo
potential_x_alpha_mo
short_range_hartree_operator
Needed by:
ao_effective_one_e_potential
- effective_one_e_potential_without_kin
File :
dft_utils_one_e/effective_pot.irp.f
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
Effective_one_e_potential(i,j) = \(\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle\)
on the MO basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
Needs:
mo_integrals_n_e
mo_kinetic_integrals
mo_num
n_states
potential_c_alpha_mo
potential_x_alpha_mo
short_range_hartree_operator
Needed by:
ao_effective_one_e_potential
- energy_sr_c_lda
File :
dft_utils_one_e/sr_exc.irp.f
double precision, allocatable :: energy_sr_x_lda (N_states) double precision, allocatable :: energy_sr_c_lda (N_states)
exchange/correlation energy with the short range lda functional
Needs:
final_grid_points
mu_erf_dft
n_points_final_grid
n_states
one_e_dm_alpha_at_r
- energy_sr_c_pbe
File :
dft_utils_one_e/sr_exc.irp.f
double precision, allocatable :: energy_sr_x_pbe (N_states) double precision, allocatable :: energy_sr_c_pbe (N_states)
exchange/correlation energy with the short range pbe functional
Needs:
final_grid_points
mu_erf_dft
n_points_final_grid
n_states
one_e_dm_and_grad_alpha_in_r
- energy_sr_x_lda
File :
dft_utils_one_e/sr_exc.irp.f
double precision, allocatable :: energy_sr_x_lda (N_states) double precision, allocatable :: energy_sr_c_lda (N_states)
exchange/correlation energy with the short range lda functional
Needs:
final_grid_points
mu_erf_dft
n_points_final_grid
n_states
one_e_dm_alpha_at_r
- energy_sr_x_pbe
File :
dft_utils_one_e/sr_exc.irp.f
double precision, allocatable :: energy_sr_x_pbe (N_states) double precision, allocatable :: energy_sr_c_pbe (N_states)
exchange/correlation energy with the short range pbe functional
Needs:
final_grid_points
mu_erf_dft
n_points_final_grid
n_states
one_e_dm_and_grad_alpha_in_r
- gga_sr_type_functionals:
File :
dft_utils_one_e/utils.irp.f
subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
Needs:
mu_erf_dft
n_states
Called by:
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_pbe_w
energy_sr_x_pbe
energy_x_sr_pbe
Calls:
ec_pbe_sr()
ex_pbe_sr()
grad_rho_ab_to_grad_rho_oc()
rho_ab_to_rho_oc()
v_grad_rho_oc_to_v_grad_rho_ab()
v_rho_oc_to_v_rho_ab()
- gga_type_functionals:
File :
dft_utils_one_e/utils.irp.f
subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
routine that helps in building the x/c potentials on the AO basis for a GGA functional
Needs:
n_states
Called by:
aos_vc_alpha_pbe_w
aos_vxc_alpha_pbe_w
energy_c_pbe
energy_x_pbe
Calls:
ec_pbe_sr()
ex_pbe_sr()
grad_rho_ab_to_grad_rho_oc()
rho_ab_to_rho_oc()
v_grad_rho_oc_to_v_grad_rho_ab()
v_rho_oc_to_v_rho_ab()
- mu_erf_dft
File :
dft_utils_one_e/mu_erf_dft.irp.f
double precision :: mu_erf_dft
range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
Needs:
mu_erf
Needed by:
aos_sr_vc_alpha_lda_w
aos_sr_vc_alpha_pbe_w
aos_sr_vxc_alpha_lda_w
aos_sr_vxc_alpha_pbe_w
energy_c_sr_lda
energy_sr_x_lda
energy_sr_x_pbe
energy_x_sr_lda
energy_x_sr_pbe
- psi_dft_energy_h_core
File :
dft_utils_one_e/one_e_energy_dft.irp.f
double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states)
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
Needs:
elec_alpha_num
elec_beta_num
mo_integrals_n_e
mo_kinetic_integrals
mo_num
n_states
one_e_dm_mo_alpha_for_dft
one_e_dm_mo_beta_for_dft
- psi_dft_energy_kinetic
File :
dft_utils_one_e/one_e_energy_dft.irp.f
double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states)
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
Needs:
elec_alpha_num
elec_beta_num
mo_integrals_n_e
mo_kinetic_integrals
mo_num
n_states
one_e_dm_mo_alpha_for_dft
one_e_dm_mo_beta_for_dft
- psi_dft_energy_nuclear_elec
File :
dft_utils_one_e/one_e_energy_dft.irp.f
double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states)
kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
Needs:
elec_alpha_num
elec_beta_num
mo_integrals_n_e
mo_kinetic_integrals
mo_num
n_states
one_e_dm_mo_alpha_for_dft
one_e_dm_mo_beta_for_dft
- short_range_hartree
File :
dft_utils_one_e/sr_coulomb.irp.f
double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) double precision, allocatable :: short_range_hartree (N_states)
short_range_Hartree_operator(i,j) = \(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)
short_range_Hartree = \(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)
= \(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)
Needs:
mo_integrals_erf_map
mo_integrals_map
mo_num
mo_two_e_integrals_erf_in_map
mo_two_e_integrals_in_map
n_states
one_e_dm_average_mo_for_dft
one_e_dm_mo_for_dft
Needed by:
effective_one_e_potential
trace_v_xc
- short_range_hartree_operator
File :
dft_utils_one_e/sr_coulomb.irp.f
double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) double precision, allocatable :: short_range_hartree (N_states)
short_range_Hartree_operator(i,j) = \(\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}\)
short_range_Hartree = \(1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)\)
= \(1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}\)
Needs:
mo_integrals_erf_map
mo_integrals_map
mo_num
mo_two_e_integrals_erf_in_map
mo_two_e_integrals_in_map
n_states
one_e_dm_average_mo_for_dft
one_e_dm_mo_for_dft
Needed by:
effective_one_e_potential
trace_v_xc
Subroutines / functions
- berf:
File :
dft_utils_one_e/exc_sr_lda.irp.f
function berf(a)
- dberfda:
File :
dft_utils_one_e/exc_sr_lda.irp.f
function dberfda(a)
- dpol:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function dpol(rs)
- dpold:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function dpold(rs)
- dpoldd:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function dpoldd(rs)
- ec_lda:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b)
Called by:
ec_pbe_only()
ec_pbe_sr()
energy_c_lda
Calls:
ecpw()
- ec_lda_sr:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b)
Called by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
ec_pbe_only()
ec_pbe_sr()
energy_c_sr_lda
energy_sr_x_lda
Calls:
ecorrlr()
ecpw()
vcorrlr()
- ec_only_lda_sr:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec)
Calls:
ecorrlr()
ecpw()
- ec_pbe_only:
File :
dft_utils_one_e/exc_sr_pbe.irp.f
subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)
Short-range pbe correlation energy functional for erf interaction
input : ==========
mu = range separated parameter
rhoc, rhoo = total density and spin density
sigmacc = square of the gradient of the total density
sigmaco = square of the gradient of the spin density
sigmaoo = scalar product between the gradient of the total density and the one of the spin density
output: ==========
ec = correlation energy
Calls:
ec_lda()
ec_lda_sr()
- ec_pbe_sr:
File :
dft_utils_one_e/exc_sr_pbe.irp.f
subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
Short-range pbe correlation energy functional for erf interaction
input : ==========
mu = range separated parameter
rhoc, rhoo = total density and spin density
sigmacc = square of the gradient of the total density
sigmaco = square of the gradient of the spin density
sigmaoo = scalar product between the gradient of the total density and the one of the spin density
output: ==========
ec = correlation energy
all variables v** are energy derivatives with respect to components of the density
vrhoc = derivative with respect to the total density
vrhoo = derivative with respect to spin density
vsigmacc = derivative with respect to the square of the gradient of the total density
vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities
vsigmaoo = derivative with respect to the square of the gradient of the psin density
Called by:
gga_sr_type_functionals()
gga_type_functionals()
Calls:
ec_lda()
ec_lda_sr()
- ecorrlr:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ecorrlr(rs,z,mu,eclr)
Called by:
ec_lda_sr()
ec_only_lda_sr()
Calls:
ecpw()
- ecpw:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd)
Called by:
ec_lda()
ec_lda_sr()
ec_only_lda_sr()
ecorrlr()
vcorrlr()
Calls:
gpw()
- ex_lda:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b)
Called by:
energy_x_lda
- ex_lda_sr:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
Called by:
aos_sr_vc_alpha_lda_w
aos_sr_vxc_alpha_lda_w
aos_vc_alpha_lda_w
aos_vxc_alpha_lda_w
energy_sr_x_lda
energy_x_sr_lda
ex_pbe_sr()
ex_pbe_sr_only()
- ex_pbe_sr:
File :
dft_utils_one_e/exc_sr_pbe.irp.f
subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b)
mu = range separation parameter rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at the density and corresponding gradients of the density vx_rho_a = d ex / d rho_a vx_rho_b = d ex / d rho_b vx_grd_rho_a_2 = d ex / d grd_rho_a_2 vx_grd_rho_b_2 = d ex / d grd_rho_b_2 vx_grd_rho_a_b = d ex / d grd_rho_a_b
Called by:
gga_sr_type_functionals()
gga_type_functionals()
Calls:
ex_lda_sr()
- ex_pbe_sr_only:
File :
dft_utils_one_e/exc_sr_pbe.irp.f
subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex)
rho_a = density alpha rho_b = density beta grd_rho_a_2 = (gradient rho_a)^2 grd_rho_b_2 = (gradient rho_b)^2 grd_rho_a_b = (gradient rho_a).(gradient rho_b) ex = exchange energy density at point r
Calls:
ex_lda_sr()
- g0d:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function g0d(rs)
- g0dd:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function g0dd(rs)
- g0f:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function g0f(x)
- gpw:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd)
Called by:
ecpw()
- grad_rho_ab_to_grad_rho_oc:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c)
Called by:
gga_sr_type_functionals()
gga_type_functionals()
- qrpa:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function Qrpa(x)
- qrpad:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function Qrpad(x)
- qrpadd:
File :
dft_utils_one_e/exc_sr_lda.irp.f
double precision function Qrpadd(x)
- rho_ab_to_rho_oc:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
Called by:
gga_sr_type_functionals()
gga_type_functionals()
- rho_oc_to_rho_ab:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)
- v_grad_rho_oc_to_v_grad_rho_ab:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
Called by:
gga_sr_type_functionals()
gga_type_functionals()
- v_rho_ab_to_v_rho_oc:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)
- v_rho_oc_to_v_rho_ab:
File :
dft_utils_one_e/rho_ab_to_rho_tot.irp.f
subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
Called by:
gga_sr_type_functionals()
gga_type_functionals()
- vcorrlr:
File :
dft_utils_one_e/exc_sr_lda.irp.f
subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
Called by:
ec_lda_sr()
Calls:
ecpw()