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added new mu(r) jastrow

This commit is contained in:
eginer 2023-05-24 11:06:00 +02:00
parent fd051ae020
commit 4d9cdf9df1
2 changed files with 172 additions and 1 deletions

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@ -187,6 +187,19 @@ end function j12_mu
subroutine grad1_j12_mu(r1, r2, grad) subroutine grad1_j12_mu(r1, r2, grad)
BEGIN_DOC
! gradient of j(mu(r1,r2),r12) form of jastrow.
!
! if mu(r1,r2) = cst ---> j1b_type < 200 and
!
! d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
!
! if mu(r1,r2) /= cst ---> 200 < j1b_type < 300 and
!
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
!
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
END_DOC
include 'constants.include.F' include 'constants.include.F'
implicit none implicit none
@ -515,6 +528,9 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
double precision :: r(3) double precision :: r(3)
double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1) double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
double precision :: dm_tot, tmp1, tmp2, tmp3 double precision :: dm_tot, tmp1, tmp2, tmp3
double precision :: rho1, grad_rho1(3),rho2,rho_tot,inv_rho_tot
double precision :: f_rho1, f_rho2, d_drho_f_rho1
double precision :: d_dx1_f_rho1(3),d_dx_rho_f_rho(3),nume
if(j1b_type .eq. 200) then if(j1b_type .eq. 200) then
@ -578,8 +594,84 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_der(2) = tmp3 * (grad_dm_a(2,1) + grad_dm_b(2,1)) mu_der(2) = tmp3 * (grad_dm_a(2,1) + grad_dm_b(2,1))
mu_der(3) = tmp3 * (grad_dm_a(3,1) + grad_dm_b(3,1)) mu_der(3) = tmp3 * (grad_dm_a(3,1) + grad_dm_b(3,1))
else elseif(j1b_type .eq. 202) then
! mu(r1,r2) = {rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]} / RHO
!
! RHO = rho(r1) + rho(r2)
!
! f[rho] = alpha rho^beta + mu0 exp(-rho)
!
! d/dx1 mu(r1,r2) = 1/RHO^2 * {RHO * d/dx1 (rho(r1) f[rho(r1)])
! - d/dx1 rho(r1) * [rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]] }
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) - mu0 exp(-rho(r1))] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf * exp(-rho)
call get_all_f_rho(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
nume = rho1 * f_rho1 + rho2 * f_rho2
mu_val = nume * inv_rho_tot
mu_der(1:3) = inv_rho_tot*inv_rho_tot * (rho_tot * d_dx_rho_f_rho(1:3) - grad_rho1(1:3) * nume)
elseif(j1b_type .eq. 203) then
! mu(r1,r2) = {rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]} / RHO
!
! RHO = rho(r1) + rho(r2)
!
! f[rho] = alpha rho^beta + mu0
!
! d/dx1 mu(r1,r2) = 1/RHO^2 * {RHO * d/dx1 (rho(r1) f[rho(r1)])
! - d/dx1 rho(r1) * [rho(r1) f[rho(r1)] + rho(r2) f[rho(r2)]] }
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) ] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf
call get_all_f_rho_simple(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
nume = rho1 * f_rho1 + rho2 * f_rho2
mu_val = nume * inv_rho_tot
mu_der(1:3) = inv_rho_tot*inv_rho_tot * (rho_tot * d_dx_rho_f_rho(1:3) - grad_rho1(1:3) * nume)
elseif(j1b_type .eq. 204) then
! mu(r1,r2) = 1/2 * (f[rho(r1)] + f[rho(r2)]}
!
! f[rho] = alpha rho^beta + mu0
!
! d/dx1 mu(r1,r2) = 1/2 * d/dx1 (rho(r1) f[rho(r1)])
!
! d/dx1 f[rho(r1)] = [0.5 alpha / sqrt(rho(r1)) ] (d rho(r1) / dx1)
!
! d/dx1 (rho(r1) f[rho(r1)] = rho(r1) * d/dx1 f[rho(r1)] + f[rho(r1)] * d/dx1 rho(r1)
!!!!!!!!! rho1,rho2,rho1+rho2
call get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
rho_tot = rho1 + rho2
if(rho_tot.lt.1.d-10)rho_tot = 1.d-10
inv_rho_tot = 1.d0/rho_tot
! f(rho) = mu_r_ct * rho**beta_rho_power + mu_erf
call get_all_f_rho_simple(rho1,rho2,mu_r_ct,mu_erf,beta_rho_power,f_rho1,d_drho_f_rho1,f_rho2)
d_dx1_f_rho1(1:3) = d_drho_f_rho1 * grad_rho1(1:3)
d_dx_rho_f_rho(1:3) = rho1 * d_dx1_f_rho1(1:3) + f_rho1 * grad_rho1(1:3)
mu_val = 0.5d0 * ( f_rho1 + f_rho2)
mu_der(1:3) = d_dx_rho_f_rho(1:3)
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet' print *, ' j1b_type = ', j1b_type, 'not implemented yet'
stop stop
@ -684,3 +776,76 @@ end function j12_mu_square
! --- ! ---
subroutine f_mu_and_deriv_mu(rho,alpha,mu0,beta,f_mu,d_drho_f_mu)
implicit none
BEGIN_DOC
! function giving mu as a function of rho
!
! f_mu = alpha * rho**beta + mu0 * exp(-rho)
!
! and its derivative with respect to rho d_drho_f_mu
END_DOC
double precision, intent(in) :: rho,alpha,mu0,beta
double precision, intent(out) :: f_mu,d_drho_f_mu
f_mu = alpha * (rho)**beta + mu0 * dexp(-rho)
d_drho_f_mu = alpha * beta * rho**(beta-1.d0) - mu0 * dexp(-rho)
end
subroutine get_all_rho_grad_rho(r1,r2,rho1,rho2,grad_rho1)
implicit none
BEGIN_DOC
! returns the density in r1,r2 and grad_rho at r1
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: grad_rho1(3),rho1,rho2
double precision :: dm_a(1), dm_b(1), grad_dm_a(3,1), grad_dm_b(3,1)
call density_and_grad_alpha_beta(r1, dm_a, dm_b, grad_dm_a, grad_dm_b)
rho1 = dm_a(1) + dm_b(1)
grad_rho1(1:3) = grad_dm_a(1:3,1) + grad_dm_b(1:3,1)
call density_and_grad_alpha_beta(r2, dm_a, dm_b, grad_dm_a, grad_dm_b)
rho2 = dm_a(1) + dm_b(1)
end
subroutine get_all_f_rho(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_rho2)
implicit none
BEGIN_DOC
! returns the values f(mu(r1)), f(mu(r2)) and d/drho(1) f(mu(r1))
END_DOC
double precision, intent(in) :: rho1,rho2,alpha,mu0,beta
double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2
double precision :: tmp
call f_mu_and_deriv_mu(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1)
call f_mu_and_deriv_mu(rho2,alpha,mu0,beta,f_rho2,tmp)
end
subroutine get_all_f_rho_simple(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_rho2)
implicit none
BEGIN_DOC
! returns the values f(mu(r1)), f(mu(r2)) and d/drho(1) f(mu(r1))
END_DOC
double precision, intent(in) :: rho1,rho2,alpha,mu0,beta
double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2
double precision :: tmp
call f_mu_and_deriv_mu_simple(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1)
call f_mu_and_deriv_mu_simple(rho2,alpha,mu0,beta,f_rho2,tmp)
end
subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,d_drho_f_mu)
implicit none
BEGIN_DOC
! function giving mu as a function of rho
!
! f_mu = alpha * rho**beta + mu0
!
! and its derivative with respect to rho d_drho_f_mu
END_DOC
double precision, intent(in) :: rho,alpha,mu0,beta
double precision, intent(out) :: f_mu,d_drho_f_mu
f_mu = alpha * (rho)**beta + mu0
d_drho_f_mu = alpha * beta * rho**(beta-1.d0)
end

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@ -148,6 +148,12 @@ doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml interface: ezfio, provider, ocaml
default: 6.203504908994001e-1 default: 6.203504908994001e-1
[beta_rho_power]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 0.5
[thr_degen_tc] [thr_degen_tc]
type: Threshold type: Threshold
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue