From 88010afecdc4be310e2ea3eef0cea411bb4e0b6c Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 25 Oct 2023 15:11:34 +0200 Subject: [PATCH] added jastrow mu(r) which seems to work --- src/non_h_ints_mu/jast_deriv_utils.irp.f | 86 +++++++++++++++++++++--- src/non_h_ints_mu/plot_mu_of_r.irp.f | 15 +++-- src/tc_keywords/EZFIO.cfg | 6 ++ src/tools/print_sorted_wf_coef.irp.f | 2 +- 4 files changed, 94 insertions(+), 15 deletions(-) diff --git a/src/non_h_ints_mu/jast_deriv_utils.irp.f b/src/non_h_ints_mu/jast_deriv_utils.irp.f index bcbe16af..745d00ad 100644 --- a/src/non_h_ints_mu/jast_deriv_utils.irp.f +++ b/src/non_h_ints_mu/jast_deriv_utils.irp.f @@ -99,6 +99,7 @@ subroutine grad1_j12_mu(r1, r2, grad) stop endif + grad = -grad return end subroutine grad1_j12_mu @@ -486,6 +487,13 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der) !!!!!!!!! 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 + if(rho_tot.lt.1.d-10)then + mu_val = mu_erf + mu_der = 0.d0 + return + endif + 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 @@ -506,18 +514,26 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der) ! 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 + if(rho_tot.lt.1.d-10)then + mu_val = mu_erf + mu_der = 0.d0 + return + endif + 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) + ! f(rho) = (mu_r_ct* rho)**beta_rho_power * erf(zeta_erf_mu_of_r * rho) + mu_eff * (1 - erf(zeta_erf_mu_of_r*rho)) + call get_all_f_rho_erf(rho1,rho2,mu_r_ct,beta_rho_power,mu_erf,zeta_erf_mu_of_r,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) + 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) + else print *, ' j1b_type = ', j1b_type, 'not implemented yet' stop @@ -676,8 +692,17 @@ subroutine get_all_f_rho_simple(rho1,rho2,alpha,mu0,beta,f_rho1,d_drho_f_rho1,f_ 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) + if(rho1.lt.1.d-10)then + f_rho1 = 0.d0 + d_drho_f_rho1 = 0.d0 + else + call f_mu_and_deriv_mu_simple(rho1,alpha,mu0,beta,f_rho1,d_drho_f_rho1) + endif + if(rho2.lt.1.d-10)then + f_rho2 = 0.d0 + else + call f_mu_and_deriv_mu_simple(rho2,alpha,mu0,beta,f_rho2,tmp) + endif end subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,d_drho_f_mu) @@ -691,10 +716,53 @@ subroutine f_mu_and_deriv_mu_simple(rho,alpha,mu0,beta,f_mu,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) + f_mu = alpha**beta * (rho)**beta + mu0 + d_drho_f_mu = alpha**beta * beta * rho**(beta-1.d0) end ! --- +subroutine f_mu_and_deriv_mu_erf(rho,alpha,zeta,mu0,beta,f_mu,d_drho_f_mu) + implicit none + include 'constants.include.F' + BEGIN_DOC +! function giving mu as a function of rho +! +! f_mu = (alpha * rho)**zeta * erf(beta * rho) + mu0 * (1 - erf(beta*rho)) +! +! and its derivative with respect to rho d_drho_f_mu +! +! d_drho_f_mu = 2 beta/sqrt(pi) * exp(-(beta*rho)**2) * ( (alpha*rho)**zeta - mu0) +! + alpha * zeta * (alpha *rho)**(zeta-1) * erf(beta*rho) + END_DOC + double precision, intent(in) :: rho,alpha,mu0,beta,zeta + double precision, intent(out) :: f_mu,d_drho_f_mu + f_mu = (alpha * rho)**zeta * derf(beta * rho) + mu0 * (1.d0 - derf(beta*rho)) + d_drho_f_mu = 2.d0 * beta * inv_sq_pi * dexp(-(beta*rho)**2) * ( (alpha*rho)**zeta - mu0) & + + alpha * zeta * (alpha *rho)**(zeta-1) * derf(beta*rho) + +end + + +subroutine get_all_f_rho_erf(rho1,rho2,alpha,zeta,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)) +! with f_mu = (alpha * rho)**zeta * erf(beta * rho) + mu0 * (1 - erf(beta*rho)) + END_DOC + double precision, intent(in) :: rho1,rho2,alpha,mu0,beta,zeta + double precision, intent(out):: f_rho1,d_drho_f_rho1,f_rho2 + double precision :: tmp + if(rho1.lt.1.d-10)then + f_rho1 = mu_erf + d_drho_f_rho1 = 0.d0 + else + call f_mu_and_deriv_mu_erf(rho1,alpha,zeta,mu0,beta,f_rho1,d_drho_f_rho1) + endif + if(rho2.lt.1.d-10)then + f_rho2 = mu_erf + else + call f_mu_and_deriv_mu_erf(rho2,alpha,zeta,mu0,beta,f_rho2,tmp) + endif +end diff --git a/src/non_h_ints_mu/plot_mu_of_r.irp.f b/src/non_h_ints_mu/plot_mu_of_r.irp.f index 1100cd7c..3a5984bd 100644 --- a/src/non_h_ints_mu/plot_mu_of_r.irp.f +++ b/src/non_h_ints_mu/plot_mu_of_r.irp.f @@ -13,9 +13,9 @@ subroutine routine_print integer :: i_unit_output,getUnitAndOpen output=trim(ezfio_filename)//'.mu_of_r' i_unit_output = getUnitAndOpen(output,'w') - integer :: ipoint,nx - double precision :: xmax,xmin,r(3),dx - double precision :: mu_val, mu_der(3),dm_a,dm_b,grad + integer :: ipoint,nx,i + double precision :: xmax,xmin,r(3),dx,sigma + double precision :: mu_val, mu_der(3),dm_a,dm_b,grad,grad_dm_a(3), grad_dm_b(3) xmax = 5.D0 xmin = -5.D0 nx = 10000 @@ -24,10 +24,15 @@ subroutine routine_print r(1) = xmin do ipoint = 1, nx call mu_r_val_and_grad(r, r, mu_val, mu_der) - call dm_dft_alpha_beta_at_r(r,dm_a,dm_b) + call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b) + sigma = 0.d0 + do i = 1,3 + sigma += grad_dm_a(i)**2 + enddo + sigma=dsqrt(sigma) grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2 grad = dsqrt(grad) - write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad + write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad,sigma/dm_a r(1) += dx enddo end diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index 9b9aaca8..0c993957 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -166,6 +166,12 @@ doc: a parameter used to define mu(r) interface: ezfio, provider, ocaml default: 0.5 +[zeta_erf_mu_of_r] +type: double precision +doc: a parameter used to define mu(r) +interface: ezfio, provider, ocaml +default: 10. + [thr_degen_tc] 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 diff --git a/src/tools/print_sorted_wf_coef.irp.f b/src/tools/print_sorted_wf_coef.irp.f index fa0f1eab..b3c0cb34 100644 --- a/src/tools/print_sorted_wf_coef.irp.f +++ b/src/tools/print_sorted_wf_coef.irp.f @@ -13,7 +13,7 @@ subroutine routine output=trim(ezfio_filename)//'.wf_sorted' i_unit_output = getUnitAndOpen(output,'w') do i= 1, N_det - write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1)) + write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1)),dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) enddo end