mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 22:23:31 +01:00
103 lines
3.0 KiB
Fortran
103 lines
3.0 KiB
Fortran
|
program test_non_h
|
||
|
implicit none
|
||
|
my_grid_becke = .True.
|
||
|
my_n_pt_r_grid = 50
|
||
|
my_n_pt_a_grid = 74
|
||
|
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||
|
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
||
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||
|
!call routine_grad_squared
|
||
|
call routine_fit
|
||
|
end
|
||
|
|
||
|
subroutine routine_lapl_grad
|
||
|
implicit none
|
||
|
integer :: i,j,k,l
|
||
|
double precision :: grad_lapl, get_ao_tc_sym_two_e_pot,new,accu,contrib
|
||
|
double precision :: ao_two_e_integral_erf,get_ao_two_e_integral,count_n,accu_relat
|
||
|
! !!!!!!!!!!!!!!!!!!!!! WARNING
|
||
|
! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(1:n_max_fit_slat) = 0. to cancel (1-erf(mu*r12))^2
|
||
|
accu = 0.d0
|
||
|
accu_relat = 0.d0
|
||
|
count_n = 0.d0
|
||
|
do i = 1, ao_num
|
||
|
do j = 1, ao_num
|
||
|
do k = 1, ao_num
|
||
|
do l = 1, ao_num
|
||
|
grad_lapl = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
|
||
|
grad_lapl += ao_two_e_integral_erf(i, k, j, l) ! erf(mu r12)/r12 : comes from Lapl
|
||
|
grad_lapl += ao_non_hermit_term_chemist(k,i,l,j) ! \grad u(r12) . grad
|
||
|
new = tc_grad_and_lapl_ao(k,i,l,j)
|
||
|
new += get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
|
||
|
contrib = dabs(new - grad_lapl)
|
||
|
if(dabs(grad_lapl).gt.1.d-12)then
|
||
|
count_n += 1.d0
|
||
|
accu_relat += 2.0d0 * contrib/dabs(grad_lapl+new)
|
||
|
endif
|
||
|
if(contrib.gt.1.d-10)then
|
||
|
print*,i,j,k,l
|
||
|
print*,grad_lapl,new,contrib
|
||
|
print*,2.0d0*contrib/dabs(grad_lapl+new+1.d-12)
|
||
|
endif
|
||
|
accu += contrib
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
print*,'accu = ',accu/count_n
|
||
|
print*,'accu/rel = ',accu_relat/count_n
|
||
|
|
||
|
end
|
||
|
|
||
|
subroutine routine_grad_squared
|
||
|
implicit none
|
||
|
integer :: i,j,k,l
|
||
|
double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
|
||
|
double precision :: count_n,accu_relat
|
||
|
! !!!!!!!!!!!!!!!!!!!!! WARNING
|
||
|
! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(n_max_fit_slat:n_max_fit_slat+1) = 0. to cancel exp(-'mu*r12)^2)
|
||
|
accu = 0.d0
|
||
|
accu_relat = 0.d0
|
||
|
count_n = 0.d0
|
||
|
do i = 1, ao_num
|
||
|
do j = 1, ao_num
|
||
|
do k = 1, ao_num
|
||
|
do l = 1, ao_num
|
||
|
grad_squared = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
|
||
|
new = tc_grad_square_ao(k,i,l,j)
|
||
|
contrib = dabs(new - grad_squared)
|
||
|
if(dabs(grad_squared).gt.1.d-12)then
|
||
|
count_n += 1.d0
|
||
|
accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
|
||
|
endif
|
||
|
if(contrib.gt.1.d-10)then
|
||
|
print*,i,j,k,l
|
||
|
print*,grad_squared,new,contrib
|
||
|
print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
|
||
|
endif
|
||
|
accu += contrib
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
print*,'accu = ',accu/count_n
|
||
|
print*,'accu/rel = ',accu_relat/count_n
|
||
|
|
||
|
end
|
||
|
|
||
|
subroutine routine_fit
|
||
|
implicit none
|
||
|
integer :: i,nx
|
||
|
double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
|
||
|
nx = 500
|
||
|
xmax = 5.d0
|
||
|
dx = xmax/dble(nx)
|
||
|
x = 0.d0
|
||
|
print*,'coucou',mu_erf
|
||
|
do i = 1, nx
|
||
|
write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
|
||
|
x += dx
|
||
|
enddo
|
||
|
|
||
|
end
|