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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00

Working on TC ints. Not well tested
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This commit is contained in:
Anthony Scemama 2024-06-26 17:55:56 +02:00
parent dd75250bb6
commit a9d2f0e188
2 changed files with 134 additions and 15 deletions

View File

@ -59,7 +59,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
double precision :: r2(3) double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp double precision :: dx, dy, dz, r12, tmp
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3) double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision :: tmp1, tmp2 double precision :: tmp1, tmp2, dist
integer :: powmax1, powmax, powmax2 integer :: powmax1, powmax, powmax2
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:) double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
@ -90,30 +90,105 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
gradx(jpoint) = 0.d0 gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0 gradz(jpoint) = 0.d0
call jBH_elem_fct_grad_alpha1(r1, r2, g12, grad1_g12)
! dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
! + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
! + (r1(3) - r2(3)) * (r1(3) - r2(3))
!
! if(dist .ge. 1d-15) then
! dist = dsqrt( dist )
!
! tmp1 = 1.d0 / (1.d0 + dist)
!
! g12 = dist * tmp1
! tmp2 = tmp1 * tmp1 / dist
! grad1_g12(1) = tmp2 * (r1(1) - r2(1))
! grad1_g12(2) = tmp2 * (r1(2) - r2(2))
! grad1_g12(3) = tmp2 * (r1(3) - r2(3))
!
! else
!
! grad1_g12(1) = 0.d0
! grad1_g12(2) = 0.d0
! grad1_g12(3) = 0.d0
! g12 = 0.d0
!
! endif
!
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do i_nucl = 1, nucl_num do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1) rn(1) = nucl_coord(i_nucl,1)
rn(2) = nucl_coord(i_nucl,2) rn(2) = nucl_coord(i_nucl,2)
rn(3) = nucl_coord(i_nucl,3) rn(3) = nucl_coord(i_nucl,3)
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A) call jBH_elem_fct_grad_alpha1(r1, rn, f1A, grad1_f1A)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A) ! dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12) ! + (r1(2) - rn(2)) * (r1(2) - rn(2)) &
! + (r1(3) - rn(3)) * (r1(3) - rn(3))
! if (dist > 1.d-15) then
! dist = dsqrt( dist )
!
! tmp1 = 1.d0 / (1.d0 + dist)
!
! f1A = dist * tmp1
! tmp2 = tmp1 * tmp1 / dist
! grad1_f1A(1) = tmp2 * (r1(1) - rn(1))
! grad1_f1A(2) = tmp2 * (r1(2) - rn(2))
! grad1_f1A(3) = tmp2 * (r1(3) - rn(3))
!
! else
!
! grad1_f1A(1) = 0.d0
! grad1_f1A(2) = 0.d0
! grad1_f1A(3) = 0.d0
! f1A = 0.d0
!
! endif
call jBH_elem_fct_grad_alpha1(r2, rn, f2A, grad2_f2A)
! dist = (r2(1) - rn(1)) * (r2(1) - rn(1)) &
! + (r2(2) - rn(2)) * (r2(2) - rn(2)) &
! + (r2(3) - rn(3)) * (r2(3) - rn(3))
!
! if (dist > 1.d-15) then
! dist = dsqrt( dist )
!
! tmp1 = 1.d0 / (1.d0 + dist)
!
! f2A = dist * tmp1
! tmp2 = tmp1 * tmp1 / dist
! grad2_f2A(1) = tmp2 * (r2(1) - rn(1))
! grad2_f2A(2) = tmp2 * (r2(2) - rn(2))
! grad2_f2A(3) = tmp2 * (r2(3) - rn(3))
!
! else
!
! grad2_f2A(1) = 0.d0
! grad2_f2A(2) = 0.d0
! grad2_f2A(3) = 0.d0
! f2A = 0.d0
!
! endif
! Compute powers of f1A and f2A ! Compute powers of f1A and f2A
do p = 1, powmax1 do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A f1A_power(p) = f1A_power(p-1) * f1A
f2A_power(p) = f2A_power(p-1) * f2A f2A_power(p) = f2A_power(p-1) * f2A
enddo enddo
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size do p = 1, jBH_size
mpA = jBH_m(p,i_nucl) mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl) npA = jBH_n(p,i_nucl)
opA = jBH_o(p,i_nucl) opA = jBH_o(p,i_nucl)
tmp = jBH_c(p,i_nucl) tmp = jBH_c(p,i_nucl)
! if (dabs(tmp) <= 1.d-10) cycle
!
if(mpA .eq. npA) then if(mpA .eq. npA) then
tmp = tmp * 0.5d0 tmp = tmp * 0.5d0
endif endif
@ -132,3 +207,39 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
return return
end end
subroutine jBH_elem_fct_grad_alpha1(r1, r2, fct, grad1_fct)
implicit none
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: fct, grad1_fct(3)
double precision :: dist, tmp1, tmp2
dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3))
if(dist .ge. 1d-15) then
dist = dsqrt( dist )
tmp1 = 1.d0 / (1.d0 + dist)
fct = dist * tmp1
tmp2 = tmp1 * tmp1 / dist
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
else
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
fct = 0.d0
endif
return
end
! ---

View File

@ -1,31 +1,39 @@
! --- ! ---
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct) subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
implicit none implicit none
double precision, intent(in) :: alpha, r1(3), r2(3) double precision, intent(in) :: alpha, r1(3), r2(3)
double precision, intent(out) :: fct, grad1_fct(3) double precision, intent(out) :: fct, grad1_fct(3)
double precision :: dist, tmp1, tmp2 double precision :: dist, tmp1, tmp2, dist_inv
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) ) + (r1(3) - r2(3)) * (r1(3) - r2(3))
if(dist .ge. 1d-10) then if(dist .ge. 1d-15) then
dist_inv = 1.d0/dsqrt( dist )
dist = dist_inv * dist
tmp1 = 1.d0 / (1.d0 + alpha * dist) tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1 fct = alpha * dist * tmp1
tmp2 = alpha * tmp1 * tmp1 / dist tmp2 = alpha * tmp1 * tmp1 * dist_inv
grad1_fct(1) = tmp2 * (r1(1) - r2(1)) grad1_fct(1) = tmp2 * (r1(1) - r2(1))
grad1_fct(2) = tmp2 * (r1(2) - r2(2)) grad1_fct(2) = tmp2 * (r1(2) - r2(2))
grad1_fct(3) = tmp2 * (r1(3) - r2(3)) grad1_fct(3) = tmp2 * (r1(3) - r2(3))
else else
grad1_fct(1) = 0.d0 grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0 grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0 grad1_fct(3) = 0.d0
fct = 0.d0 fct = 0.d0
endif endif
return return