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few modif in TC int

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This commit is contained in:
Abdallah Ammar 2024-06-28 15:04:34 +02:00
parent 48c54fc20e
commit 461e2164f8
2 changed files with 69 additions and 164 deletions
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178
plugins/local/tc_int/jast_grad_full.irp.f
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@ -58,7 +58,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
integer :: jpoint, i_nucl, p, mpA, npA, opA
double precision :: r2(3)
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, g12, grad1_g12(3)
double precision :: tmp1, tmp2, dist
integer :: powmax1, powmax, powmax2
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
@ -91,35 +91,29 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
grady(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
!
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))
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
else
grad1_g12(1) = 0.d0
grad1_g12(2) = 0.d0
grad1_g12(3) = 0.d0
g12 = 0.d0
do p = 1, powmax2
g12_power(p) = 0.d0
enddo
endif
do i_nucl = 1, nucl_num
@ -127,68 +121,56 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
rn(2) = nucl_coord(i_nucl,2)
rn(3) = nucl_coord(i_nucl,3)
call jBH_elem_fct_grad_alpha1(r1, rn, f1A, grad1_f1A)
! dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
! + (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
dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
+ (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))
do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A
enddo
else
grad1_f1A(1) = 0.d0
grad1_f1A(2) = 0.d0
grad1_f1A(3) = 0.d0
f1A = 0.d0
do p = 1, powmax1
f1A_power(p) = 0.d0
enddo
endif
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)
f2A = dist / (1.d0 + dist)
do p = 1, powmax1
f2A_power(p) = f2A_power(p-1) * f2A
enddo
else
f2A = 0.d0
do p = 1, powmax1
f2A_power(p) = 0.d0
enddo
endif
do p = 1, jBH_size
tmp = jBH_c(p,i_nucl)
if (dabs(tmp) <= 1.d-10) cycle
mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl)
opA = jBH_o(p,i_nucl)
tmp = jBH_c(p,i_nucl)
! if (dabs(tmp) <= 1.d-10) cycle
!
! TODO to it when reading the parameters
if(mpA .eq. npA) then
tmp = tmp * 0.5d0
endif
@ -207,39 +189,5 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
return
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
! ---

43
plugins/local/tc_int/jast_utils_bh.irp.f
View File

@ -1,43 +0,0 @@
! ---
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
implicit none
double precision, intent(in) :: alpha, r1(3), r2(3)
double precision, intent(out) :: fct, grad1_fct(3)
double precision :: dist, tmp1, tmp2, dist_inv
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_inv = 1.d0/dsqrt( dist )
dist = dist_inv * dist
tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1
tmp2 = alpha * tmp1 * tmp1 * dist_inv
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
! ---