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Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
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added jast 104 & 105
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AbdAmmar 2023-04-23 21:15:14 +02:00 committed by GitHub
commit 9d297795a4
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1 changed files with 68 additions and 1 deletions
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69
src/non_h_ints_mu/jast_deriv.irp.f
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@ -155,7 +155,7 @@ double precision function j1b_nucl(r)
implicit none implicit none
double precision, intent(in) :: r(3) double precision, intent(in) :: r(3)
integer :: i integer :: i
double precision :: a, d, e double precision :: a, d, e, x, y, z
if(j1b_type .eq. 103) then if(j1b_type .eq. 103) then
@ -169,6 +169,29 @@ double precision function j1b_nucl(r)
j1b_nucl = j1b_nucl * e j1b_nucl = j1b_nucl * e
enddo enddo
elseif(j1b_type .eq. 104) then
j1b_nucl = 1.d0
do i = 1, nucl_num
a = j1b_pen(i)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl = j1b_nucl - dexp(-a*d)
enddo
elseif(j1b_type .eq. 105) then
j1b_nucl = 1.d0
do i = 1, nucl_num
a = j1b_pen(i)
x = r(1) - nucl_coord(i,1)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
j1b_nucl = j1b_nucl - dexp(-a*d*d)
enddo
else else
print *, ' j1b_type = ', j1b_type, 'not implemented yet' print *, ' j1b_type = ', j1b_type, 'not implemented yet'
@ -231,6 +254,50 @@ subroutine grad1_j1b_nucl(r, grad)
grad(2) = fact_y grad(2) = fact_y
grad(3) = fact_z grad(3) = fact_z
else if(j1b_type .eq. 104) then
fact_x = 0.d0
fact_y = 0.d0
fact_z = 0.d0
do i = 1, nucl_num
a = j1b_pen(i)
x = r(1) - nucl_coord(i,1)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
e = a * dexp(-a*d)
fact_x += e * x
fact_y += e * y
fact_z += e * z
enddo
grad(1) = -2.d0 * fact_x
grad(2) = -2.d0 * fact_y
grad(3) = -2.d0 * fact_z
else if(j1b_type .eq. 105) then
fact_x = 0.d0
fact_y = 0.d0
fact_z = 0.d0
do i = 1, nucl_num
a = j1b_pen(i)
x = r(1) - nucl_coord(i,1)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
e = a * d * dexp(-a*d*d)
fact_x += e * x
fact_y += e * y
fact_z += e * z
enddo
grad(1) = -4.d0 * fact_x
grad(2) = -4.d0 * fact_y
grad(3) = -4.d0 * fact_z
else else
print *, ' j1b_type = ', j1b_type, 'not implemented yet' print *, ' j1b_type = ', j1b_type, 'not implemented yet'