mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-04 07:05:58 +02:00
fixed bug in tc-env
This commit is contained in:
parent
ff66fe8d26
commit
8b67dfbe76
@ -272,9 +272,9 @@ subroutine grad1_j1b_nucl(r, grad)
|
||||
fact_z += e * z
|
||||
enddo
|
||||
|
||||
grad(1) = -2.d0 * fact_x
|
||||
grad(2) = -2.d0 * fact_y
|
||||
grad(3) = -2.d0 * fact_z
|
||||
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
|
||||
|
||||
@ -294,9 +294,9 @@ subroutine grad1_j1b_nucl(r, grad)
|
||||
fact_z += e * z
|
||||
enddo
|
||||
|
||||
grad(1) = -4.d0 * fact_x
|
||||
grad(2) = -4.d0 * fact_y
|
||||
grad(3) = -4.d0 * fact_z
|
||||
grad(1) = 4.d0 * fact_x
|
||||
grad(2) = 4.d0 * fact_y
|
||||
grad(3) = 4.d0 * fact_z
|
||||
|
||||
else
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user