mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
minor modifs in BH jastrows
This commit is contained in:
parent
a38bf00975
commit
2af293fd29
@ -340,8 +340,8 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||||
tmp1 = tmp1 * g12_power(opA)
|
tmp1 = tmp1 * g12_power(opA) * tmp
|
||||||
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
|
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
|
||||||
|
|
||||||
!tmp1 = 0.d0
|
!tmp1 = 0.d0
|
||||||
!if(mpA .gt. 0) then
|
!if(mpA .gt. 0) then
|
||||||
@ -356,9 +356,12 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
||||||
!endif
|
!endif
|
||||||
|
|
||||||
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
|
! gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
|
||||||
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
|
! grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
|
||||||
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
|
! gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
|
||||||
|
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
|
||||||
|
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
|
||||||
|
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
|
||||||
enddo ! p
|
enddo ! p
|
||||||
enddo ! i_nucl
|
enddo ! i_nucl
|
||||||
enddo ! jpoint
|
enddo ! jpoint
|
||||||
|
Loading…
Reference in New Issue
Block a user