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minor modifs in BH jastrows

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eginer 2024-05-08 17:38:54 +02:00
parent a38bf00975
commit 2af293fd29
1 changed files with 8 additions and 5 deletions
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13
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
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@ -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