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Static array sizes in integrals

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Anthony Scemama 2015-11-25 10:18:34 +01:00
parent 1254176e90
commit 985090e885
1 changed files with 11 additions and 7 deletions
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18
src/Integrals_Bielec/ao_bi_integrals.irp.f
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@ -727,6 +727,7 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q
implicit none
include 'Utils/constants.include.F'
double precision :: p,q
integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
integer :: i, n_iter, n_pt, j
@ -741,8 +742,9 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q
p01_1 = 0.5d0/q
p10_2 = 0.5d0 * q /(p * q + p * p)
p01_2 = 0.5d0 * p /(q * q + q * p)
double precision :: B10(n_pt), B01(n_pt), B00(n_pt)
double precision :: t1(n_pt), t2(n_pt)
double precision :: B00(n_pt_max_integrals)
double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals)
double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00
ix = a_x+b_x
jx = c_x+d_x
@ -797,10 +799,11 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
! recursive function involved in the bielectronic integral
END_DOC
implicit none
include 'Utils/constants.include.F'
integer, intent(in) :: a,c,n_pt
double precision, intent(in) :: B_10(n_pt),B_01(n_pt),B_00(n_pt)
double precision, intent(out) :: res(n_pt)
double precision :: res2(n_pt)
double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals)
double precision, intent(out) :: res(n_pt_max_integrals)
double precision :: res2(n_pt_max_integrals)
integer :: i
if(c<0)then
@ -832,9 +835,10 @@ recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
BEGIN_DOC
! recursive function involved in the bielectronic integral
END_DOC
include 'Utils/constants.include.F'
integer, intent(in) :: c, n_pt
double precision, intent(in) :: B_10(n_pt),B_01(n_pt),B_00(n_pt)
double precision, intent(out) :: res(n_pt)
double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals)
double precision, intent(out) :: res(n_pt_max_integrals)
integer :: i
if(c==1)then