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Initialize ao_vgl to zero

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Anthony Scemama 2023-08-24 09:59:57 +02:00
parent 1f3a08fa30
commit 803f914fb3
1 changed files with 31 additions and 29 deletions
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org/qmckl_ao.org
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@ -3349,15 +3349,15 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
use qmckl use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer*8 , intent(in) :: context
real*8 , intent(in) :: X(3), R(3) double precision , intent(in) :: X(3), R(3)
integer*8 , intent(in) :: n integer*8 , intent(in) :: n
real*8 , intent(in) :: A(n) double precision , intent(in) :: A(n)
real*8 , intent(out) :: VGL(ldv,5) double precision , intent(out) :: VGL(ldv,5)
integer*8 , intent(in) :: ldv integer*8 , intent(in) :: ldv
integer*8 :: i,j integer*8 :: i,j
real*8 :: Y(3), r2, t, u, v double precision :: Y(3), r2, t, u, v
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -4626,19 +4626,19 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
X, R, lmax, n, L, ldl, VGL, ldv) result(info) X, R, lmax, n, L, ldl, VGL, ldv) result(info)
use qmckl use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer*8, intent(in) :: context
real*8 , intent(in) :: X(3), R(3) double precision, intent(in) :: X(3), R(3)
integer , intent(in) :: lmax integer, intent(in) :: lmax
integer*8 , intent(out) :: n integer*8, intent(out) :: n
integer , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6) integer, intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
integer*8 , intent(in) :: ldl integer*8, intent(in) :: ldl
real*8 , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6) double precision, intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
integer*8 , intent(in) :: ldv integer*8, intent(in) :: ldv
integer*8 :: i,j integer*8 :: i,j
integer :: a,b,c,d integer :: a,b,c,d
real*8 :: Y(3) double precision :: Y(3)
real*8 :: pows(-2:lmax,3) double precision :: pows(-2:lmax,3)
double precision :: xy, yz, xz double precision :: xy, yz, xz
double precision :: da, db, dc, dd double precision :: da, db, dc, dd
@ -4671,8 +4671,13 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
if (lmax == 0) then if (lmax == 0) then
VGL(1,1) = 1.d0 VGL(1,1) = 1.d0
VGL(2:5,1) = 0.d0 VGL(2,1) = 0.d0
l(1:3,1) = 0 VGL(3,1) = 0.d0
VGL(4,1) = 0.d0
VGL(5,1) = 0.d0
l(1,1) = 0
l(2,1) = 0
l(3,1) = 0
n=1 n=1
else if (lmax > 0) then else if (lmax > 0) then
pows(-2:0,1:3) = 1.d0 pows(-2:0,1:3) = 1.d0
@ -4683,23 +4688,19 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
end do end do
VGL(1:5,1:4) = 0.d0 VGL(1:5,1:4) = 0.d0
l (1:3,1:4) = 0 VGL(1,1) = 1.d0
VGL(1 ,1 ) = 1.d0
VGL(1:5,2:4) = 0.d0
l (1,2) = 1
VGL(1,2) = pows(1,1) VGL(1,2) = pows(1,1)
VGL(2,2) = 1.d0 VGL(2,2) = 1.d0
l (2,3) = 1
VGL(1,3) = pows(1,2) VGL(1,3) = pows(1,2)
VGL(3,3) = 1.d0 VGL(3,3) = 1.d0
l (3,4) = 1
VGL(1,4) = pows(1,3) VGL(1,4) = pows(1,3)
VGL(4,4) = 1.d0 VGL(4,4) = 1.d0
l (1:3,1:4) = 0
l (1,2) = 1
l (2,3) = 1
l (3,4) = 1
n=4 n=4
endif endif
@ -6422,6 +6423,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
e_coord(1) = coord(ipoint,1) e_coord(1) = coord(ipoint,1)
e_coord(2) = coord(ipoint,2) e_coord(2) = coord(ipoint,2)
e_coord(3) = coord(ipoint,3) e_coord(3) = coord(ipoint,3)
ao_vgl(:,:,ipoint) = 0.d0
do inucl=1,nucl_num do inucl=1,nucl_num
n_coord(1) = nucl_coord(inucl,1) n_coord(1) = nucl_coord(inucl,1)
n_coord(2) = nucl_coord(inucl,2) n_coord(2) = nucl_coord(inucl,2)