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Specific det_updates up to 150x150

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This commit is contained in:
Anthony Scemama 2016-06-03 14:50:08 +02:00
parent 6208018b4a
commit 5c872ed2aa
1 changed files with 259 additions and 16 deletions
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267
src/det.irp.f
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@ -87,6 +87,106 @@ subroutine det_update(n,LDS,m,l,S,S_inv,d)
48;; 48;;
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END_TEMPLATE END_TEMPLATE
end select end select
end end
@ -186,6 +286,7 @@ subroutine det_update4(n,LDS,m,l,S,S_inv,d)
return return
endif endif
!DIR$ VECTOR ALIGNED
do i=1,4 do i=1,4
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
@ -221,6 +322,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= $n) !DIR$ ASSUME (LDS >= $n)
integer :: i,j integer :: i,j
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -239,6 +341,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
return return
endif endif
!DIR$ VECTOR ALIGNED
do j=1,$n,4 do j=1,$n,4
z(j ) = S_inv($n,j )*u($n) z(j ) = S_inv($n,j )*u($n)
z(j+1) = S_inv($n,j+1)*u($n) z(j+1) = S_inv($n,j+1)*u($n)
@ -253,6 +356,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
@ -282,6 +386,31 @@ SUBST [ n ]
40 ;; 40 ;;
44 ;; 44 ;;
48 ;; 48 ;;
52 ;;
56 ;;
60 ;;
64 ;;
68 ;;
72 ;;
76 ;;
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128 ;;
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136 ;;
140 ;;
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148 ;;
END_TEMPLATE END_TEMPLATE
@ -306,6 +435,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= $n) !DIR$ ASSUME (LDS >= $n)
integer :: i,j integer :: i,j
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -330,6 +460,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = S_inv($n,j+1)*u($n) z(j+1) = S_inv($n,j+1)*u($n)
z(j+2) = S_inv($n,j+2)*u($n) z(j+2) = S_inv($n,j+2)*u($n)
z(j+3) = S_inv($n,j+3)*u($n) z(j+3) = S_inv($n,j+3)*u($n)
!DIR$ VECTOR ALIGNED
do i=1,$n-1 do i=1,$n-1
z(j ) = z(j ) + S_inv(i,j )*u(i) z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i) z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
@ -339,15 +470,18 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
z($n) = S_inv($n,$n)*u($n) z($n) = S_inv($n,$n)*u($n)
!DIR$ VECTOR ALIGNED
do i=1,$n-1 do i=1,$n-1
z($n) = z($n) + S_inv(i,$n)*u(i) z($n) = z($n) + S_inv(i,$n)*u(i)
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
enddo enddo
do i=1,$n-1,4 do i=1,$n-1,4
!DIR$ VECTOR ALIGNED
do j=1,$n-1 do j=1,$n-1
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i ) S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1) S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -356,6 +490,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n-1,4 do i=1,$n-1,4
S_inv($n,i ) = S_inv($n,i )*lambda - w($n)*z(i ) S_inv($n,i ) = S_inv($n,i )*lambda - w($n)*z(i )
S_inv($n,i+1) = S_inv($n,i+1)*lambda - w($n)*z(i+1) S_inv($n,i+1) = S_inv($n,i+1)*lambda - w($n)*z(i+1)
@ -363,6 +498,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
S_inv($n,i+3) = S_inv($n,i+3)*lambda - w($n)*z(i+3) S_inv($n,i+3) = S_inv($n,i+3)*lambda - w($n)*z(i+3)
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*z($n) S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*z($n)
enddo enddo
@ -383,6 +519,31 @@ SUBST [ n ]
41 ;; 41 ;;
45 ;; 45 ;;
49 ;; 49 ;;
53 ;;
57 ;;
61 ;;
65 ;;
69 ;;
73 ;;
77 ;;
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85 ;;
89 ;;
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141 ;;
145 ;;
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END_TEMPLATE END_TEMPLATE
@ -408,6 +569,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= $n) !DIR$ ASSUME (LDS >= $n)
integer :: i,j integer :: i,j
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -426,6 +588,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
return return
endif endif
!DIR$ VECTOR ALIGNED
do j=1,$n-2,4 do j=1,$n-2,4
z(j ) = S_inv($n,j )*u($n) z(j ) = S_inv($n,j )*u($n)
z(j+1) = S_inv($n,j+1)*u($n) z(j+1) = S_inv($n,j+1)*u($n)
@ -449,6 +612,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i) z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
@ -486,6 +650,31 @@ SUBST [ n ]
42 ;; 42 ;;
46 ;; 46 ;;
50 ;; 50 ;;
54 ;;
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END_TEMPLATE END_TEMPLATE
@ -510,6 +699,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= $n) !DIR$ ASSUME (LDS >= $n)
integer :: i,j integer :: i,j
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -535,6 +725,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = S_inv($n,j+1)*u($n) z(j+1) = S_inv($n,j+1)*u($n)
z(j+2) = S_inv($n,j+2)*u($n) z(j+2) = S_inv($n,j+2)*u($n)
z(j+3) = S_inv($n,j+3)*u($n) z(j+3) = S_inv($n,j+3)*u($n)
!DIR$ VECTOR ALIGNED
do i=1,$n-1 do i=1,$n-1
z(j ) = z(j ) + S_inv(i,j )*u(i) z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i) z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
@ -547,18 +738,21 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j ) = S_inv($n,j )*u($n) z(j ) = S_inv($n,j )*u($n)
z(j+1) = S_inv($n,j+1)*u($n) z(j+1) = S_inv($n,j+1)*u($n)
z(j+2) = S_inv($n,j+2)*u($n) z(j+2) = S_inv($n,j+2)*u($n)
!DIR$ VECTOR ALIGNED
do i=1,$n-1 do i=1,$n-1
z(j ) = z(j ) + S_inv(i,j )*u(i) z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i) z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i) z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,$n do i=1,$n
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
enddo enddo
do i=1,$n-3,4 do i=1,$n-3,4
!DIR$ VECTOR ALIGNED
do j=1,$n do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i ) S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1) S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -568,6 +762,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
i=$n-2 i=$n-2
!DIR$ VECTOR ALIGNED
do j=1,$n do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i ) S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1) S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -588,6 +783,31 @@ SUBST [ n ]
39 ;; 39 ;;
43 ;; 43 ;;
47 ;; 47 ;;
51 ;;
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END_TEMPLATE END_TEMPLATE
@ -612,8 +832,11 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= n) !DIR$ ASSUME (LDS >= n)
!DIR$ ASSUME (LDS <= 3840) !DIR$ ASSUME (LDS <= 3840)
!DIR$ ASSUME (MOD(LDS,$IRP_ALIGN/8) == 0) !DIR$ ASSUME (MOD(LDS,$IRP_ALIGN/8) == 0)
!DIR$ ASSUME (n>150)
integer :: i,j,n4 integer :: i,j,n4
!DIR$ VECTOR ALIGNED
do i=1,n do i=1,n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -633,26 +856,19 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
return return
endif endif
n4 = iand(n,not(4)) n4 = iand(n,not(3))
do j=1,n4,8 !DIR$ VECTOR ALIGNED
do j=1,n4,4
z(j ) = 0.d0 z(j ) = 0.d0
z(j+1) = 0.d0 z(j+1) = 0.d0
z(j+2) = 0.d0 z(j+2) = 0.d0
z(j+3) = 0.d0 z(j+3) = 0.d0
z(j+4) = 0.d0
z(j+5) = 0.d0
z(j+6) = 0.d0
z(j+7) = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
do i=1,n do i=1,n
z(j ) = z(j ) + S_inv(i,j )*u(i) z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i) z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i) z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
z(j+3) = z(j+3) + S_inv(i,j+3)*u(i) z(j+3) = z(j+3) + S_inv(i,j+3)*u(i)
z(j+4) = z(j+4) + S_inv(i,j+4)*u(i)
z(j+5) = z(j+5) + S_inv(i,j+5)*u(i)
z(j+6) = z(j+6) + S_inv(i,j+6)*u(i)
z(j+7) = z(j+7) + S_inv(i,j+7)*u(i)
enddo enddo
enddo enddo
@ -664,13 +880,26 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
enddo enddo
enddo enddo
!DIR$ VECTOR ALIGNED
do i=1,n do i=1,n
w(i) = S_inv(i,l)*d_inv w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i) S(i,l) = m(i)
enddo enddo
do i=1,n do i=1,n4,4
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ VECTOR ALWAYS
do j=1,n
S_inv(j,i ) = S_inv(j,i )*lambda -z(i )*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -z(i+1)*w(j)
S_inv(j,i+2) = S_inv(j,i+2)*lambda -z(i+2)*w(j)
S_inv(j,i+3) = S_inv(j,i+3)*lambda -z(i+3)*w(j)
enddo
enddo
do i=n4+1,n
!DIR$ VECTOR ALIGNED
!DIR$ VECTOR ALWAYS
do j=1,n do j=1,n
S_inv(j,i) = S_inv(j,i)*lambda -z(i)*w(j) S_inv(j,i) = S_inv(j,i)*lambda -z(i)*w(j)
enddo enddo
@ -1008,6 +1237,7 @@ END_PROVIDER
det_alpha_value(det_i) = det_alpha_value_curr det_alpha_value(det_i) = det_alpha_value_curr
do i=1,elec_alpha_num do i=1,elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_alpha_grad_lapl(k,i,det_i) = det_alpha_grad_lapl_curr(k,i) det_alpha_grad_lapl(k,i,det_i) = det_alpha_grad_lapl_curr(k,i)
enddo enddo
@ -1214,6 +1444,7 @@ END_PROVIDER
do i=1,det_alpha_num do i=1,det_alpha_num
do j=1,elec_alpha_num do j=1,elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i) psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
enddo enddo
@ -1223,6 +1454,7 @@ END_PROVIDER
do i=1,det_beta_num do i=1,det_beta_num
do j=elec_alpha_num+1,elec_num do j=elec_alpha_num+1,elec_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i) psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
enddo enddo
@ -1230,18 +1462,21 @@ END_PROVIDER
enddo enddo
enddo enddo
!DIR$ VECTOR ALIGNED
do j=1,elec_num do j=1,elec_num
pseudo_non_local(j) = pseudo_non_local(j) * psidet_inv pseudo_non_local(j) = pseudo_non_local(j) * psidet_inv
enddo enddo
else else
!DIR$ VECTOR ALIGNED
do j=1,elec_num do j=1,elec_num
psidet_grad_lapl(1:4,j) = 0.d0 psidet_grad_lapl(1:4,j) = 0.d0
enddo enddo
do i=1,det_alpha_num do i=1,det_alpha_num
do j=1,elec_alpha_num do j=1,elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i) psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
enddo enddo
@ -1250,6 +1485,7 @@ END_PROVIDER
do i=1,det_beta_num do i=1,det_beta_num
do j=elec_alpha_num+1,elec_num do j=elec_alpha_num+1,elec_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i) psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
enddo enddo
@ -1352,6 +1588,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
imo = mo_list_alpha_curr(j ) imo = mo_list_alpha_curr(j )
imo2 = mo_list_alpha_curr(j+1) imo2 = mo_list_alpha_curr(j+1)
do i=1,elec_alpha_num,2 do i=1,elec_alpha_num,2
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo )*slater_matrix_alpha_inv_det(i ,j ) & det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo )*slater_matrix_alpha_inv_det(i ,j ) &
+ mo_grad_lapl_alpha(k,i ,imo2)*slater_matrix_alpha_inv_det(i ,j+1) + mo_grad_lapl_alpha(k,i ,imo2)*slater_matrix_alpha_inv_det(i ,j+1)
@ -1367,6 +1604,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
imo = mo_list_alpha_curr(j ) imo = mo_list_alpha_curr(j )
imo2 = mo_list_alpha_curr(j+1) imo2 = mo_list_alpha_curr(j+1)
do i=1,elec_alpha_num-1,2 do i=1,elec_alpha_num-1,2
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo )*slater_matrix_alpha_inv_det(i ,j ) & det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo )*slater_matrix_alpha_inv_det(i ,j ) &
+ mo_grad_lapl_alpha(k,i ,imo2)*slater_matrix_alpha_inv_det(i ,j+1) + mo_grad_lapl_alpha(k,i ,imo2)*slater_matrix_alpha_inv_det(i ,j+1)
@ -1375,6 +1613,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
enddo enddo
enddo enddo
i=elec_alpha_num i=elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo )*slater_matrix_alpha_inv_det(i,j ) & det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo )*slater_matrix_alpha_inv_det(i,j ) &
+ mo_grad_lapl_alpha(k,i,imo2)*slater_matrix_alpha_inv_det(i,j+1) + mo_grad_lapl_alpha(k,i,imo2)*slater_matrix_alpha_inv_det(i,j+1)
@ -1384,6 +1623,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
j=elec_alpha_num j=elec_alpha_num
imo = mo_list_alpha_curr(j) imo = mo_list_alpha_curr(j)
do i=1,elec_alpha_num do i=1,elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo)*slater_matrix_alpha_inv_det(i ,j) det_alpha_grad_lapl_curr(k,i ) = det_alpha_grad_lapl_curr(k,i ) + mo_grad_lapl_alpha(k,i ,imo)*slater_matrix_alpha_inv_det(i ,j)
enddo enddo
@ -1436,6 +1676,7 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
!DIR$ LOOP COUNT (16) !DIR$ LOOP COUNT (16)
do i=elec_alpha_num+1,elec_num,2 do i=elec_alpha_num+1,elec_num,2
l = i-elec_alpha_num l = i-elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +& det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +&
mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + & mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + &
@ -1455,6 +1696,7 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
!DIR$ LOOP COUNT (16) !DIR$ LOOP COUNT (16)
do i=elec_alpha_num+1,elec_num-1,2 do i=elec_alpha_num+1,elec_num-1,2
l = i-elec_alpha_num l = i-elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +& det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +&
mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + & mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + &
@ -1466,6 +1708,7 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
enddo enddo
i = elec_num i = elec_num
l = elec_num-elec_alpha_num l = elec_num-elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +& det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +&
mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + & mo_grad_lapl_beta(k,i,imo )*slater_matrix_beta_inv_det(l,j ) + &
@ -1475,9 +1718,9 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
j = elec_beta_num j = elec_beta_num
imo = mo_list_beta_curr(j) imo = mo_list_beta_curr(j)
!DIR$ LOOP COUNT (16)
do i=elec_alpha_num+1,elec_num do i=elec_alpha_num+1,elec_num
l = i-elec_alpha_num l = i-elec_alpha_num
!DIR$ VECTOR ALIGNED
do k=1,4 do k=1,4
det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +& det_beta_grad_lapl_curr(k,i) = det_beta_grad_lapl_curr(k,i) +&
mo_grad_lapl_beta(k,i,imo)*slater_matrix_beta_inv_det(l,j) mo_grad_lapl_beta(k,i,imo)*slater_matrix_beta_inv_det(l,j)