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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-13 16:55:17 +02:00

Swaps in determinants

This commit is contained in:
Anthony Scemama 2021-06-07 23:41:37 +02:00
parent 248545e558
commit 3815c4ef35
2 changed files with 209 additions and 41 deletions

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@ -10,7 +10,7 @@ ALIGN="32"
## FORTRAN compiler
FC="ifort"
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback
LIB="-mkl=sequential"
## IRPF90

View File

@ -1,18 +1,22 @@
BEGIN_PROVIDER [ integer, det_i ]
BEGIN_PROVIDER [ integer, det_i ]
&BEGIN_PROVIDER [ integer, det_i_prev ]
BEGIN_DOC
! Current running alpha determinant
END_DOC
det_i=det_alpha_order(1)
det_i_prev=det_alpha_order(1)
END_PROVIDER
BEGIN_PROVIDER [ integer, det_j ]
BEGIN_PROVIDER [ integer, det_j ]
&BEGIN_PROVIDER [ integer, det_j_prev ]
BEGIN_DOC
! Current running beta determinant
END_DOC
det_j=det_beta_order(1)
det_j_prev=det_beta_order(1)
END_PROVIDER
@ -323,7 +327,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH
!OMP$ SIMD NOVECREMAINDER
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -331,7 +334,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -353,7 +355,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -367,7 +368,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -380,7 +380,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -459,7 +458,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj)
do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -482,7 +480,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-1
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -498,14 +495,12 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1
zj = zj + S_inv(i,$n)*u(i)
enddo
z($n) = zj + S_inv($n,$n)*u($n)
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -518,7 +513,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-1
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -534,7 +528,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z($n)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER
do i=1,$n
S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*zj
enddo
@ -607,7 +600,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH
!OMP$ SIMD NOVECREMAINDER
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -615,7 +607,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-2,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -638,7 +629,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-2
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -660,7 +650,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj1 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER
do i=1,$n-2
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -671,7 +660,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -683,7 +671,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -704,7 +691,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z(i)
zj1= z(i+1)
!DIR$ VECTOR ALIGNED
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1)
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -780,7 +766,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!OMP$ SIMD
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -788,7 +773,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-3,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -812,7 +796,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-3
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -839,7 +822,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2)
do i=1,$n-3
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -856,7 +838,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -869,7 +850,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,$n-3
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -896,7 +876,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2)
do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -980,7 +959,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zl = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zl)
do i=1,n
zl = zl + S_inv(i,l)*u(i)
enddo
@ -988,7 +966,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
d_inv = 1.d0/d
d = d+zl
lambda = d*d_inv
!
if ( dabs(lambda) < 1.d-3 ) then
d = 0.d0
return
@ -1006,7 +984,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,n
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -1023,7 +1000,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD REDUCTION(+:zj)
do i=1,n
zj = zj + S_inv(i,j)*u(i)
enddo
@ -1031,14 +1007,12 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
enddo
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
enddo
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -1051,7 +1025,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,n
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -1064,7 +1037,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = z(i)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!OMP$ SIMD FIRSTPRIVATE(lambda,zj)
do j=1,n
S_inv(j,i) = S_inv(j,i)*lambda -zj*w(j)
enddo
@ -1100,8 +1072,61 @@ subroutine bitstring_to_list( string, list, n_elements, Nint)
enddo
end
subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
implicit none
BEGIN_DOC
! Returns the excitation degree between two determinants.
END_DOC
integer, intent(in) :: Nint
integer(8), intent(in) :: key1(Nint)
integer(8), intent(in) :: key2(Nint)
integer, intent(out) :: degree
integer(8) :: xorvec(32)
integer :: l
ASSERT (Nint > 0)
ASSERT (Nint <= 32)
select case (Nint)
case (1)
xorvec(1) = xor( key1(1), key2(1))
degree = popcnt(xorvec(1))
case (2)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
degree = popcnt(xorvec(1))+popcnt(xorvec(2))
case (3)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
xorvec(3) = xor( key1(3), key2(3))
degree = sum(popcnt(xorvec(1:3)))
case (4)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
xorvec(3) = xor( key1(3), key2(3))
xorvec(4) = xor( key1(4), key2(4))
degree = sum(popcnt(xorvec(1:4)))
case default
do l=1,Nint
xorvec(l) = xor( key1(l), key2(l))
enddo
degree = sum(popcnt(xorvec(1:Nint)))
end select
degree = shiftr(degree,1)
end
BEGIN_PROVIDER [ integer, mo_list_alpha_curr, (elec_alpha_num) ]
&BEGIN_PROVIDER [ integer, mo_list_alpha_prev, (elec_alpha_num) ]
&BEGIN_PROVIDER [ integer, mo_exc_alpha_curr ]
implicit none
BEGIN_DOC
! List of MOs in the current alpha determinant
@ -1117,11 +1142,16 @@ end
if (l /= elec_alpha_num) then
stop 'error in number of alpha electrons'
endif
call get_excitation_degree_spin(psi_det_alpha(1,det_i), &
psi_det_alpha(1,det_i_prev), &
mo_exc_alpha_curr, N_int)
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_list_beta_curr, (elec_beta_num) ]
&BEGIN_PROVIDER [ integer, mo_list_beta_prev, (elec_beta_num) ]
&BEGIN_PROVIDER [ integer, mo_exc_beta_curr ]
implicit none
BEGIN_DOC
! List of MOs in the current beta determinant
@ -1141,6 +1171,10 @@ END_PROVIDER
if (l /= elec_beta_num) then
stop 'error in number of beta electrons'
endif
call get_excitation_degree_spin(psi_det_beta(1,det_j), &
psi_det_beta(1,det_j_prev), &
mo_exc_beta_curr, N_int)
END_PROVIDER
BEGIN_PROVIDER [ double precision, det_alpha_value_curr ]
@ -1163,7 +1197,10 @@ END_PROVIDER
double precision :: ddet
integer :: i,j,k,imo,l
integer :: to_do(elec_alpha_num), n_to_do_old, n_to_do
double precision :: tmp_inv(elec_alpha_num_8)
real :: tmp_det(elec_alpha_num_8)
integer, save :: ifirst
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: tmp_inv, tmp_det
if (ifirst == 0) then
ifirst = 1
@ -1175,7 +1212,6 @@ END_PROVIDER
PROVIDE mo_value
if (det_i /= det_alpha_order(1) ) then
! if (det_i == -1 ) then
n_to_do = 0
do k=1,elec_alpha_num
@ -1186,6 +1222,69 @@ END_PROVIDER
endif
enddo
! make swaps and keep 1 update
if (n_to_do > 1 .and. mo_exc_alpha_curr == 1) then
if (iand(n_to_do+1,1)==1) then
det_alpha_value_curr = -det_alpha_value_curr
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
slater_matrix_alpha_inv_det = - slater_matrix_alpha_inv_det
endif
if (mo_list_alpha_curr(to_do(1)) == mo_list_alpha_prev(to_do(1)+1)) then
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
tmp_det(l) = slater_matrix_alpha(l,to_do(1))
tmp_inv(l) = slater_matrix_alpha_inv_det(l,to_do(1))
enddo
do k=to_do(1),to_do(n_to_do-1)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
slater_matrix_alpha(l,k) = slater_matrix_alpha(l,k+1)
slater_matrix_alpha_inv_det(l,k) = slater_matrix_alpha_inv_det(l,k+1)
enddo
enddo
k = to_do(n_to_do)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
slater_matrix_alpha(l,k) = tmp_det(l)
slater_matrix_alpha_inv_det(l,k) = tmp_inv(l)
enddo
to_do(1) = to_do(n_to_do)
else if (mo_list_alpha_curr(to_do(n_to_do)) == mo_list_alpha_prev(to_do(n_to_do)-1)) then
k = to_do(n_to_do)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
tmp_det(l) = slater_matrix_alpha(l,k)
tmp_inv(l) = slater_matrix_alpha_inv_det(l,k)
enddo
do k=to_do(n_to_do),to_do(2),-1
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
slater_matrix_alpha(l,k) = slater_matrix_alpha(l,k-1)
slater_matrix_alpha_inv_det(l,k) = slater_matrix_alpha_inv_det(l,k-1)
enddo
enddo
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_alpha_num_8
slater_matrix_alpha(l,to_do(1)) = tmp_det(l)
slater_matrix_alpha_inv_det(l,to_do(1)) = tmp_inv(l)
enddo
endif
n_to_do = 1
endif
ddet = 0.d0
if (n_to_do < shiftl(elec_alpha_num,1)) then
@ -1270,8 +1369,10 @@ END_PROVIDER
double precision :: ddet
integer :: i,j,k,imo,l
integer :: to_do(elec_alpha_num-mo_closed_num), n_to_do_old, n_to_do
double precision :: tmp_inv(elec_alpha_num_8)
real :: tmp_det(elec_alpha_num_8)
integer, save :: ifirst
if (elec_beta_num == 0) then
det_beta_value_curr = 0.d0
return
@ -1285,7 +1386,6 @@ END_PROVIDER
PROVIDE mo_value
if (det_j /= det_beta_order(1)) then
! if (det_j == -1) then
n_to_do = 0
do k=mo_closed_num+1,elec_beta_num
@ -1296,7 +1396,71 @@ END_PROVIDER
endif
enddo
! make swaps and keep 1 update
if (n_to_do > 1 .and. mo_exc_beta_curr == 1) then
if (iand(n_to_do+1,1)==1) then
det_beta_value_curr = -det_beta_value_curr
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
slater_matrix_beta_inv_det = - slater_matrix_beta_inv_det
endif
if (mo_list_beta_curr(to_do(1)) == mo_list_beta_prev(to_do(1)+1)) then
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
tmp_det(l) = slater_matrix_beta(l,to_do(1))
tmp_inv(l) = slater_matrix_beta_inv_det(l,to_do(1))
enddo
do k=to_do(1),to_do(n_to_do-1)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
slater_matrix_beta(l,k) = slater_matrix_beta(l,k+1)
slater_matrix_beta_inv_det(l,k) = slater_matrix_beta_inv_det(l,k+1)
enddo
enddo
k = to_do(n_to_do)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
slater_matrix_beta(l,k) = tmp_det(l)
slater_matrix_beta_inv_det(l,k) = tmp_inv(l)
enddo
to_do(1) = to_do(n_to_do)
else if (mo_list_beta_curr(to_do(n_to_do)) == mo_list_beta_prev(to_do(n_to_do)-1)) then
k = to_do(n_to_do)
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
tmp_det(l) = slater_matrix_beta(l,k)
tmp_inv(l) = slater_matrix_beta_inv_det(l,k)
enddo
do k=to_do(n_to_do),to_do(2),-1
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
slater_matrix_beta(l,k) = slater_matrix_beta(l,k-1)
slater_matrix_beta_inv_det(l,k) = slater_matrix_beta_inv_det(l,k-1)
enddo
enddo
!DIR$ VECTOR ALWAYS
!DIR$ VECTOR ALIGNED
do l=1,elec_beta_num_8
slater_matrix_beta(l,to_do(1)) = tmp_det(l)
slater_matrix_beta_inv_det(l,to_do(1)) = tmp_inv(l)
enddo
endif
n_to_do = 1
endif
ddet = 0.d0
if (n_to_do < shiftl(elec_beta_num,1)) then
do while ( n_to_do > 0 )
@ -1402,6 +1566,7 @@ END_PROVIDER
do j=1,det_alpha_num
det_i_prev = det_i
det_i = det_alpha_order(j)
if (j > 1) then
TOUCH det_i
@ -1416,7 +1581,8 @@ END_PROVIDER
enddo
det_i = det_alpha_order(1)
SOFT_TOUCH det_i
det_i_prev = det_alpha_order(1)
SOFT_TOUCH det_i det_i_prev
END_PROVIDER
@ -1449,6 +1615,7 @@ END_PROVIDER
do j=1,det_beta_num
det_j_prev = det_j
det_j = det_beta_order(j)
if (j > 1) then
TOUCH det_j
@ -1463,7 +1630,8 @@ END_PROVIDER
enddo
det_j = det_beta_order(1)
SOFT_TOUCH det_j
det_j_prev = det_beta_order(1)
SOFT_TOUCH det_j det_j_prev
END_PROVIDER