mirror of https://gitlab.com/scemama/qmcchem.git
Swaps in determinants
This commit is contained in:
parent
248545e558
commit
3815c4ef35
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@ -10,7 +10,7 @@ ALIGN="32"
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## FORTRAN compiler
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FC="ifort"
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FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback
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FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback
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LIB="-mkl=sequential"
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## IRPF90
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248
src/det.irp.f
248
src/det.irp.f
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@ -1,18 +1,22 @@
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BEGIN_PROVIDER [ integer, det_i ]
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BEGIN_PROVIDER [ integer, det_i ]
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&BEGIN_PROVIDER [ integer, det_i_prev ]
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BEGIN_DOC
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! Current running alpha determinant
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END_DOC
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det_i=det_alpha_order(1)
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det_i_prev=det_alpha_order(1)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, det_j ]
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BEGIN_PROVIDER [ integer, det_j ]
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&BEGIN_PROVIDER [ integer, det_j_prev ]
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BEGIN_DOC
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! Current running beta determinant
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END_DOC
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det_j=det_beta_order(1)
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det_j_prev=det_beta_order(1)
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END_PROVIDER
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@ -323,7 +327,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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double precision :: zj, zj1, zj2, zj3
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!DIR$ NOPREFETCH
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!OMP$ SIMD NOVECREMAINDER
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do i=1,$n
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u(i) = m(i) - S(i,l)
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enddo
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@ -331,7 +334,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
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do i=1,$n-1,4
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zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
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+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
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@ -353,7 +355,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj3 = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
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do i=1,$n
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -367,7 +368,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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enddo
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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do i=1,$n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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@ -380,7 +380,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj3 = z(i+3)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
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do j=1,$n
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S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
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S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
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@ -459,7 +458,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj)
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do i=1,$n-1,4
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zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
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+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
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@ -482,7 +480,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj3 = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
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do i=1,$n-1
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -498,14 +495,12 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
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do i=1,$n-1
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zj = zj + S_inv(i,$n)*u(i)
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enddo
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z($n) = zj + S_inv($n,$n)*u($n)
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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do i=1,$n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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@ -518,7 +513,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj3 = z(i+3)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
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do j=1,$n-1
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S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
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S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
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@ -534,7 +528,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = z($n)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER
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do i=1,$n
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S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*zj
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enddo
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@ -607,7 +600,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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double precision :: zj, zj1, zj2, zj3
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!DIR$ NOPREFETCH
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!OMP$ SIMD NOVECREMAINDER
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do i=1,$n
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u(i) = m(i) - S(i,l)
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enddo
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@ -615,7 +607,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
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do i=1,$n-2,4
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zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
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+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
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@ -638,7 +629,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj2 = 0.d0
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zj3 = 0.d0
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!DIR$ VECTOR ALIGNED
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
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do i=1,$n-2
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -660,7 +650,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj1 = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER
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do i=1,$n-2
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -671,7 +660,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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do i=1,$n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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@ -683,7 +671,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj2 = z(i+2)
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zj3 = z(i+3)
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!DIR$ VECTOR ALIGNED
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
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do j=1,$n-2
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S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
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S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
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@ -704,7 +691,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = z(i)
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zj1= z(i+1)
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!DIR$ VECTOR ALIGNED
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1)
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do j=1,$n-2
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S_inv(j,i ) = S_inv(j,i )*lambda -zj*w(j)
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S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
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@ -780,7 +766,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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double precision :: zj, zj1, zj2, zj3
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!OMP$ SIMD
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do i=1,$n
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u(i) = m(i) - S(i,l)
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enddo
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@ -788,7 +773,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
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do i=1,$n-3,4
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zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
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+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
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@ -812,7 +796,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj2 = 0.d0
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zj3 = 0.d0
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!DIR$ VECTOR ALIGNED
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
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do i=1,$n-3
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -839,7 +822,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj2 = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2)
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do i=1,$n-3
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -856,7 +838,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv)
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do i=1,$n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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@ -869,7 +850,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj3 = z(i+3)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
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do j=1,$n-3
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S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
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S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
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@ -896,7 +876,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
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zj2 = z(i+2)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2)
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do j=1,$n
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S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
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S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
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@ -980,7 +959,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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zl = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zl)
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do i=1,n
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zl = zl + S_inv(i,l)*u(i)
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enddo
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@ -988,7 +966,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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d_inv = 1.d0/d
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d = d+zl
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lambda = d*d_inv
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!
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if ( dabs(lambda) < 1.d-3 ) then
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d = 0.d0
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return
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@ -1006,7 +984,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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zj3 = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
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do i=1,n
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zj = zj + S_inv(i,j )*u(i)
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zj1 = zj1 + S_inv(i,j+1)*u(i)
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@ -1023,7 +1000,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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zj = 0.d0
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD REDUCTION(+:zj)
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do i=1,n
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zj = zj + S_inv(i,j)*u(i)
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enddo
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@ -1031,14 +1007,12 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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enddo
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv)
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do i=1,n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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enddo
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(d_inv)
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do i=1,n
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w(i) = S_inv(i,l)*d_inv
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S(i,l) = m(i)
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@ -1051,7 +1025,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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zj3 = z(i+3)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
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do j=1,n
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S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
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S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
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@ -1064,7 +1037,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
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zj = z(i)
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!DIR$ VECTOR ALIGNED
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!DIR$ NOPREFETCH
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!OMP$ SIMD FIRSTPRIVATE(lambda,zj)
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do j=1,n
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S_inv(j,i) = S_inv(j,i)*lambda -zj*w(j)
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enddo
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@ -1100,8 +1072,61 @@ subroutine bitstring_to_list( string, list, n_elements, Nint)
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enddo
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end
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subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
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implicit none
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BEGIN_DOC
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! Returns the excitation degree between two determinants.
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END_DOC
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integer, intent(in) :: Nint
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integer(8), intent(in) :: key1(Nint)
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integer(8), intent(in) :: key2(Nint)
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integer, intent(out) :: degree
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integer(8) :: xorvec(32)
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integer :: l
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ASSERT (Nint > 0)
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ASSERT (Nint <= 32)
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select case (Nint)
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case (1)
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xorvec(1) = xor( key1(1), key2(1))
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degree = popcnt(xorvec(1))
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case (2)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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degree = popcnt(xorvec(1))+popcnt(xorvec(2))
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case (3)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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xorvec(3) = xor( key1(3), key2(3))
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degree = sum(popcnt(xorvec(1:3)))
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case (4)
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xorvec(1) = xor( key1(1), key2(1))
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xorvec(2) = xor( key1(2), key2(2))
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xorvec(3) = xor( key1(3), key2(3))
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xorvec(4) = xor( key1(4), key2(4))
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degree = sum(popcnt(xorvec(1:4)))
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case default
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do l=1,Nint
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xorvec(l) = xor( key1(l), key2(l))
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enddo
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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
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue