LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-22 12:23:30 +01:00
Code Releases Activity

Merge branch 'master' of gitlab.com:AbdAmmar/qmcchem

Browse Source 
Conflicts:
	src/det.irp.f
This commit is contained in:
Abdallah Ammar 2021-05-31 15:32:55 +02:00
commit 67f24016ac
5 changed files with 303 additions and 315 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
configure.sh
View File

@ -39,11 +39,11 @@ export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}" export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}" export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun" export QMCCHEM_MPIRUN="mpirun"
export QMCCHEM_MPIRUN_FLAGS="--bind-to-core" export QMCCHEM_MPIRUN_FLAGS=""
export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}" export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
#export QMCCHEM_NIC=ib0 #export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman source \${QMCCHEM_PATH}/irpf90/bin/irpman
#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh #source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
eval $(opam env) eval \$(opam env)
EOF EOF

3
ezfio_config/qmc.config
View File

@ -50,6 +50,9 @@ spindeterminants
psi_svd_alpha_unique double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states) psi_svd_alpha_unique double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_beta_unique double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states) psi_svd_beta_unique double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_coefs_unique double precision (spindeterminants_n_svd_coefs_unique,spindeterminants_n_states) psi_svd_coefs_unique double precision (spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_alpha_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states) psi_svd_alpha_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states)
psi_svd_beta_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states) psi_svd_beta_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states)
psi_svd_alpha_numtoselect integer (spindeterminants_n_svd_toselect,spindeterminants_n_states) psi_svd_alpha_numtoselect integer (spindeterminants_n_svd_toselect,spindeterminants_n_states)

8
src/PROPERTIES/properties_energy.irp.f
View File

@ -252,12 +252,10 @@ BEGIN_PROVIDER [ double precision, E_loc ]
enddo enddo
! Avoid divergence of E_loc and population explosion ! Avoid divergence of E_loc and population explosion
if (do_pseudo) then if (do_pseudo .and. (qmc_method == t_DMC) ) then
double precision :: delta_e double precision :: delta_e
! delta_e = E_loc-E_ref delta_e = E_loc-E_ref
! E_loc = E_ref + erf(delta_e*time_step_sq)/time_step_sq E_loc = E_ref + delta_e * dexp(-dabs(delta_e)*time_step_sq)
E_loc = max(2.d0*E_ref, E_loc)
! continue
endif endif
E_loc_min = min(E_loc,E_loc_min) E_loc_min = min(E_loc,E_loc_min)
E_loc_max = max(E_loc,E_loc_max) E_loc_max = max(E_loc,E_loc_max)

131
src/det.irp.f
View File

@ -323,7 +323,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER !OMP$ SIMD NOVECREMAINDER
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -331,7 +331,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1,4 do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) & 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) + S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -353,7 +353,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n do i=1,$n
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -367,7 +367,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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)
@ -380,7 +380,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj 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 S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -459,7 +459,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) !OMP$ SIMD REDUCTION(+:zj)
do i=1,$n-1,4 do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) & 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) + S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -482,7 +482,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-1 do i=1,$n-1
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -498,14 +498,14 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1 do i=1,$n-1
zj = zj + S_inv(i,$n)*u(i) zj = zj + S_inv(i,$n)*u(i)
enddo enddo
z($n) = zj + S_inv($n,$n)*u($n) z($n) = zj + S_inv($n,$n)*u($n)
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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)
@ -518,7 +518,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-1 do j=1,$n-1
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj 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 S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -534,7 +534,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z($n) zj = z($n)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER
do i=1,$n do i=1,$n
S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*zj S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*zj
enddo enddo
@ -607,7 +607,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER !OMP$ SIMD NOVECREMAINDER
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -615,7 +615,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-2,4 do i=1,$n-2,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) & 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) + S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -638,7 +638,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0 zj2 = 0.d0
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-2 do i=1,$n-2
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -660,7 +660,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj1 = 0.d0 zj1 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER
do i=1,$n-2 do i=1,$n-2
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -671,7 +671,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n) z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
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)
@ -683,7 +683,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2) zj2 = z(i+2)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-2 do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j) 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) S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -704,7 +704,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z(i) zj = z(i)
zj1= z(i+1) zj1= z(i+1)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1) !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1)
do j=1,$n-2 do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj*w(j) 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) S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -780,7 +780,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ SIMD !OMP$ SIMD
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -788,7 +788,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER !OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-3,4 do i=1,$n-3,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) & 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) + S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -812,7 +812,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0 zj2 = 0.d0
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) !OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-3 do i=1,$n-3
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -839,7 +839,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0 zj2 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2) !OMP$ SIMD REDUCTION(+:zj,zj1,zj2)
do i=1,$n-3 do i=1,$n-3
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -856,7 +856,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n) z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !OMP$ SIMD FIRSTPRIVATE(d_inv)
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)
@ -869,7 +869,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,$n-3 do j=1,$n-3
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj 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 S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -896,7 +896,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2) zj2 = z(i+2)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2) !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2)
do j=1,$n do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj 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 S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -980,7 +980,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zl = 0.d0 zl = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zl) !OMP$ SIMD REDUCTION(+:zl)
do i=1,n do i=1,n
zl = zl + S_inv(i,l)*u(i) zl = zl + S_inv(i,l)*u(i)
enddo enddo
@ -1006,7 +1006,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) !OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,n do i=1,n
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -1023,7 +1023,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = 0.d0 zj = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) !OMP$ SIMD REDUCTION(+:zj)
do i=1,n do i=1,n
zj = zj + S_inv(i,j)*u(i) zj = zj + S_inv(i,j)*u(i)
enddo enddo
@ -1031,14 +1031,14 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
enddo enddo
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !OMP$ SIMD FIRSTPRIVATE(d_inv)
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
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !OMP$ SIMD FIRSTPRIVATE(d_inv)
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)
@ -1051,7 +1051,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) !OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,n do j=1,n
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j) 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) S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -1064,7 +1064,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = z(i) zj = z(i)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj) !OMP$ SIMD FIRSTPRIVATE(lambda,zj)
do j=1,n do j=1,n
S_inv(j,i) = S_inv(j,i)*lambda -zj*w(j) S_inv(j,i) = S_inv(j,i)*lambda -zj*w(j)
enddo enddo
@ -1703,30 +1703,20 @@ END_PROVIDER
, 1.d0, psi_svd_beta_unique(:,:,1), size(psi_svd_beta_unique,1), det_beta_value, 1 & , 1.d0, psi_svd_beta_unique(:,:,1), size(psi_svd_beta_unique,1), det_beta_value, 1 &
, 0.d0, det_beta_value_SVD_unique, 1) , 0.d0, det_beta_value_SVD_unique, 1)
do mm = 1, 4 call dgemm('N', 'N', 4*elec_alpha_num, n_svd_coefs_unique, det_alpha_num, 1.d0 &
call dgemm('N', 'N', elec_alpha_num, n_svd_coefs_unique, det_alpha_num, 1.d0 & , det_alpha_grad_lapl, 4*size(det_alpha_grad_lapl,2) &
, det_alpha_grad_lapl(mm,:,:), size(det_alpha_grad_lapl,2) & , psi_svd_alpha_unique, size(psi_svd_alpha_unique,1) &
, psi_svd_alpha_unique(:,:,1), size(psi_svd_alpha_unique,1) & , 0.d0, det_alpha_grad_lapl_SVD_unique, 4*size(det_alpha_grad_lapl_SVD_unique,2) )
, 0.d0, det_alpha_grad_lapl_SVD_unique(mm,:,:), size(det_alpha_grad_lapl_SVD_unique,2) ) if (elec_beta_num /= 0) then
if (elec_beta_num /= 0) then call dgemm('N', 'N', 4*elec_beta_num, n_svd_coefs_unique, det_beta_num, 1.d0 &
call dgemm('N', 'N', elec_beta_num, n_svd_coefs_unique, det_beta_num, 1.d0 & , det_beta_grad_lapl, 4*size(det_beta_grad_lapl,2) &
, det_beta_grad_lapl(mm,:,:), size(det_beta_grad_lapl,2) & , psi_svd_beta_unique, size(psi_svd_beta_unique,1) &
, psi_svd_beta_unique(:,:,1), size(psi_svd_beta_unique,1) & , 0.d0, det_beta_grad_lapl_SVD_unique, 4*size(det_beta_grad_lapl_SVD_unique,2) )
, 0.d0, det_beta_grad_lapl_SVD_unique(mm,:,:), size(det_beta_grad_lapl_SVD_unique,2) ) endif
endif
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ logical, utilise_SVD ] BEGIN_PROVIDER [ logical, utilise_SVD ]
&BEGIN_PROVIDER [ integer, n_svd_coefs ] &BEGIN_PROVIDER [ integer, n_svd_coefs ]
implicit none implicit none
@ -1856,14 +1846,15 @@ END_PROVIDER
! !!! ! !!!
if (do_pseudo) then if (do_pseudo) then
! det_alpha_pseudo_SVD = det_alpha_pseudo @ psi_svd_alpha * psidet_inv_SVD ! det_alpha_pseudo_SVD = det_alpha_pseudo @ psi_svd_alpha * psidet_inv_SVD
call dgemm('N', 'N', elec_alpha_num, n_svd_coefs , det_alpha_num, psidet_inv_SVD & call dgemm('N', 'N', 4*elec_alpha_num, n_svd_coefs , det_alpha_num, psidet_inv_SVD &
, det_alpha_pseudo, size(det_alpha_pseudo,1), psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) & , det_alpha_pseudo, size(det_alpha_pseudo,1), psi_svd_alpha(1,1,1) &
, 0.d0, det_alpha_pseudo_SVD, size(det_alpha_pseudo_SVD,1) ) , size(psi_svd_alpha,1), 0.d0, det_alpha_pseudo_SVD, size(det_alpha_pseudo_SVD,1) )
! !!! ! !!!
if (elec_beta_num /= 0) then if (elec_beta_num /= 0) then
! det_beta_pseudo_SVD = det_beta_pseudo @ psi_svd_beta * psidet_inv_SVD ! det_beta_pseudo_SVD = det_beta_pseudo @ psi_svd_beta * psidet_inv_SVD
call dgemm('N', 'N', elec_beta_num, n_svd_coefs , det_beta_num, psidet_inv_SVD & call dgemm('N', 'N', 4*elec_beta_num, n_svd_coefs , det_beta_num, psidet_inv_SVD &
, det_beta_pseudo(elec_alpha_num+1,1), size(det_beta_pseudo,1), psi_svd_beta(:,:,1), size(psi_svd_beta,1) & , det_beta_pseudo(elec_alpha_num+1,1), size(det_beta_pseudo,1) &
, psi_svd_beta(1,1,1), size(psi_svd_beta,1) &
, 0.d0, det_beta_pseudo_SVD(elec_alpha_num+1,1), size(det_beta_pseudo_SVD,1) ) , 0.d0, det_beta_pseudo_SVD(elec_alpha_num+1,1), size(det_beta_pseudo_SVD,1) )
endif endif
endif endif
@ -1912,21 +1903,17 @@ END_PROVIDER
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!! ! !!!
do mm = 1, 4 call dgemm('N', 'N', 4*elec_alpha_num, n_svd_coefs, det_alpha_num, 1.d0 &
! !!! , det_alpha_grad_lapl, 4*size(det_alpha_grad_lapl,2) &
call dgemm('N', 'N', elec_alpha_num, n_svd_coefs, det_alpha_num, 1.d0 & , psi_svd_alpha, size(psi_svd_alpha,1) &
, det_alpha_grad_lapl(mm,:,:), size(det_alpha_grad_lapl,2) & , 0.d0, det_alpha_grad_lapl_SVD, 4*size(det_alpha_grad_lapl_SVD,2) )
, psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) & ! !!!
, 0.d0, det_alpha_grad_lapl_SVD(mm,:,:), size(det_alpha_grad_lapl_SVD,2) ) if (elec_beta_num /= 0) then
! !!! call dgemm('N', 'N', 4*elec_beta_num, n_svd_coefs, det_beta_num, 1.d0 &
if (elec_beta_num /= 0) then , det_beta_grad_lapl, 4*size(det_beta_grad_lapl,2) &
call dgemm('N', 'N', elec_beta_num, n_svd_coefs, det_beta_num, 1.d0 & , psi_svd_beta, size(psi_svd_beta,1) &
, det_beta_grad_lapl(mm,:,:), size(det_beta_grad_lapl,2) & , 0.d0, det_beta_grad_lapl_SVD, 4*size(det_beta_grad_lapl_SVD,2) )
, psi_svd_beta(:,:,1), size(psi_svd_beta,1) & endif
, 0.d0, det_beta_grad_lapl_SVD(mm,:,:), size(det_beta_grad_lapl_SVD,2) )
endif
! !!!
enddo
! !!! ! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~

10
src/mo.irp.f
View File

@ -709,7 +709,7 @@ subroutine sparse_full_mv(A,LDA, &
! call MM_PREFETCH (A(1,indices(4)),3) ! call MM_PREFETCH (A(1,indices(4)),3)
! IRP_ENDIF ! IRP_ENDIF
!DIR$ SIMD !OMP$ SIMD
do j=1,LDC do j=1,LDC
C1(j) = 0. C1(j) = 0.
C2(j) = 0. C2(j) = 0.
@ -755,7 +755,7 @@ subroutine sparse_full_mv(A,LDA, &
do k=0,LDA-1,$IRP_ALIGN/4 do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d21,d31,d41) !OMP$ SIMD FIRSTPRIVATE(d11,d21,d31,d41)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
! IRP_IF NO_PREFETCH ! IRP_IF NO_PREFETCH
! IRP_ELSE ! IRP_ELSE
@ -769,7 +769,7 @@ subroutine sparse_full_mv(A,LDA, &
enddo enddo
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d12,d22,d32,d42,d13,d23,d33,d43) !OMP$ SIMD FIRSTPRIVATE(d12,d22,d32,d42,d13,d23,d33,d43)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22& C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22&
+ A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42 + A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42
@ -778,7 +778,7 @@ subroutine sparse_full_mv(A,LDA, &
enddo enddo
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d14,d24,d34,d44,d15,d25,d35,d45) !OMP$ SIMD FIRSTPRIVATE(d14,d24,d34,d44,d15,d25,d35,d45)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24& C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24&
+ A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44 + A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44
@ -799,7 +799,7 @@ subroutine sparse_full_mv(A,LDA, &
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
do k=0,LDA-1,$IRP_ALIGN/4 do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15) !OMP$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11 C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12