mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Acceleration of Davidson for Nint>1
This commit is contained in:
parent
e6c8cf2e25
commit
c07b0381b7
@ -89,8 +89,11 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,1)
|
||||
do sh2=sh,shortcut(0,1)
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = popcnt(xor(version(1,sh,1), version(1,sh2,1)))
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
do ni=2,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
@ -108,20 +111,24 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),endi
|
||||
jloop: do j=shortcut(sh2,1),endi
|
||||
org_j = sort_idx(j,1)
|
||||
ext = exa
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
enddo
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if(ext > 4) then
|
||||
cycle jloop
|
||||
endif
|
||||
enddo
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if(ext > 4) then
|
||||
cycle jloop
|
||||
endif
|
||||
end do
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
enddo
|
||||
enddo jloop
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -133,17 +140,18 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),i-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = 0
|
||||
do ni=1,Nint
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
end do
|
||||
if(ext == 4) then
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
enddo
|
||||
end if
|
||||
if(ext /= 4) then
|
||||
cycle
|
||||
endif
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
@ -350,8 +358,9 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),i-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = 0
|
||||
do ni=1,Nint
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
@ -392,8 +401,9 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),endi
|
||||
ext = exa
|
||||
do ni=1,Nint
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
|
Loading…
Reference in New Issue
Block a user