mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-08 12:26:01 +02:00
s2 complex
This commit is contained in:
Kevin Gasperich
parent
dffd10375b
commit
3982ee4479
|
|
@ -1,179 +1,171 @@
|
||||||
subroutine u_0_S2_u_0_complex(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
subroutine u_0_S2_u_0_complex(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||||||
!todo: modify/implement for complex
|
use bitmasks
|
||||||
print*,irp_here,' not implemented for complex'
|
implicit none
|
||||||
stop -1
|
BEGIN_DOC
|
||||||
! use bitmasks
|
! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
|
||||||
! implicit none
|
!
|
||||||
! BEGIN_DOC
|
! n : number of determinants
|
||||||
! ! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
|
!
|
||||||
! !
|
END_DOC
|
||||||
! ! n : number of determinants
|
integer, intent(in) :: n,Nint, N_st, sze_8
|
||||||
! !
|
double precision, intent(out) :: e_0(N_st)
|
||||||
! END_DOC
|
complex*16, intent(in) :: u_0(sze_8,N_st)
|
||||||
! integer, intent(in) :: n,Nint, N_st, sze_8
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
! double precision, intent(out) :: e_0(N_st)
|
|
||||||
! double precision, intent(in) :: u_0(sze_8,N_st)
|
complex*16, allocatable :: v_0(:,:)
|
||||||
! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
double precision :: u_dot_u_complex
|
||||||
!
|
complex*16 :: u_dot_v_complex
|
||||||
! double precision, allocatable :: v_0(:,:)
|
integer :: i,j
|
||||||
! double precision :: u_dot_u,u_dot_v
|
allocate (v_0(sze_8,N_st))
|
||||||
! integer :: i,j
|
|
||||||
! allocate (v_0(sze_8,N_st))
|
call s2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||||||
!
|
do i=1,N_st
|
||||||
! call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
e_0(i) = dble(u_dot_v_complex(u_0(1,i),v_0(1,i),n))/u_dot_u_complex(u_0(1,i),n) + S_z2_Sz
|
||||||
! do i=1,N_st
|
enddo
|
||||||
! e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz
|
|
||||||
! enddo
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine S2_u_0_complex(v_0,u_0,n,keys_tmp,Nint)
|
subroutine S2_u_0_complex(v_0,u_0,n,keys_tmp,Nint)
|
||||||
!todo: modify/implement for complex
|
use bitmasks
|
||||||
print*,irp_here,' not implemented for complex'
|
implicit none
|
||||||
stop -1
|
BEGIN_DOC
|
||||||
! use bitmasks
|
! Computes v_0 = S^2|u_0>
|
||||||
! implicit none
|
!
|
||||||
! BEGIN_DOC
|
! n : number of determinants
|
||||||
! ! Computes v_0 = S^2|u_0>
|
!
|
||||||
! !
|
END_DOC
|
||||||
! ! n : number of determinants
|
integer, intent(in) :: n,Nint
|
||||||
! !
|
complex*16, intent(out) :: v_0(n)
|
||||||
! END_DOC
|
complex*16, intent(in) :: u_0(n)
|
||||||
! integer, intent(in) :: n,Nint
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
! double precision, intent(out) :: v_0(n)
|
call s2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,1,n)
|
||||||
! double precision, intent(in) :: u_0(n)
|
|
||||||
! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
|
||||||
! call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n)
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine S2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
subroutine S2_u_0_nstates_complex(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||||||
!todo: modify/implement for complex
|
use bitmasks
|
||||||
print*,irp_here,' not implemented for complex'
|
implicit none
|
||||||
stop -1
|
BEGIN_DOC
|
||||||
! use bitmasks
|
! Computes v_0 = S^2|u_0>
|
||||||
! implicit none
|
!
|
||||||
! BEGIN_DOC
|
! n : number of determinants
|
||||||
! ! Computes v_0 = S^2|u_0>
|
!
|
||||||
! !
|
END_DOC
|
||||||
! ! n : number of determinants
|
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||||
! !
|
complex*16, intent(out) :: v_0(sze_8,N_st)
|
||||||
! END_DOC
|
complex*16, intent(in) :: u_0(sze_8,N_st)
|
||||||
! integer, intent(in) :: N_st,n,Nint, sze_8
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
! double precision, intent(out) :: v_0(sze_8,N_st)
|
double precision :: s2_tmp
|
||||||
! double precision, intent(in) :: u_0(sze_8,N_st)
|
complex*16, allocatable :: vt(:,:)
|
||||||
! integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
integer :: i,j,k,l, jj,ii
|
||||||
! double precision :: s2_tmp
|
integer :: i0, j0
|
||||||
! double precision, allocatable :: vt(:,:)
|
|
||||||
! integer :: i,j,k,l, jj,ii
|
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
||||||
! integer :: i0, j0
|
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
||||||
!
|
integer(bit_kind) :: sorted_i(Nint)
|
||||||
! integer, allocatable :: shortcut(:,:), sort_idx(:,:)
|
|
||||||
! integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
||||||
! integer(bit_kind) :: sorted_i(Nint)
|
|
||||||
!
|
|
||||||
! integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
|
ASSERT (Nint > 0)
|
||||||
!
|
ASSERT (Nint == N_int)
|
||||||
!
|
ASSERT (n>0)
|
||||||
! ASSERT (Nint > 0)
|
PROVIDE ref_bitmask_energy
|
||||||
! ASSERT (Nint == N_int)
|
|
||||||
! ASSERT (n>0)
|
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
||||||
! PROVIDE ref_bitmask_energy
|
v_0 = (0.d0,0.d0)
|
||||||
!
|
|
||||||
! allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
|
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||||
! v_0 = 0.d0
|
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||||
!
|
|
||||||
! call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
! call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
!$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||||
!
|
!$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
|
||||||
! !$OMP PARALLEL DEFAULT(NONE) &
|
allocate(vt(sze_8,N_st))
|
||||||
! !$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
vt = (0.d0,0.d0)
|
||||||
! !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
|
|
||||||
! allocate(vt(sze_8,N_st))
|
do sh=1,shortcut(0,1)
|
||||||
! vt = 0.d0
|
!$OMP DO SCHEDULE(static,1)
|
||||||
!
|
do sh2=sh,shortcut(0,1)
|
||||||
! do sh=1,shortcut(0,1)
|
exa = 0
|
||||||
! !$OMP DO SCHEDULE(static,1)
|
do ni=1,Nint
|
||||||
! do sh2=sh,shortcut(0,1)
|
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||||
! exa = 0
|
end do
|
||||||
! do ni=1,Nint
|
if(exa > 2) then
|
||||||
! exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
cycle
|
||||||
! end do
|
end if
|
||||||
! if(exa > 2) then
|
|
||||||
! cycle
|
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||||
! end if
|
org_i = sort_idx(i,1)
|
||||||
!
|
if(sh==sh2) then
|
||||||
! do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
endi = i-1
|
||||||
! org_i = sort_idx(i,1)
|
else
|
||||||
! if(sh==sh2) then
|
endi = shortcut(sh2+1,1)-1
|
||||||
! endi = i-1
|
end if
|
||||||
! else
|
do ni=1,Nint
|
||||||
! endi = shortcut(sh2+1,1)-1
|
sorted_i(ni) = sorted(ni,i,1)
|
||||||
! end if
|
enddo
|
||||||
! do ni=1,Nint
|
|
||||||
! sorted_i(ni) = sorted(ni,i,1)
|
do j=shortcut(sh2,1),endi
|
||||||
! enddo
|
org_j = sort_idx(j,1)
|
||||||
!
|
ext = exa
|
||||||
! do j=shortcut(sh2,1),endi
|
do ni=1,Nint
|
||||||
! org_j = sort_idx(j,1)
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||||
! ext = exa
|
end do
|
||||||
! do ni=1,Nint
|
if(ext <= 4) then
|
||||||
! ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
|
||||||
! end do
|
do istate=1,N_st
|
||||||
! if(ext <= 4) then
|
vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
|
||||||
! call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
|
vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
|
||||||
! do istate=1,N_st
|
enddo
|
||||||
! vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
|
endif
|
||||||
! vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
|
enddo
|
||||||
! enddo
|
enddo
|
||||||
! endif
|
enddo
|
||||||
! enddo
|
!$OMP END DO NOWAIT
|
||||||
! enddo
|
enddo
|
||||||
! enddo
|
|
||||||
! !$OMP END DO NOWAIT
|
do sh=1,shortcut(0,2)
|
||||||
! enddo
|
!$OMP DO
|
||||||
!
|
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||||
! do sh=1,shortcut(0,2)
|
org_i = sort_idx(i,2)
|
||||||
! !$OMP DO
|
do j=shortcut(sh,2),i-1
|
||||||
! do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
org_j = sort_idx(j,2)
|
||||||
! org_i = sort_idx(i,2)
|
ext = 0
|
||||||
! do j=shortcut(sh,2),i-1
|
do ni=1,Nint
|
||||||
! org_j = sort_idx(j,2)
|
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||||
! ext = 0
|
end do
|
||||||
! do ni=1,Nint
|
if(ext == 4) then
|
||||||
! ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
|
||||||
! end do
|
do istate=1,N_st
|
||||||
! if(ext == 4) then
|
vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
|
||||||
! call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
|
vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
|
||||||
! do istate=1,N_st
|
enddo
|
||||||
! vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
|
end if
|
||||||
! vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
|
end do
|
||||||
! enddo
|
end do
|
||||||
! end if
|
!$OMP END DO NOWAIT
|
||||||
! end do
|
enddo
|
||||||
! end do
|
!$OMP BARRIER
|
||||||
! !$OMP END DO NOWAIT
|
|
||||||
! enddo
|
do istate=1,N_st
|
||||||
! !$OMP BARRIER
|
do i=n,1,-1
|
||||||
!
|
!$OMP ATOMIC
|
||||||
! do istate=1,N_st
|
v_0(i,istate) = v_0(i,istate) + vt(i,istate)
|
||||||
! do i=n,1,-1
|
enddo
|
||||||
! !$OMP ATOMIC
|
enddo
|
||||||
! v_0(i,istate) = v_0(i,istate) + vt(i,istate)
|
|
||||||
! enddo
|
deallocate(vt)
|
||||||
! enddo
|
!$OMP END PARALLEL
|
||||||
!
|
|
||||||
! deallocate(vt)
|
do i=1,n
|
||||||
! !$OMP END PARALLEL
|
call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
|
||||||
!
|
do istate=1,N_st
|
||||||
! do i=1,n
|
v_0(i,istate) += s2_tmp * u_0(i,istate)
|
||||||
! call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
|
enddo
|
||||||
! do istate=1,N_st
|
enddo
|
||||||
! v_0(i,istate) += s2_tmp * u_0(i,istate)
|
|
||||||
! enddo
|
deallocate (shortcut, sort_idx, sorted, version)
|
||||||
! enddo
|
|
||||||
!
|
|
||||||
! deallocate (shortcut, sort_idx, sorted, version)
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -190,19 +182,20 @@ subroutine get_uJ_s2_uI_complex(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_key
|
||||||
! use bitmasks
|
! use bitmasks
|
||||||
! integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
|
! integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
|
||||||
! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
|
! integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
|
||||||
! double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
|
! complex*16, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
|
||||||
! double precision, intent(out) :: s2(nstates,nstates)
|
! complex*16, intent(out) :: s2(nstates,nstates)
|
||||||
! double precision :: s2_tmp,accu
|
! double precision :: s2_tmp
|
||||||
|
! complex*16 :: accu
|
||||||
! integer :: i,j,l,jj,ll,kk
|
! integer :: i,j,l,jj,ll,kk
|
||||||
! integer, allocatable :: idx(:)
|
! integer, allocatable :: idx(:)
|
||||||
! BEGIN_DOC
|
! BEGIN_DOC
|
||||||
! ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
! ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
||||||
! ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
! ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
||||||
! END_DOC
|
! END_DOC
|
||||||
! s2 = 0.d0
|
! s2 = (0.d0,0.d0)
|
||||||
! do ll = 1, nstates
|
! do ll = 1, nstates
|
||||||
! do jj = 1, nstates
|
! do jj = 1, nstates
|
||||||
! accu = 0.d0
|
! accu = (0.d0,0.d0)
|
||||||
! !$OMP PARALLEL DEFAULT(NONE) &
|
! !$OMP PARALLEL DEFAULT(NONE) &
|
||||||
! !$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
|
! !$OMP PRIVATE (i,j,kk,idx,s2_tmp) &
|
||||||
! !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
|
! !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
|
||||||
|
|
@ -211,12 +204,12 @@ subroutine get_uJ_s2_uI_complex(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_key
|
||||||
! !$OMP DO SCHEDULE(dynamic)
|
! !$OMP DO SCHEDULE(dynamic)
|
||||||
! do i = n,1,-1 ! Better OMP scheduling
|
! do i = n,1,-1 ! Better OMP scheduling
|
||||||
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
|
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
|
||||||
! accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
|
! accu += dconjg(psi_coefs_tmp(i,ll)) * s2_tmp * psi_coefs_tmp(i,jj)
|
||||||
! call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
! call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
||||||
! do kk=1,idx(0)
|
! do kk=1,idx(0)
|
||||||
! j = idx(kk)
|
! j = idx(kk)
|
||||||
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
|
! call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
|
||||||
! accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
|
! accu += dconjg(psi_coefs_tmp(i,ll)) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
|
||||||
! enddo
|
! enddo
|
||||||
! enddo
|
! enddo
|
||||||
! !$OMP END DO
|
! !$OMP END DO
|
||||||
|
|
|
||||||
|
|
@ -34,14 +34,12 @@ determinants:
|
||||||
might be able to combine some providers??
|
might be able to combine some providers??
|
||||||
(done) psi_energy_mono_elec.irp.f
|
(done) psi_energy_mono_elec.irp.f
|
||||||
(done) ref_bitmask.irp.f
|
(done) ref_bitmask.irp.f
|
||||||
(****) s2{,_complex}.irp.f
|
(done?) s2{,_complex}.irp.f
|
||||||
made copies of needed functions for complex
|
remaining functions not needed?
|
||||||
still need to do implementation
|
|
||||||
(done) single_excitations.irp.f
|
(done) single_excitations.irp.f
|
||||||
(done?) single_excitation_two_e.irp.f
|
(done?) single_excitation_two_e.irp.f
|
||||||
(done?) slater_rules.irp.f
|
(done?) slater_rules.irp.f
|
||||||
(done?) slater_rules_wee_mono.irp.f
|
(done?) slater_rules_wee_mono.irp.f
|
||||||
check indices for complex
|
|
||||||
(done) sort_dets_ab.irp.f
|
(done) sort_dets_ab.irp.f
|
||||||
spindeterminants.ezfio_config
|
spindeterminants.ezfio_config
|
||||||
need svd complex?
|
need svd complex?
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user