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Accelerated MRSC2

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This commit is contained in:
Anthony Scemama 2016-11-30 21:12:21 +01:00
parent eb8f1757ab
commit 3adf8cdcb7
2 changed files with 19 additions and 41 deletions
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36
plugins/mrcc_selected/dressing_slave.irp.f
View File

@ -74,8 +74,6 @@ subroutine mrsc2_dressing_slave(thread,iproc)
ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
end do
!delta = 0.d0
!delta_s2 = 0.d0
n = 0
delta(:,0,:) = 0d0
delta(:,:nlink(J),1) = 0d0
@ -129,25 +127,10 @@ subroutine mrsc2_dressing_slave(thread,iproc)
if(h_cache(J,i) == 0.d0) cycle
if(h_cache(i_I,i) == 0.d0) cycle
!ok = .false.
!do i_state=1, N_states
! if(lambda_mrcc(i_state, i) /= 0d0) then
! ok = .true.
! exit
! end if
!end do
!if(.not. ok) cycle
!
komon(0) += 1
kn = komon(0)
komon(kn) = i
! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states
dkI = h_cache(J,i) * dij(i_I, i, i_state)
dleat(i_state, kn, 1) = dkI
@ -163,25 +146,21 @@ subroutine mrsc2_dressing_slave(thread,iproc)
komoned = .true.
end if
integer :: hpmin(2)
hpmin(1) = 2 - HP(1,k)
hpmin(2) = 2 - HP(2,k)
do m = 1, komon(0)
i = komon(m)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
! if(is_in_wavefunction(det_tmp, N_int)) cycle
if(HP(1,i) <= hpmin(1) .and. HP(2,i) <= hpmin(2) ) then
cycle
end if
!if(isInCassd(det_tmp, N_int)) cycle
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle
do i_state = 1, N_states
!if(lambda_mrcc(i_state, i) == 0d0) cycle
!contrib = h_cache(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
delta(i_state,ll,1) += contrib
@ -192,7 +171,6 @@ subroutine mrsc2_dressing_slave(thread,iproc)
endif
if(I_i == J) cycle
!contrib = h_cache(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1)
delta(i_state,kk,2) += contrib

24
src/Determinants/determinants.irp.f
View File

@ -861,14 +861,14 @@ subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
res = det
if(p1 /= 0) then
ii = (p1-1)/bit_kind_size + 1
pos = mod(p1-1, bit_kind_size)!iand(p1-1,bit_kind_size-1)
ii = ishft(p1-1,-bit_kind_shift) + 1
pos = p1-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
res(ii, s1) = ibset(res(ii, s1), pos)
end if
ii = (p2-1)/bit_kind_size + 1
pos = mod(p2-1, bit_kind_size)!iand(p2-1,bit_kind_size-1)
ii = ishft(p2-1,-bit_kind_shift) + 1
pos = p2-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
res(ii, s2) = ibset(res(ii, s2), pos)
@ -890,14 +890,14 @@ subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
res = det
if(h1 /= 0) then
ii = (h1-1)/bit_kind_size + 1
pos = mod(h1-1, bit_kind_size)!iand(h1-1,bit_kind_size-1)
ii = ishft(h1-1,-bit_kind_shift) + 1
pos = h1-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
res(ii, s1) = ibclr(res(ii, s1), pos)
end if
ii = (h2-1)/bit_kind_size + 1
pos = mod(h2-1, bit_kind_size)!iand(h2-1,bit_kind_size-1)
ii = ishft(h2-1,-bit_kind_shift) + 1
pos = h2-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
res(ii, s2) = ibclr(res(ii, s2), pos)
@ -917,8 +917,8 @@ subroutine apply_particle(det, s1, p1, res, ok, Nint)
ok = .false.
res = det
ii = (p1-1)/bit_kind_size + 1
pos = mod(p1-1, bit_kind_size)!iand(p1-1,bit_kind_size-1)
ii = ishft(p1-1,-bit_kind_shift) + 1
pos = p1-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
res(ii, s1) = ibset(res(ii, s1), pos)
@ -939,8 +939,8 @@ subroutine apply_hole(det, s1, h1, res, ok, Nint)
ok = .false.
res = det
ii = (h1-1)/bit_kind_size + 1
pos = mod(h1-1, bit_kind_size)!iand(h1-1,bit_kind_size-1)
ii = ishft(h1-1,-bit_kind_shift) + 1
pos = h1-1-ishft(ii-1,bit_kind_shift)
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
res(ii, s1) = ibclr(res(ii, s1), pos)