LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-09 20:48:47 +01:00
Code Issues Releases Wiki Activity

optimized davidson_process

Browse Source
This commit is contained in:
Yann Garniron 2016-10-04 15:29:53 +02:00
parent 71c84f78f1
commit f46b9ebe87
2 changed files with 20 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
config/gfortran_avx.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -ffree-line-length-none -I . -mavx FC : gfortran -ffree-line-length-none -I . -mavx -g
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32

26
src/Davidson/davidson_parallel.irp.f
View File

@ -18,9 +18,11 @@ subroutine davidson_process(block, N, idx, vt, st)
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
integer(bit_kind) :: sorted_i(N_int) integer(bit_kind) :: sorted_i(N_int)
double precision :: s2, hij double precision :: s2, hij
logical :: wrotten(dav_size)
wrotten = .false.
vt = 0d0 ! vt = 0d0
st = 0d0 ! st = 0d0
N = dav_size N = dav_size
do i=1,N do i=1,N
@ -58,11 +60,21 @@ subroutine davidson_process(block, N, idx, vt, st)
if(ext <= 4) then if(ext <= 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) ! psi_det call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) ! psi_det
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
if(.not. wrotten(org_i)) then
wrotten(org_i) = .true.
vt (:,org_i) = 0d0
st (:,org_i) = 0d0
end if
if(.not. wrotten(org_j)) then
wrotten(org_j) = .true.
vt (:,org_j) = 0d0
st (:,org_j) = 0d0
end if
do istate=1,N_states do istate=1,N_states
vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j) vt (istate,org_i) += hij*dav_ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i) st (istate,org_i) += s2*dav_ut(istate,org_j)
st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j) vt (istate,org_j) += hij*dav_ut(istate,org_i)
st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i) st (istate,org_j) += s2*dav_ut(istate,org_i)
enddo enddo
endif endif
enddo enddo
@ -71,7 +83,7 @@ subroutine davidson_process(block, N, idx, vt, st)
N = 0 N = 0
do i=1, dav_size do i=1, dav_size
if(vt(1, i) /= 0d0 .or. st(1, i) /= 0d0) then if(wrotten(i)) then
N = N+1 N = N+1
do istate=1,N_states do istate=1,N_states
vt (istate,N) = vt (istate,i) vt (istate,N) = vt (istate,i)