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This commit is contained in:
Anthony Scemama 2023-05-16 19:54:30 +02:00
parent de07f73ed9
commit ee790fa1d8
2 changed files with 158 additions and 146 deletions
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289
src/ccsd/ccsd_space_orb_sub.irp.f
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15
src/ccsd/ccsd_t_space_orb_stoch.irp.f
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@ -7,13 +7,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV) double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV)
double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: t2(nO,nO,nV,nV)
double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO) double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO)
double precision, intent(out) :: energy double precision, intent(inout) :: energy
double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:) double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:)
double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:) double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:)
integer :: i,j,k,l,a,b,c,d integer :: i,j,k,l,a,b,c,d
double precision :: e,ta,tb double precision :: e,ta,tb,eccsd
eccsd = energy
call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV)) allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV))
@ -206,6 +207,12 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
Pabc(:) = 1.d0/Pabc(:) Pabc(:) = 1.d0/Pabc(:)
print '(A)', ''
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ' | E(CCSD(T)) | Error | % |'
print '(A)', ' +----------------------+--------------+----------+'
call wall_time(t00) call wall_time(t00)
imin = 1_8 imin = 1_8
!$OMP PARALLEL & !$OMP PARALLEL &
@ -309,13 +316,15 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
energy = energy_det + energy_stoch energy = energy_det + energy_stoch
print *, real(energy), ' +/- ', real(sqrt(variance/(norm-1.d0))), isample, real(Ncomputed)/real(Nabc) print '('' | '',F20.8, '' | '', E12.4,'' | '', F8.2,'' |'')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
endif endif
!$OMP END MASTER !$OMP END MASTER
if (imin >= Nabc) exit if (imin >= Nabc) exit
enddo enddo
!$OMP END PARALLEL !$OMP END PARALLEL
print '(A)', ' +----------------------+--------------+----------+'
print '(A)', ''
deallocate(X_vovv,X_ooov,T_voov,T_oovv) deallocate(X_vovv,X_ooov,T_voov,T_oovv)
end end