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Reduced memory

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This commit is contained in:
Anthony Scemama 2021-05-21 00:55:28 +02:00
parent 693b81265e
commit 6333429d20
1 changed files with 78 additions and 103 deletions
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113
devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f
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@ -120,7 +120,7 @@ subroutine run
it_svd_max = 100
E_prev = 0.d0
allocate(H(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique))
allocate(H(n_selected,n_selected,n_det_alpha_unique,n_det_beta_unique))
allocate(H_diag(n_det_alpha_unique,n_det_beta_unique))
allocate(psi_postsvd(n_det_alpha_unique,n_det_beta_unique))
do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-6 ) )
@ -149,7 +149,7 @@ subroutine run
enddo
enddo
E0 = E0 + nuclear_repulsion
print *,' E0 =', E0
! print *,' E0 =', E0
double precision, allocatable :: eigval0(:)
double precision, allocatable :: eigvec0(:,:,:)
@ -170,7 +170,7 @@ subroutine run
! print *, ' --- Diag post-SVD --- '
call lapack_diag(eigval0, eigvec0, H_tmp, n_selected**2, n_selected**2)
print *, 'eig =', eigval0(1) + nuclear_repulsion
! print *, 'eig =', eigval0(1) + nuclear_repulsion
deallocate(H_tmp, eigval0)
! print *, ' --- SVD --- '
@ -186,7 +186,7 @@ subroutine run
E0 = 0.d0
norm = 0.d0
do j = 1, n_det_beta_unique
do i = 1, n_det_beta_unique
do i = 1, n_selected
E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j)
enddo
norm = norm + Dref(j)*Dref(j)
@ -244,7 +244,7 @@ subroutine run
print '(I5, 3(3X, F20.10))', it_svd, E0, E0 + Ept2, tol_energy
E_prev = E0
print *, ' --- SVD --- '
! print *, ' --- SVD --- '
call perform_newpostSVD(n_det_beta_unique, psi_postsvd, Uref, Vref, Dref)
end do
@ -335,9 +335,9 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
implicit none
integer, intent(in) :: n_selected
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_beta_unique)
double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique)
double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique)
double precision, intent(out) :: H(n_det_alpha_unique,n_det_beta_unique, n_det_alpha_unique,n_det_beta_unique)
double precision, intent(out) :: H(n_selected,n_selected, n_det_alpha_unique, n_det_beta_unique)
double precision, intent(out) :: H_diag(n_det_alpha_unique,n_det_beta_unique)
integer(bit_kind) :: det1(N_int,2), det2(N_int,2)
@ -349,60 +349,31 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
double precision, allocatable :: H0(:,:,:,:)
double precision, allocatable :: H1(:,:,:,:)
double precision, allocatable :: tmp3(:,:,:)
double precision, allocatable :: tmp1(:,:), tmp0(:,:)
double precision :: c_tmp
na = n_det_alpha_unique
nb = n_det_beta_unique
allocate( H0(na,nb,na,nb) )
det1(:,1) = psi_det_alpha_unique(:,1)
det2(:,1) = psi_det_alpha_unique(:,1)
det1(:,2) = psi_det_beta_unique(:,1)
det2(:,2) = psi_det_beta_unique(:,1)
call i_H_j(det1, det2, N_int, h12)
H0 = 0.d0
call wall_time(t0)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p,q,r,s,i,j,k,l,det1,det2,degree,h12) &
!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique, &
!$OMP N_int,Uref,Vref,H0,H1,H)
!$OMP DO
do l = 1, nb
det2(:,2) = psi_det_beta_unique(:,l)
do j = 1, nb
det1(:,2) = psi_det_beta_unique(:,j)
call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
if (degree > 2) cycle
do k = 1, na
det2(:,1) = psi_det_alpha_unique(:,k)
do i = 1, na
det1(:,1) = psi_det_alpha_unique(:,i)
call get_excitation_degree(det1,det2,degree,N_int)
if ( degree > 2) cycle
call i_H_j(det1, det2, N_int, h12)
H0(i,j,k,l) = h12
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t1)
double precision :: H0_d(n_det_alpha_unique,n_det_beta_unique)
double precision :: H1_d(n_det_alpha_unique,n_det_beta_unique)
double precision :: tmp3(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique)
double precision, allocatable :: tmp1(:,:), tmp0(:,:)
tmp3 = 0.d0
allocate( H0(na,nb,n_selected,n_selected) )
allocate (tmp3(nb,nb,nb))
H0 = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,l,m,det1,det2,degree,h12,tmp1,tmp0)&
!$OMP PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0)&
!$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,&
!$OMP N_int,tmp3,Uref,Vref,H_diag)
!$OMP N_int,tmp3,Uref,Vref,H_diag,H0,n_selected)
allocate(tmp1(na,na), tmp0(na,na))
@ -415,20 +386,35 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
!$OMP DO
do l = 1, nb
det2(:,2) = psi_det_beta_unique(:,l)
do j = 1, nb
det1(:,2) = psi_det_beta_unique(:,j)
call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
if (degree > 2) cycle
do k = 1, na
det2(:,1) = psi_det_alpha_unique(:,k)
do i = 1, na
det1(:,1) = psi_det_alpha_unique(:,i)
call get_excitation_degree(det1,det2,degree,N_int)
if ( degree > 2) cycle
call i_H_j(det1, det2, N_int, h12)
do m=1,nb
tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k)
enddo
do n=1,n_selected
c_tmp = h12 * Vref(j,n)
do m=1,n_selected
H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i)
enddo
enddo
enddo
enddo
enddo
@ -447,7 +433,7 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
Vref, size(Vref,1), &
0.d0, tmp0, size(tmp0,1))
do n=1,na
do n=1,nb
H_diag(m,n) = 0.d0
do j=1,nb
H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n)
@ -458,40 +444,29 @@ subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected)
deallocate(tmp1, tmp0)
!$OMP END PARALLEL
call wall_time(t1)
! (i,j,k,l) -> (j,k,l,p)
allocate( H1(nb,na,nb,na) )
call DGEMM('T','N', nb * na * nb, na, na, &
1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
deallocate( H0 )
! (j,k,l,p) -> (k,l,p,q)
allocate( H0(na,nb,na,nb) )
call DGEMM('T','N', na * nb * na, nb, nb, &
1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H0, size(H0,1)*size(H0,2)*size(H0,3))
deallocate( H1 )
! (k,l,p,q) -> (l,p,q,r)
allocate( H1(nb,na,nb,na) )
call DGEMM('T','N', nb * na * nb, na, na, &
allocate( H1(nb,n_selected,n_selected,na) )
call DGEMM('T','N', nb * n_selected * n_selected, na, na, &
1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3))
deallocate( H0 )
! (l,p,q,r) -> (p,q,r,s)
call DGEMM('T','N', na * nb * na, nb, nb, &
call DGEMM('T','N', n_selected * n_selected * na, nb, nb, &
1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3))
do j=1,n_selected
do i=1,n_selected
print *, H_diag(i,j), H(i,j,i,j)
enddo
enddo
! do j=1,n_selected
! do i=1,n_selected
! print *, H_diag(i,j), H(i,j,i,j)
! enddo
! enddo
deallocate(H1)
call wall_time(t2)
print *, 't=', t1-t0, t2-t1
! print *, 't=', t1-t0, t2-t1
double precision :: t0, t1, t2
stop
! stop
end