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qp2/src/utils_cc/diis.irp.f
ydamour 0682ee18ab utils cc
2023-03-13 09:38:35 +01:00

530 lines
13 KiB
Fortran
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! Code
subroutine diis_cc(all_err,all_t,sze,m,iter,t)
implicit none
BEGIN_DOC
! DIIS. Take the error vectors and the amplitudes of the previous
! iterations to compute the new amplitudes
END_DOC
! {err_i}_{i=1}^{m_it} -> B -> c
! {t_i}_{i=1}^{m_it}, c, {err_i}_{i=1}^{m_it} -> t_{m_it+1}
integer, intent(in) :: m,iter,sze
double precision, intent(in) :: all_err(sze,m)
double precision, intent(in) :: all_t(sze,m)
double precision, intent(out) :: t(sze)
double precision, allocatable :: B(:,:), c(:), zero(:)
integer :: m_iter
integer :: i,j,k
integer :: info
integer, allocatable :: ipiv(:)
double precision :: accu
m_iter = min(m,iter)
!print*,'m_iter',m_iter
allocate(B(m_iter+1,m_iter+1), c(m_iter), zero(m_iter+1))
allocate(ipiv(m+1))
! B(i,j) = < err(iter-m_iter+j),err(iter-m_iter+i) > ! iter-m_iter will be zero for us
B = 0d0
!$OMP PARALLEL &
!$OMP SHARED(B,m,m_iter,sze,all_err) &
!$OMP PRIVATE(i,j,k,accu) &
!$OMP DEFAULT(NONE)
do j = 1, m_iter
do i = 1, m_iter
accu = 0d0
!$OMP DO
do k = 1, sze
! the errors of the ith iteration are in all_err(:,m+1-i)
accu = accu + all_err(k,m+1-i) * all_err(k,m+1-j)
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
B(i,j) = B(i,j) + accu
!$OMP END CRITICAL
enddo
enddo
!$OMP END PARALLEL
do i = 1, m_iter
B(i,m_iter+1) = -1
enddo
do j = 1, m_iter
B(m_iter+1,j) = -1
enddo
! Debug
!print*,'B'
!do i = 1, m_iter+1
! write(*,'(100(F10.6))') B(i,:)
!enddo
! (0 0 .... 0 -1)
zero = 0d0
zero(m_iter+1) = -1d0
! Solve B.c = zero
call dgesv(m_iter+1, 1, B, size(B,1), ipiv, zero, size(zero,1), info)
if (info /= 0) then
print*,'DIIS error in dgesv:', info
call abort
endif
! c corresponds to the m_iter first solutions
c = zero(1:m_iter)
! Debug
!print*,'c',c
!print*,'all_t'
!do i = 1, m
! write(*,'(100(F10.6))') all_t(:,i)
!enddo
!print*,'all_err'
!do i = 1, m
! write(*,'(100(F10.6))') all_err(:,i)
!enddo
! update T
!$OMP PARALLEL &
!$OMP SHARED(t,c,m,all_err,all_t,sze,m_iter) &
!$OMP PRIVATE(i,j,accu) &
!$OMP DEFAULT(NONE)
!$OMP DO
do i = 1, sze
t(i) = 0d0
enddo
!$OMP END DO
do i = 1, m_iter
!$OMP DO
do j = 1, sze
t(j) = t(j) + c(i) * (all_t(j,m+1-i) + all_err(j,m+1-i))
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
!print*,'new t',t
deallocate(ipiv,B,c,zero)
end
! Update all err
subroutine update_all_err(err,all_err,sze,m,iter)
implicit none
BEGIN_DOC
! Shift all the err vectors of the previous iterations to add the new one
! The last err vector is placed in the last position and all the others are
! moved toward the first one.
END_DOC
integer, intent(in) :: m, iter, sze
double precision, intent(in) :: err(sze)
double precision, intent(inout) :: all_err(sze,m)
integer :: i,j
integer :: m_iter
m_iter = min(m,iter)
! Shift
!$OMP PARALLEL &
!$OMP SHARED(m,all_err,err,sze) &
!$OMP PRIVATE(i,j) &
!$OMP DEFAULT(NONE)
do i = 1, m-1
!$OMP DO
do j = 1, sze
all_err(j,i) = all_err(j,i+1)
enddo
!$OMP END DO
enddo
! Debug
!print*,'shift err'
!do i = 1, m
! print*,i, all_err(:,i)
!enddo
! New
!$OMP DO
do i = 1, sze
all_err(i,m) = err(i)
enddo
!$OMP END DO
!$OMP END PARALLEL
! Debug
!print*,'Updated err'
!do i = 1, m
! print*,i, all_err(:,i)
!enddo
end
! Update all t
subroutine update_all_t(t,all_t,sze,m,iter)
implicit none
BEGIN_DOC
! Shift all the t vectors of the previous iterations to add the new one
! The last t vector is placed in the last position and all the others are
! moved toward the first one.
END_DOC
integer, intent(in) :: m, iter, sze
double precision, intent(in) :: t(sze)
double precision, intent(inout) :: all_t(sze,m)
integer :: i,j
integer :: m_iter
m_iter = min(m,iter)
! Shift
!$OMP PARALLEL &
!$OMP SHARED(m,all_t,t,sze) &
!$OMP PRIVATE(i,j) &
!$OMP DEFAULT(NONE)
do i = 1, m-1
!$OMP DO
do j = 1, sze
all_t(j,i) = all_t(j,i+1)
enddo
!$OMP END DO
enddo
! New
!$OMP DO
do i = 1, sze
all_t(i,m) = t(i)
enddo
!$OMP END DO
!$OMP END PARALLEL
! Debug
!print*,'Updated t'
!do i = 1, m
! print*,i, all_t(:,i)
!enddo
end
! Err1
subroutine compute_err1(nO,nV,f_o,f_v,r1,err1)
implicit none
BEGIN_DOC
! Compute the error vector for the t1
END_DOC
integer, intent(in) :: nO, nV
double precision, intent(in) :: f_o(nO), f_v(nV), r1(nO,nV)
double precision, intent(out) :: err1(nO,nV)
integer :: i,a
!$OMP PARALLEL &
!$OMP SHARED(err1,r1,f_o,f_v,nO,nV,cc_level_shift) &
!$OMP PRIVATE(i,a) &
!$OMP DEFAULT(NONE)
!$OMP DO
do a = 1, nV
do i = 1, nO
err1(i,a) = - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! Err2
subroutine compute_err2(nO,nV,f_o,f_v,r2,err2)
implicit none
BEGIN_DOC
! Compute the error vector for the t2
END_DOC
integer, intent(in) :: nO, nV
double precision, intent(in) :: f_o(nO), f_v(nV), r2(nO,nO,nV,nV)
double precision, intent(out) :: err2(nO,nO,nV,nV)
integer :: i,j,a,b
!$OMP PARALLEL &
!$OMP SHARED(err2,r2,f_o,f_v,nO,nV,cc_level_shift) &
!$OMP PRIVATE(i,j,a,b) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
err2(i,j,a,b) = - r2(i,j,a,b) / (f_o(i) + f_o(j) - f_v(a) - f_v(b) - cc_level_shift)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end
! Update t
subroutine update_t_ccsd(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
implicit none
integer, intent(in) :: nO,nV,nb_iter
double precision, intent(in) :: f_o(nO), f_v(nV)
double precision, intent(in) :: r1(nO,nV), r2(nO,nO,nV,nV)
double precision, intent(inout) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(inout) :: all_err1(nO*nV, cc_diis_depth), all_err2(nO*nO*nV*nV, cc_diis_depth)
double precision, intent(inout) :: all_t1(nO*nV, cc_diis_depth), all_t2(nO*nO*nV*nV, cc_diis_depth)
double precision, allocatable :: err1(:,:), err2(:,:,:,:)
double precision, allocatable :: tmp_err1(:), tmp_err2(:)
double precision, allocatable :: tmp_t1(:), tmp_t2(:)
if (cc_update_method == 'diis') then
allocate(err1(nO,nV), err2(nO,nO,nV,nV))
allocate(tmp_err1(nO*nV), tmp_err2(nO*nO*nV*nV))
allocate(tmp_t1(nO*nV), tmp_t2(nO*nO*nV*nV))
! DIIS T1, it is not always good since the t1 can be small
! That's why there is a call to update the t1 in the standard way
! T1 error tensor
!call compute_err1(nO,nV,f_o,f_v,r1,err1)
! Transfo errors and parameters in vectors
!tmp_err1 = reshape(err1,(/nO*nV/))
!tmp_t1 = reshape(t1 ,(/nO*nV/))
! Add the error and parameter vectors with those of the previous iterations
!call update_all_err(tmp_err1,all_err1,nO*nV,cc_diis_depth,nb_iter+1)
!call update_all_t (tmp_t1 ,all_t1 ,nO*nV,cc_diis_depth,nb_iter+1)
! Diis and reshape T as a tensor
!call diis_cc(all_err1,all_t1,nO*nV,cc_diis_depth,nb_iter+1,tmp_t1)
!t1 = reshape(tmp_t1 ,(/nO,nV/))
call update_t1(nO,nV,f_o,f_v,r1,t1)
! DIIS T2
! T2 error tensor
call compute_err2(nO,nV,f_o,f_v,r2,err2)
! Transfo errors and parameters in vectors
tmp_err2 = reshape(err2,(/nO*nO*nV*nV/))
tmp_t2 = reshape(t2 ,(/nO*nO*nV*nV/))
! Add the error and parameter vectors with those of the previous iterations
call update_all_err(tmp_err2,all_err2,nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
call update_all_t (tmp_t2 ,all_t2 ,nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
! Diis and reshape T as a tensor
call diis_cc(all_err2,all_t2,nO*nO*nV*nV,cc_diis_depth,nb_iter+1,tmp_t2)
t2 = reshape(tmp_t2 ,(/nO,nO,nV,nV/))
deallocate(tmp_t1,tmp_t2,tmp_err1,tmp_err2,err1,err2)
! Standard update as T = T - Delta
elseif (cc_update_method == 'none') then
call update_t1(nO,nV,f_o,f_v,r1,t1)
call update_t2(nO,nV,f_o,f_v,r2,t2)
else
print*,'Unkonw cc_method_method: '//cc_update_method
endif
end
! Update t v2
subroutine update_t_ccsd_diis(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
implicit none
integer, intent(in) :: nO,nV,nb_iter
double precision, intent(in) :: f_o(nO), f_v(nV)
double precision, intent(in) :: r1(nO,nV), r2(nO,nO,nV,nV)
double precision, intent(inout) :: t1(nO,nV), t2(nO,nO,nV,nV)
double precision, intent(inout) :: all_err1(nO*nV, cc_diis_depth), all_err2(nO*nO*nV*nV, cc_diis_depth)
double precision, intent(inout) :: all_t1(nO*nV, cc_diis_depth), all_t2(nO*nO*nV*nV, cc_diis_depth)
double precision, allocatable :: all_t(:,:), all_err(:,:), tmp_t(:)
double precision, allocatable :: err1(:,:), err2(:,:,:,:)
double precision, allocatable :: tmp_err1(:), tmp_err2(:)
double precision, allocatable :: tmp_t1(:), tmp_t2(:)
integer :: i,j
! Allocate
allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth))
allocate(tmp_t(nO*nV+nO*nO*nV*nV))
allocate(err1(nO,nV), err2(nO,nO,nV,nV))
allocate(tmp_err1(nO*nV), tmp_err2(nO*nO*nV*nV))
allocate(tmp_t1(nO*nV), tmp_t2(nO*nO*nV*nV))
! Compute the errors and reshape them as vector
call compute_err1(nO,nV,f_o,f_v,r1,err1)
call compute_err2(nO,nV,f_o,f_v,r2,err2)
tmp_err1 = reshape(err1,(/nO*nV/))
tmp_err2 = reshape(err2,(/nO*nO*nV*nV/))
tmp_t1 = reshape(t1 ,(/nO*nV/))
tmp_t2 = reshape(t2 ,(/nO*nO*nV*nV/))
! Update the errors and parameters for the diis
call update_all_err(tmp_err1,all_err1,nO*nV,cc_diis_depth,nb_iter+1)
call update_all_t (tmp_t1 ,all_t1 ,nO*nV,cc_diis_depth,nb_iter+1)
call update_all_err(tmp_err2,all_err2,nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
call update_all_t (tmp_t2 ,all_t2 ,nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
! Gather the different parameters and errors
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,all_err,all_err1,all_err2,cc_diis_depth,&
!$OMP all_t,all_t1,all_t2) &
!$OMP PRIVATE(i,j) &
!$OMP DEFAULT(NONE)
do j = 1, cc_diis_depth
!$OMP DO
do i = 1, nO*nV
all_err(i,j) = all_err1(i,j)
enddo
!$OMP END DO NOWAIT
enddo
do j = 1, cc_diis_depth
!$OMP DO
do i = 1, nO*nO*nV*nV
all_err(i+nO*nV,j) = all_err2(i,j)
enddo
!$OMP END DO NOWAIT
enddo
do j = 1, cc_diis_depth
!$OMP DO
do i = 1, nO*nV
all_t(i,j) = all_t1(i,j)
enddo
!$OMP END DO NOWAIT
enddo
do j = 1, cc_diis_depth
!$OMP DO
do i = 1, nO*nO*nV*nV
all_t(i+nO*nV,j) = all_t2(i,j)
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
! Diis
call diis_cc(all_err,all_t,nO*nV+nO*nO*nV*nV,cc_diis_depth,nb_iter+1,tmp_t)
! Split the resulting vector
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tmp_t,tmp_t1,tmp_t2) &
!$OMP PRIVATE(i) &
!$OMP DEFAULT(NONE)
!$OMP DO
do i = 1, nO*nV
tmp_t1(i) = tmp_t(i)
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = 1, nO*nO*nV*nV
tmp_t2(i) = tmp_t(i+nO*nV)
enddo
!$OMP END DO
!$OMP END PARALLEL
! Reshape as tensors
t1 = reshape(tmp_t1 ,(/nO,nV/))
t2 = reshape(tmp_t2 ,(/nO,nO,nV,nV/))
! Deallocate
deallocate(tmp_t1,tmp_t2,tmp_err1,tmp_err2,err1,err2,all_t,all_err)
end
! Update t v3
subroutine update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t)
implicit none
integer, intent(in) :: nO,nV,nb_iter
double precision, intent(in) :: f_o(nO), f_v(nV)
double precision, intent(in) :: r1(nO,nV), r2(nO,nO,nV,nV)
double precision, intent(inout) :: t1(nO*nV), t2(nO*nO*nV*nV)
double precision, intent(inout) :: all_err(nO*nV+nO*nO*nV*nV, cc_diis_depth)
double precision, intent(inout) :: all_t(nO*nV+nO*nO*nV*nV, cc_diis_depth)
double precision, allocatable :: tmp(:)
integer :: i,j
! Allocate
allocate(tmp(nO*nV+nO*nO*nV*nV))
! Compute the errors
call compute_err1(nO,nV,f_o,f_v,r1,tmp(1:nO*nV))
call compute_err2(nO,nV,f_o,f_v,r2,tmp(nO*nV+1:nO*nV+nO*nO*nV*nV))
! Update the errors and parameters for the diis
call update_all_err(tmp,all_err,nO*nV+nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tmp,t1,t2) &
!$OMP PRIVATE(i) &
!$OMP DEFAULT(NONE)
!$OMP DO
do i = 1, nO*nV
tmp(i) = t1(i)
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = 1, nO*nO*nV*nV
tmp(i+nO*nV) = t2(i)
enddo
!$OMP END DO
!$OMP END PARALLEL
call update_all_t(tmp,all_t,nO*nV+nO*nO*nV*nV,cc_diis_depth,nb_iter+1)
! Diis
call diis_cc(all_err,all_t,nO*nV+nO*nO*nV*nV,cc_diis_depth,nb_iter+1,tmp)
! Split the resulting vector
!$OMP PARALLEL &
!$OMP SHARED(nO,nV,tmp,t1,t2) &
!$OMP PRIVATE(i) &
!$OMP DEFAULT(NONE)
!$OMP DO
do i = 1, nO*nV
t1(i) = tmp(i)
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i = 1, nO*nO*nV*nV
t2(i) = tmp(i+nO*nV)
enddo
!$OMP END DO
!$OMP END PARALLEL
! Deallocate
deallocate(tmp)
end
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