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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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eginer 2023-10-11 14:06:57 +02:00
commit 413327188e
4 changed files with 32 additions and 27 deletions
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2
configure vendored
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@ -231,7 +231,7 @@ EOF
EOF EOF
elif [[ ${PACKAGE} = qmckl ]] ; then elif [[ ${PACKAGE} = qmckl ]] ; then
VERSION=0.5.3 VERSION=0.5.4
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

53
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -286,7 +286,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Small ! Small
h(N_st_diag*itermax,N_st_diag*itermax), & h(N_st_diag*itermax,N_st_diag*itermax), &
h_p(N_st_diag*itermax,N_st_diag*itermax), & ! h_p(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), & y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), & s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), & s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
exit exit
endif endif
do iter=1,itermax-1 iter = 0
do while (iter < itermax-1)
iter += 1
! do iter=1,itermax-1
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call dgemm('T','N', shift2, shift2, sze, & call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), & 1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h_p,1)) 0.d0, h, size(h,1))
call dgemm('T','N', shift2, shift2, sze, & call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), U, size(U,1), & 1.d0, U, size(U,1), U, size(U,1), &
0.d0, s_tmp, size(s_tmp,1)) 0.d0, s_tmp, size(s_tmp,1))
! Penalty method ! ! Penalty method
! -------------- ! ! --------------
!
if (s2_eig) then ! if (s2_eig) then
h_p = s_ ! h_p = s_
do k=1,shift2 ! do k=1,shift2
h_p(k,k) = h_p(k,k) - expected_s2 ! h_p(k,k) = h_p(k,k) - expected_s2
enddo ! enddo
if (only_expected_s2) then ! if (only_expected_s2) then
alpha = 0.1d0 ! alpha = 0.1d0
h_p = h + alpha*h_p ! h_p = h + alpha*h_p
else ! else
alpha = 0.0001d0 ! alpha = 0.0001d0
h_p = h + alpha*h_p ! h_p = h + alpha*h_p
endif ! endif
else ! else
h_p = h ! h_p = h
alpha = 0.d0 ! alpha = 0.d0
endif ! endif
! Diagonalize h_p ! Diagonalize h_p
! --------------- ! ---------------
@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call dsygv(1,'V','U',shift2,y,size(y,1), & call dsygv(1,'V','U',shift2,y,size(y,1), &
s_tmp,size(s_tmp,1), lambda, work,lwork,info) s_tmp,size(s_tmp,1), lambda, work,lwork,info)
deallocate(work) deallocate(work)
if (info /= 0) then if (info > 0) then
stop 'DSYGV Diagonalization failed' ! Numerical errors propagate. We need to reduce the number of iterations
itermax = iter-1
exit
endif endif
! Compute Energy for each eigenvector ! Compute Energy for each eigenvector

2
src/iterations/print_extrapolation.irp.f
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@ -37,7 +37,7 @@ subroutine print_extrapolated_energy
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) ' write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '===================' write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,N_iter_p do k=2,N_iter_p
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), & write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), & extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0 (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo enddo