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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
413327188e
2
configure
vendored
2
configure
vendored
@ -231,7 +231,7 @@ EOF
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EOF
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elif [[ ${PACKAGE} = qmckl ]] ; then
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VERSION=0.5.3
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VERSION=0.5.4
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
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2
external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
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Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3
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Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
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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_
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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h_p(N_st_diag*itermax,N_st_diag*itermax), &
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! h_p(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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@ -340,7 +340,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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exit
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endif
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do iter=1,itermax-1
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iter = 0
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do while (iter < itermax-1)
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iter += 1
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! do iter=1,itermax-1
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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@ -430,30 +433,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), W, size(W,1), &
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0.d0, h, size(h_p,1))
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0.d0, h, size(h,1))
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), U, size(U,1), &
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0.d0, s_tmp, size(s_tmp,1))
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! Penalty method
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! --------------
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if (s2_eig) then
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h_p = s_
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do k=1,shift2
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h_p(k,k) = h_p(k,k) - expected_s2
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enddo
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if (only_expected_s2) then
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alpha = 0.1d0
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h_p = h + alpha*h_p
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else
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alpha = 0.0001d0
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h_p = h + alpha*h_p
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endif
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else
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h_p = h
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alpha = 0.d0
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endif
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! ! Penalty method
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! ! --------------
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!
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! if (s2_eig) then
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! h_p = s_
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! do k=1,shift2
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! h_p(k,k) = h_p(k,k) - expected_s2
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! enddo
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! if (only_expected_s2) then
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! alpha = 0.1d0
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! h_p = h + alpha*h_p
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! else
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! alpha = 0.0001d0
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! h_p = h + alpha*h_p
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! endif
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! else
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! h_p = h
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! alpha = 0.d0
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! endif
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! Diagonalize h_p
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! ---------------
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@ -473,8 +476,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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s_tmp,size(s_tmp,1), lambda, work,lwork,info)
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deallocate(work)
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if (info /= 0) then
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stop 'DSYGV Diagonalization failed'
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if (info > 0) then
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! Numerical errors propagate. We need to reduce the number of iterations
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itermax = iter-1
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exit
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endif
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! Compute Energy for each eigenvector
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@ -37,7 +37,7 @@ subroutine print_extrapolated_energy
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write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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do k=2,N_iter_p
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), &
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
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enddo
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