mirror of
https://github.com/QuantumPackage/qp2.git
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commit
ad420470ac
4
AUTHORS
4
AUTHORS
@ -4,12 +4,14 @@
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- Thomas Applencourt
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- Anouar Benali
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- Michel Caffarel
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- Vijay Gopal Chilkuri
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- Yann Damour
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- Grégoire David
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- Anthony Ferté
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- Yann Garniron
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- Kevin Gasperich
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- Vijay Gopal Chilkuri
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- Emmanuel Giner
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- Fabris Kossoski
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- Pierre-François Loos
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- Jean-Paul Malrieu
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- Julien Paquier
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@ -30,6 +30,7 @@
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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*** User interface
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6
configure
vendored
6
configure
vendored
@ -242,9 +242,9 @@ EOF
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source "${QP_ROOT}"/quantum_package.rc
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cd "${QP_ROOT}"/external/
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tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
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echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
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echo n | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}"
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echo "" | faketty ./ocaml-bundle/compile.sh "${QP_ROOT}"
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echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
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./ocaml-bundle/configure.sh "${QP_ROOT}"
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echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
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EOF
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elif [[ ${PACKAGE} = bse ]] ; then
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1
etc/cflags.rc
Normal file
1
etc/cflags.rc
Normal file
@ -0,0 +1 @@
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export CFLAGS="$CFLAGS --std=gnu99"
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@ -34,9 +34,9 @@ export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROO
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export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig)
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export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
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export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
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Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82
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@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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qk = dble(q)
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two_qkmp1 = 2.d0*(qk+mk)+1.d0
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do k=0,q-1
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! possible FPE here. To be checked
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if (s_q_k < 1.d-32) then
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s_q_k = 0.d0
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exit
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endif
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s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
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! if (s_q_k < 1.d-32) then
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! s_q_k = 0.d0
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! exit
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! endif
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sum=sum+s_q_k
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two_qkmp1 = two_qkmp1-2.d0
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qk = qk-1.d0
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enddo
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inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
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! do k=0,q
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! sum=sum+s_q_k
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! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
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! enddo
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int=int+sum
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@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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else
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!Compute the s_q+1_0
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! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
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s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
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if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
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@ -1,7 +1,6 @@
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perturbation
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zmq
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mpi
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davidson_undressed
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iterations
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two_body_rdm
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csf
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@ -237,7 +237,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
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call ortho_qr(U,size(U,1),sze,shift2)
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! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
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call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
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call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
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else
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! Already computed in update below
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continue
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@ -60,9 +60,11 @@ END_PROVIDER
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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logical :: converged
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converged = .False.
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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else if (diag_algorithm == "Lapack") then
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@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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PROVIDE delta_ij
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! PROVIDE delta_ij
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PROVIDE dressing_column_h
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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@ -3,6 +3,7 @@
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implicit none
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BEGIN_DOC
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! \Delta_{state-specific}. \Psi
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! Diagonal element is divided by 2 because Delta = D + D^t
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END_DOC
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integer :: i,ii,k,j, l
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@ -1,3 +1,4 @@
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cipsi
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davidson_undressed
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selectors_full
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generators_full
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