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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00

Merge pull request #173 from QuantumPackage/dev

Dev
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Emmanuel Giner 2021-09-22 16:37:50 +02:00 committed by GitHub
commit ad420470ac
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12 changed files with 22 additions and 20 deletions

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@ -4,12 +4,14 @@
- Thomas Applencourt
- Anouar Benali
- Michel Caffarel
- Vijay Gopal Chilkuri
- Yann Damour
- Grégoire David
- Anthony Ferté
- Yann Garniron
- Kevin Gasperich
- Vijay Gopal Chilkuri
- Emmanuel Giner
- Fabris Kossoski
- Pierre-François Loos
- Jean-Paul Malrieu
- Julien Paquier

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@ -30,6 +30,7 @@
- Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs)
- Fixed bug with non-contiguous MOs in active space and deleter MOs
- Complete network-free installation
*** User interface

6
configure vendored
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@ -242,9 +242,9 @@ EOF
source "${QP_ROOT}"/quantum_package.rc
cd "${QP_ROOT}"/external/
tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
echo n | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}"
echo "" | faketty ./ocaml-bundle/compile.sh "${QP_ROOT}"
echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
./ocaml-bundle/configure.sh "${QP_ROOT}"
echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
EOF
elif [[ ${PACKAGE} = bse ]] ; then

1
etc/cflags.rc Normal file
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@ -0,0 +1 @@
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
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig)
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)

@ -1 +1 @@
Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82

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@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
qk = dble(q)
two_qkmp1 = 2.d0*(qk+mk)+1.d0
do k=0,q-1
! possible FPE here. To be checked
if (s_q_k < 1.d-32) then
s_q_k = 0.d0
exit
endif
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
! if (s_q_k < 1.d-32) then
! s_q_k = 0.d0
! exit
! endif
sum=sum+s_q_k
two_qkmp1 = two_qkmp1-2.d0
qk = qk-1.d0
enddo
inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
! do k=0,q
! sum=sum+s_q_k
! 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
! enddo
int=int+sum
@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
else
!Compute the s_q+1_0
! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
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 @@
perturbation
zmq
mpi
davidson_undressed
iterations
two_body_rdm
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
call ortho_qr(U,size(U,1),sze,shift2)
! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
else
! Already computed in update below
continue

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@ -60,9 +60,11 @@ END_PROVIDER
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
logical :: converged
converged = .False.
call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
else if (diag_algorithm == "Lapack") then
@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
! eigenstates of the CI matrix
END_DOC
integer :: i,j
PROVIDE delta_ij
! PROVIDE delta_ij
PROVIDE dressing_column_h
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)

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@ -3,6 +3,7 @@
implicit none
BEGIN_DOC
! \Delta_{state-specific}. \Psi
! Diagonal element is divided by 2 because Delta = D + D^t
END_DOC
integer :: i,ii,k,j, l

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@ -1,3 +1,4 @@
cipsi
davidson_undressed
selectors_full
generators_full