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

README.md

@@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
 * [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
 * [Read the documentation](https://quantum-package.readthedocs.io) 
 
+# Discussion list
+
+For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` .
+You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
+
+
 # Build status
 
 * Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)

configure

@@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
 fi
 
 
@@ -354,12 +354,6 @@ echo "                 ||----w |     "
 echo "                 ||     ||     "
 echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
 echo ""
-echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
-echo ""
-echo "  ./configure -i bse"
-echo ""
-echo "This will enable the usage of qp_basis to install extra basis sets."
-echo ""
 echo ""
 printf "\e[m\n"
 

src/cisd/30.cisd.bats

@@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
 source $QP_ROOT/quantum_package.rc
 
 function run() {
-  thresh=1.e-5
+  thresh=2.e-5
   test_exe cisd || skip
   qp edit --check
   qp set determinants n_states  2

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -1,4 +1,5 @@
-subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
+subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
+                               N_st, N_st_diag, Nint, dressing_state,converged)
   use bitmasks
   implicit none
   BEGIN_DOC

src/davidson/diagonalize_ci.irp.f

@@ -68,13 +68,21 @@ END_PROVIDER
 
    do_csf = s2_eig .and. only_expected_s2 .and. csf_based
 
-   if (diag_algorithm == "Davidson") then
+   if (diag_algorithm == 'Davidson') then
 
      if (do_csf) then
-       if (sigma_vector_algorithm == 'det') then
+!      if (sigma_vector_algorithm == 'det') then
-         call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
+         call davidson_diag_H_csf (psi_det,                  &
-           size(CI_eigenvectors,1),CI_electronic_energy,               &
+                                   CI_eigenvectors,          &
-           N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                   size(CI_eigenvectors,1),  &
+                                   CI_electronic_energy,     &
+                                   N_det,                    &
+                                   N_csf,                    &
+                                   min(N_csf,N_states),      &
+                                   min(N_csf,N_states_diag), &
+                                   N_int,                    &
+                                   0,                        &
+                                   converged)
 !       else if (sigma_vector_algorithm == 'cfg') then
 !       call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
 !         size(CI_eigenvectors,1),CI_electronic_energy,               &
@@ -82,11 +90,19 @@ END_PROVIDER
 !       else
 !         print *, irp_here
 !         stop 'bug'
-       endif
+!      endif
      else
-       call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
+       call davidson_diag_HS2(psi_det,                  &
-         size(CI_eigenvectors,1),CI_electronic_energy,               &
+                              CI_eigenvectors,          &
-         N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                              CI_s2,                    &
+                              size(CI_eigenvectors,1),  &
+                              CI_electronic_energy,     &
+                              N_det,                    &
+                              min(N_det,N_states),      &
+                              min(N_det,N_states_diag), &
+                              N_int,                    &
+                              0,                        &
+                              converged)
      endif
 
      integer :: N_states_diag_save
@@ -107,9 +123,17 @@ END_PROVIDER
           CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
           CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
 
-          call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
+          call davidson_diag_H_csf (psi_det,                      &
-            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+                                    CI_eigenvectors_tmp,          &
-            N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                    size(CI_eigenvectors_tmp,1),  &
+                                    CI_electronic_energy_tmp,     &
+                                    N_det,                        &
+                                    N_csf,                        &
+                                    min(N_csf,N_states),          &
+                                    min(N_csf,N_states_diag),     &
+                                    N_int,                        &
+                                    0,                            &
+                                    converged)
 
           CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
           CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
@@ -127,9 +151,17 @@ END_PROVIDER
           CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
           CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
 
-          call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
+          call davidson_diag_HS2(psi_det,                     &
-            size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp,               &
+                                 CI_eigenvectors_tmp,             &
-            N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
+                                 CI_s2_tmp,                       &
+                                 size(CI_eigenvectors_tmp,1),     &
+                                 CI_electronic_energy_tmp,        &
+                                 N_det,                       &
+                                 min(N_det,N_states),         &
+                                 min(N_det,N_states_diag),    &
+                                 N_int,                       &
+                                 0,                           &
+                                 converged)
 
           CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
           CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)

src/fci/40.fci.bats

@@ -40,7 +40,14 @@ function run_stoch() {
   run_stoch -49.14097596  0.0001  10000
 }
 
-@test "NH3" { # 0:00:11
+@test "F2" { # 4.07m
+  [[ -n $TRAVIS ]] && skip
+  qp set_file f2.ezfio
+  qp set_frozen_core
+  run_stoch -199.307512211742 0.002  100000
+}
+
+@test "NH3" { # 10.6657s
   qp set_file nh3.ezfio
   qp set_mo_class --core="[1-4]" --act="[5-72]"
   run -56.24474908 1.e-5  10000
@@ -179,10 +186,3 @@ function run_stoch() {
   run_stoch -93.0980746734051 5.e-4  50000
 }
 
-@test "F2" { # 0:03:34
-  [[ -n $TRAVIS ]] && skip
-  qp set_file f2.ezfio
-  qp set_frozen_core
-  run_stoch -199.307512211742 0.002  100000
-}
-