Merge pull request #17 from LCPQ/master

Working MRCC

configure

@@ -45,7 +45,7 @@ QP_ROOT = os.getcwd()
 QP_ROOT_BIN = join(QP_ROOT, "bin")
 QP_ROOT_INSTALL = join(QP_ROOT, "install")
 
-os.environ["PATH"] = os.environ["PATH"] + ":"+QP_ROOT_BIN
+os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
 
 d_dependency = {
     "ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
@@ -128,12 +128,12 @@ ezfio = Info(
 
 d_info = dict()
 
-for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt", 
+for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio"]:
     exec ("d_info['{0}']={0}".format(m))
 
 
-def find_path(bin_, l_installed):
+def find_path(bin_, l_installed, var_for_qp_root=False):
     """Use the global variable
     * l_installed
     * d_info
@@ -143,6 +143,10 @@ def find_path(bin_, l_installed):
         locate = l_installed[bin_]
     except KeyError:
         locate = d_info[bin_].default_path
+
+    if var_for_qp_root:
+        locate = locate.replace(QP_ROOT, "${QP_ROOT}")
+
     return locate
 
 
@@ -158,7 +162,8 @@ def check_output(*popenargs, **kwargs):
     >>> check_output(['/usr/bin/python', '--version'])
     Python 2.6.2
     """
-    process = subprocess.Popen(stdout=subprocess.PIPE,stderr=subprocess.PIPE, *popenargs, **kwargs)
+    process = subprocess.Popen(stdout=subprocess.PIPE,
+                               stderr=subprocess.PIPE, *popenargs, **kwargs)
     output, unused_err = process.communicate()
     retcode = process.poll()
     if retcode:
@@ -277,7 +282,8 @@ def installation(l_install_descendant):
     def create_rule_ninja():
 
         l_rules = [
-            "rule download", "  command = wget --no-check-certificate ${url} -O ${out} -o /dev/null",
+            "rule download",
+            "  command = wget --no-check-certificate ${url} -O ${out} -o /dev/null",
             "  description = Downloading ${descr}", ""
         ]
 
@@ -409,10 +415,8 @@ def create_ninja_and_rc(l_installed):
 
 """
 
-    d_print = {
+    d_print = {"qp_root": "Creating quantum_package.rc...",
-        "qp_root": "Creating quantum_package.rc...",
+               "build": "Creating build.ninja..."}
-        "build": "Creating build.ninja..."
-    }
 
     length = max(map(len, d_print.values()))
 
@@ -429,12 +433,15 @@ def create_ninja_and_rc(l_installed):
             if os.path.isdir(path):
                 l_python.append(path)
 
-    l_rc = [ 'export QP_ROOT={0}'.format(QP_ROOT) ] + \
+    path_ezfio = find_path('ezfio', l_installed, var_for_qp_root=True)
-       [ i.replace(QP_ROOT,"${QP_ROOT}") for i in 
+    path_irpf90 = find_path("irpf90", l_installed, var_for_qp_root=True)
-       [ 
+    path_ninja = find_path("ninja", l_installed, var_for_qp_root=True)
-        'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)),
+
-        'export IRPF90={0}'.format(find_path("irpf90", l_installed)),
+    l_rc = [
-        'export NINJA={0}'.format(find_path("ninja", l_installed)),
+        'export QP_ROOT={0}'.format(QP_ROOT),
+        'export QP_EZFIO={0}'.format(path_ezfio),
+        'export IRPF90={0}'.format(path_irpf90),
+        'export NINJA={0}'.format(path_ninja),
         'export QP_PYTHON={0}'.format(":".join(l_python)), "",
         'export PYTHONPATH="${QP_PYTHON}":"${PYTHONPATH}"',
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
@@ -443,7 +450,7 @@ def create_ninja_and_rc(l_installed):
         'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
         'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
         ""
-      ] ]
+    ]
 
     path = join(QP_ROOT, "quantum_package.rc")
     with open(path, "w+") as f:
@@ -451,30 +458,33 @@ def create_ninja_and_rc(l_installed):
 
     print "[  OK  ] ({0})".format(path)
 
-    print str_info("build"),
-
     command = ['bash', '-c', 'source {0} && env'.format(path)]
-
     proc = subprocess.Popen(command, stdout=subprocess.PIPE)
-
     for line in proc.stdout:
         (key, _, value) = line.partition("=")
         os.environ[key] = value.strip()
 
+    print str_info("build"),
+
     qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation",
                                    "qp_create_ninja.py")
 
     l = [qp_create_ninja, "create"] + sys.argv[1:]
+
     try:
-        subprocess.check_call(" ".join(l), shell=True)
+        with open('/dev/null', 'w') as dnull:
+            subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
     except:
-        raise
+        print "[ FAIL ]"
+        print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
+        print "Exit..."
+        sys.exit(1)
+
     else:
         print "[  OK  ]"
 
 
 def recommendation():
-    print "Last Step:"
     path = join(QP_ROOT, "quantum_package.rc")
     print "Now :"
     print "   source {0}".format(path)

ocaml/Makefile

@@ -18,7 +18,7 @@ MLIFILES=$(wildcard *.mli)
 ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
 ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
 
-.PHONY: executables default
+.PHONY: executables default remake_executables
 
 
 default: $(ALL_TESTS) $(ALL_EXE) .gitignore
@@ -34,7 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
 
 executables: $(QP_ROOT)/data/executables
 
-$(QP_ROOT)/data/executables:
+$(QP_ROOT)/data/executables: remake_executables
 	$(QP_ROOT)/scripts/module/create_executables_list.sh
 
 external_libs:

plugins/Casino/.gitignore

@@ -0,0 +1,23 @@
+# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+IRPF90_temp
+IRPF90_man
+irpf90_entities
+tags
+irpf90.make
+Makefile
+Makefile.depend
+.ninja_log
+.ninja_deps
+ezfio_interface.irp.f
+Ezfio_files
+Determinants
+Integrals_Monoelec
+MO_Basis
+Utils
+Pseudo
+Bitmask
+AO_Basis
+Electrons
+Nuclei
+Integrals_Bielec
+save_for_casino

plugins/Casino/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Determinants

plugins/Casino/README.rst

@@ -0,0 +1,27 @@
+======
+Casino
+======
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L266>`_
+  Undocumented
+
+
+`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L1>`_
+  Undocumented
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+

plugins/DDCI_selected/ddci.irp.f

@@ -1,4 +1,4 @@
-program full_ci
+program ddci
   implicit none
   integer                        :: i,k
 

plugins/Full_CI/.gitignore

@@ -1,4 +1,4 @@
-# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py 
+# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
 IRPF90_temp
 IRPF90_man
 irpf90_entities
@@ -27,6 +27,6 @@ Nuclei
 Hartree_Fock
 Properties
 target_pt2
-full_ci_no_skip
+full_ci
 var_pt2_ratio
-full_ci
+full_ci_no_skip

plugins/Full_CI/README.rst

@@ -14,7 +14,7 @@ Documentation
   Undocumented
 
 
-`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
+`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
@@ -25,126 +25,126 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
+`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
+`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
+`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
+`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
+`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
+`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
+`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
+`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
+`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
+`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
+`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
+`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
+`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
+`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
+`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
+`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
+`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
+`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
+`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
+`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
+`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
+`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/Hartree_Fock/.gitignore

@@ -6,7 +6,6 @@ tags
 irpf90.make
 Makefile
 Makefile.depend
-build.ninja
 .ninja_log
 .ninja_deps
 ezfio_interface.irp.f

plugins/MRCC/davidson.irp.f

@@ -389,16 +389,17 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
   Vt = 0.d0
   !$OMP DO SCHEDULE(guided)
   do i=1,n
-    idx(0) = i
+!   idx(0) = i
-    call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
+!   call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
-    do jj=1,idx(0)
+!   do jj=1,idx(0)
-      j = idx(jj)
+!     j = idx(jj)
-      if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+!     if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+    do j = 1, i-1
         call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
         hij = hij + delta_ij(j,i,istate)
         vt (i) = vt (i) + hij*u_0(j)
         vt (j) = vt (j) + hij*u_0(i)
-      endif
+!     endif
     enddo
   enddo
   !$OMP END DO

plugins/MRCC/mrcc.irp.f

@@ -48,7 +48,7 @@ subroutine run_mrcc
   E_new = 0.d0
   delta_E = 1.d0
   iteration = 0
-  do while (delta_E > 1.d-8)
+  do while (delta_E > 1.d-10)
     iteration += 1
     print *,  '===========================' 
     print *,  'MRCC Iteration', iteration

plugins/MRCC/mrcc_dress.irp.f

@@ -138,7 +138,11 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
          do i_state=1,N_states
            delta_ij_(idx_non_cas(k_sd),idx_cas(i_I),i_state) += dIa_hla(i_state,k_sd)
            delta_ij_(idx_cas(i_I),idx_non_cas(k_sd),i_state) += dIa_hla(i_state,k_sd)
-           delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
+           if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
+            delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
+           else
+            delta_ij_(idx_cas(i_I),idx_cas(i_I),i_state)  = 0.d0
+           endif
          enddo
        enddo
        call omp_unset_lock( psi_cas_lock(i_I) )

plugins/MRCC/mrcc_utils.irp.f

@@ -1,35 +1,28 @@
-
+ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
-BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
  implicit none
  BEGIN_DOC
- ! cm/<Psi_0|H|D_m>
+ ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
  END_DOC
  integer :: i,k
- double precision :: ihpsi(N_states), hij(N_states) 
+ double precision :: ihpsi(N_states), hii
- 
+
 do i=1,N_det_non_cas
    call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
      size(psi_cas_coef,1), n_states, ihpsi)
-   call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hij)
+   call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
    do k=1,N_states
-   lambda_pert(k,i) = 1d0 / (CI_electronic_energy(k)-hij(k))
+
+   lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
    lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
-     if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>4.d0) then
+    if (dabs(ihpsi(k)).le.1.d-3) then
-       lambda_mrcc(k,i) = lambda_pert(k,i)
+      lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
-     else
+      icount_manu = icount_manu+1
-       if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.1d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>=0d0) then
+      cycle
-       lambda_mrcc(k,i) = lambda_mrcc(k,i)*((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1d0)/2.d0) &
+    endif
-                          + lambda_pert(k,i)*(1.d0-((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1.d0)/2.d0))
-       elseif ((lambda_mrcc(k,i)/lambda_pert(k,i))<=4.0d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>2.0d0) then
-       lambda_mrcc(k,i) = lambda_mrcc(k,i)*(1.d0-(cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/2.0d0+3.141592653589793d0)+1.d0)/2d0) &
-                          + lambda_pert(k,i)*((cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/2.0d0+3.141592653589793d0)+1.d0)/2.d0)
-       else
-       lambda_mrcc(k,i) = lambda_mrcc(k,i)
-       endif
-     endif
    enddo
  enddo
+
 END_PROVIDER
 
 
@@ -71,6 +64,16 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
     enddo
    enddo
  endif
+ do i = 1, N_det
+  do j = 1, N_det
+   do m = 1, N_states
+    if(isnan(delta_ij(j,i,m)))then
+    delta_ij(j,i,m) = 0.d0
+    endif
+   enddo
+  enddo
+ enddo
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]

plugins/Perturbation/README.rst

@@ -85,92 +85,92 @@ Documentation
   Undocumented
 
 
-`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
+`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
   Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
+`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
+`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
+`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
+`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
   Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
+`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
+`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
   Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
+`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
+`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
+`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
+`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
+`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
+`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
+`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
   Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
+`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 

plugins/loc_cele/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+MO_Basis

plugins/loc_cele/README.rst

@@ -0,0 +1,22 @@
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/src/loc_cele/loc_cele.irp.f#L1>`_
+  This program performs a localization of the active orbitals
+  of a CASSCF wavefunction, reading the orbitals from a RASORB
+  file of molcas.
+  id1=max number of MO in a given symmetry.
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
+

plugins/loc_cele/loc.f

@@ -0,0 +1,163 @@
+c************************************************************************
+      subroutine maxovl(n,m,s,t,w)
+C 
+C     This subprogram contains an iterative procedure to find the
+C     unitary transformation of a set of n vectors which maximizes
+C     the sum of their square overlaps with a set of m reference
+C     vectors (m.le.n)
+C
+C     S: overlap matrix <ref|vec>
+C     T: rotation matrix
+C     W: new overlap matrix
+C
+C 
+      implicit real*8(a-h,o-y),logical*1(z)
+      parameter (id1=300)
+      dimension s(id1,id1),t(id1,id1),w(id1,id1)
+      data small/1.d-6/
+
+      zprt=.true.
+      niter=100
+      conv=1.d-8
+
+      write (6,5) n,m,conv
+    5 format (//5x,'Unitary transformation of',i3,'  vectors'/
+     * 5x,'following the principle of maximum overlap with a set of',
+     * i3,' reference vectors'/5x,'required convergence on rotation ',
+     * 'angle =',f13.10///5x,'Starting overlap matrix'/)
+      do 6 i=1,m
+      write (6,145) i
+    6 write (6,150) (s(i,j),j=1,n)
+    8 mm=m-1
+      if (m.lt.n) mm=m
+      iter=0
+      do 20 j=1,n
+      do 16 i=1,n
+      t(i,j)=0.d0
+   16 continue
+      do 18 i=1,m
+   18 w(i,j)=s(i,j)
+   20 t(j,j)=1.d0
+      sum=0.d0
+      do 10 i=1,m
+      sum=sum+s(i,i)*s(i,i)
+   10 continue
+      sum=sum/m
+      if (zprt) write (6,12) sum
+   12 format (//5x,'Average square overlap =',f10.6)
+      if (n.eq.1) goto 100
+      last=n
+      j=1
+   21 if (j.ge.last) goto 30
+      sum=0.d0
+                                                                
+      do 22 i=1,n
+   22 sum=sum+s(i,j)*s(i,j)
+      if (sum.gt.small) goto 28
+      do 24 i=1,n
+      sij=s(i,j)
+      s(i,j)=-s(i,last)
+      s(i,last)=sij
+      tij=t(i,j)
+      t(i,j)=-t(i,last)
+      t(i,last)=tij
+   24 continue
+      last=last-1
+      goto 21
+   28 j=j+1
+      goto 21
+   30 iter=iter+1
+      imax=0
+      jmax=0
+      dmax=0.d0
+      amax=0.d0
+      do 60 i=1,mm
+      ip=i+1
+      do 50 j=ip,n
+      a=s(i,j)*s(i,j)-s(i,i)*s(i,i)
+      b=-s(i,i)*s(i,j)
+      if (j.gt.m) goto 31
+      a=a+s(j,i)*s(j,i)-s(j,j)*s(j,j)
+      b=b+s(j,i)*s(j,j)
+   31 b=b+b
+      if (a.eq.0.d0) goto 32
+      ba=b/a
+      if (dabs(ba).gt.small) goto 32
+      if (a.gt.0.d0) goto 33
+      tang=-0.5d0*ba
+      cosine=1.d0/dsqrt(1.d0+tang*tang)
+      sine=tang*cosine
+      goto 34
+   32 tang=0.d0
+      if (b.ne.0.d0) tang=(a+dsqrt(a*a+b*b))/b
+      cosine=1.d0/dsqrt(1.d0+tang*tang)
+      sine=tang*cosine
+      goto 34
+   33 cosine=0.d0
+      sine=1.d0
+   34 delta=sine*(a*sine+b*cosine)
+      if (zprt.and.delta.lt.0.d0) write (6,71) i,j,a,b,sine,cosine,delta
+      do 35 k=1,m
+      p=s(k,i)*cosine-s(k,j)*sine
+      q=s(k,i)*sine+s(k,j)*cosine
+      s(k,i)=p
+   35 s(k,j)=q
+      do 40 k=1,n
+      p=t(k,i)*cosine-t(k,j)*sine
+      q=t(k,i)*sine+t(k,j)*cosine
+      t(k,i)=p
+      t(k,j)=q
+   40 continue
+   45 d=dabs(sine)
+      if (d.le.amax) goto 50
+      imax=i
+      jmax=j
+      amax=d
+      dmax=delta
+   50 continue
+   60 continue
+      if (zprt) write (6,70) iter,amax,imax,jmax,dmax
+   70 format (' iter=',i4,' largest rotation=',f12.8,
+     * ', vectors',i3,' and',i3,', incr. of diag. squares=',g12.5)
+   71 format (' i,j,a,b,sin,cos,delta =',2i3,5f10.5)
+      if (amax.lt.conv) goto 100
+      if (iter.lt.niter) goto 30
+      write (6,80)
+      write (6,*) 'niter=',niter
+   80 format (//5x,'*** maximum number of cycles exceeded ',
+     * 'in subroutine maxovl ***'//)
+      stop
+  100 continue
+      do 120 j=1,n
+      if (s(j,j).gt.0.d0) goto 120
+      do 105 i=1,m
+  105 s(i,j)=-s(i,j)
+      do 110 i=1,n
+  110 t(i,j)=-t(i,j)
+  120 continue
+      sum=0.d0
+      do 125 i=1,m
+  125 sum=sum+s(i,i)*s(i,i)
+      sum=sum/m
+      do 122 i=1,m
+      do 122 j=1,n
+      sw=s(i,j)
+      s(i,j)=w(i,j)
+  122 w(i,j)=sw
+      if (.not.zprt) return
+      write (6,12) sum
+      write (6,130)
+  130 format (//5x,'transformation matrix')
+      do 140 i=1,n
+      write (6,145) i
+  140 write (6,150) (t(i,j),j=1,n)
+  145 format (i8)
+  150 format (2x,10f12.8)
+      write (6,160)
+  160 format (//5x,'new overlap matrix'/)
+      do 170 i=1,m
+      write (6,145) i
+  170 write (6,150) (w(i,j),j=1,n)
+      return
+      end
+

plugins/loc_cele/loc_cele.irp.f

@@ -0,0 +1,320 @@
+      program loc_rasorb 
+
+      implicit none
+
+      BEGIN_DOC
+      !     This program performs a localization of the active orbitals
+      !     of a CASSCF wavefunction, reading the orbitals from a RASORB
+      !     file of molcas.
+      !     id1=max is the number of MO in a given symmetry.
+      END_DOC
+
+      integer id1
+
+      parameter (id1=300)
+
+
+
+      character*1 jobz,uplo
+
+      character*64 file1,file2
+
+      character*72 string(id1,8),cdum
+
+      double precision :: cmo(id1,id1,1),cmoref(id1,id1,1),newcmo(id1,id1,1)
+
+       double precision ::s(id1,id1,1),dum,ddum(id1,id1),ovl(id1,id1)
+
+      double precision :: w(id1),work(3*id1),t(id1,id1),wi(id1,id1)
+
+      integer n,i,j,k,l,nmo(8),isym,nsym,idum,nrot(8),irot(id1,8)
+
+      integer ipiv(id1),info,lwork
+
+      logical *1 z54
+      print*,'passed the first copy'
+
+      z54=.false.
+
+ 
+
+      !Read the name of the RasOrb file
+
+ 
+      print*,'Entering in the loc program'
+
+!     read(5,*) z54
+      print*,'before = '
+      accu_norm = 0.d0
+      do i =1,mo_tot_num
+       accu_norm += dabs(mo_overlap(i,i))
+      enddo
+      print*,'accu_norm = ',accu_norm
+
+      nsym = 1
+
+      nmo(1) = mo_tot_num
+
+      print*,'nmo(1) = ',nmo(1)
+
+      cmo = 0.d0
+      do isym=1,nsym
+
+       do i=1,nmo(isym)
+
+        do j = 1, ao_num
+
+         cmo(j,i,isym) = mo_coef(j,i)
+
+        enddo
+
+       enddo
+
+      enddo
+      print*,'passed the first copy'
+
+
+
+      do isym=1,nsym
+
+       do j=1,mo_tot_num
+
+        do i=1,ao_num
+
+         newcmo(i,j,isym)=cmo(i,j,isym)
+
+        enddo
+
+       enddo
+
+      enddo
+      print*,'passed the copy'
+
+
+
+      nrot(1) = 6  ! number of orbitals to be localized
+
+
+      integer :: index_rot(1000,1)
+
+
+       cmoref = 0.d0
+ 
+       ! Definition of the index of the MO to be rotated
+       irot(1,1) = 20  ! the first mo to be rotated is the 19 th MO
+       irot(2,1) = 21  ! the first mo to be rotated is the 20 th MO 
+       irot(3,1) = 22  ! etc....
+       irot(4,1) = 23  ! 
+       irot(5,1) = 24  ! 
+       irot(6,1) = 25  ! 
+ 
+       ! you define the guess vectors that you want 
+       ! the new MO to be close to
+       ! cmore(i,j,1) = < AO_i | guess_vector_MO(j) >
+       ! i goes from 1 to ao_num 
+       ! j goes from 1 to nrot(1) 
+
+       ! Here you must go to the GAMESS output file 
+       ! where the AOs are listed and explicited 
+       ! From the basis of this knowledge you can build your 
+       ! own guess vectors for the MOs
+       ! The new MOs are provided in output 
+       ! in the same order than the guess MOs 
+       cmoref(3,1,1)  = 1.d0   ! 
+       cmoref(12,1,1) = 1.d0   ! 
+
+       cmoref(21,2,1) = 1.d0   ! 
+       cmoref(30,2,1) = 1.d0   ! 
+
+       cmoref(39,3,1) = 1.d0   ! 
+       cmoref(48,3,1) = 1.d0   ! 
+
+       cmoref(3,4,1)  = 1.d0   ! 
+       cmoref(12,4,1) =-1.d0   ! 
+
+       cmoref(21,5,1) = 1.d0   ! 
+       cmoref(30,5,1) =-1.d0   ! 
+
+       cmoref(39,6,1) = 1.d0   ! 
+       cmoref(48,6,1) =-1.d0   ! 
+
+
+
+
+      print*,'passed the definition of the referent vectors '
+      !Building the S (overlap) matrix in the AO basis. 
+
+ 
+
+      do isym=1,nsym
+
+       if (nrot(isym).eq.0) cycle
+
+       do i=1,ao_num
+
+       s(i,i,isym)=1.d0
+
+       do j=1,ao_num
+
+       if (i.ne.j) s(i,j,isym)=0.d0
+
+       ddum(i,j)=0.d0
+
+        do k=1,nmo(isym)
+
+         ddum(i,j)=ddum(i,j)+cmo(i,k,isym)*cmo(j,k,isym)
+
+        enddo
+
+       enddo
+
+       enddo
+
+      call dgesv(ao_num,ao_num,ddum,id1,ipiv,s(1,1,isym),id1,info)
+
+      if (info.ne.0) then
+
+       write (6,*) 'Something wrong in dgsev',isym
+
+       stop
+
+      endif
+
+ 
+
+      enddo
+
+
+
+ 
+
+      !Now big loop over symmetry
+
+ 
+
+      do isym=1,nsym
+
+      if (nrot(isym).eq.0) cycle
+
+
+
+      write (6,*) 
+
+      write (6,*) 
+
+      write (6,*) 
+
+      write (6,*) 'WORKING ON SYMMETRY',isym
+
+      write (6,*) 
+
+
+
+ 
+
+      !Compute the overlap matrix <ref|vec>
+
+ 
+
+
+
+!     do i=1,nmo(isym)
+      do i=1,ao_num
+
+      do j=1,nrot(isym)
+
+      ddum(i,j)=0.d0
+
+      do k=1,ao_num
+
+      ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
+
+      enddo
+
+      enddo
+
+      enddo
+
+
+
+      do i=1,nrot(isym)
+
+      do j=1,nrot(isym)
+
+      ovl(i,j)=0.d0
+
+      do k=1,ao_num
+!     do k=1,mo_tot_num
+
+      ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)
+
+      enddo
+
+      enddo
+
+      enddo
+
+
+
+      call maxovl(nrot(isym),nrot(isym),ovl,t,wi)
+
+
+
+      do i=1,nrot(isym)
+        do j=1,ao_num
+         write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
+         newcmo(j,irot(i,isym),isym)=0.d0
+          do k=1,nrot(isym)
+           newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i)
+          enddo
+         enddo
+      enddo
+!     if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
+!      print*,'Something wrong bitch !!'
+!      print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
+!      print*,'mo_coef(3,19)  = ',mo_coef(3,19)
+!      stop
+!     endif
+
+
+
+      enddo !big loop over symmetry
+
+      10 format (4E18.12)
+
+
+!  Now we copyt the newcmo into the mo_coef
+      
+      mo_coef = 0.d0
+      do isym=1,nsym
+       do i=1,nmo(isym)
+        do j = 1, ao_num
+         mo_coef(j,i) = newcmo(j,i,isym)
+        enddo
+       enddo
+      enddo
+!     if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
+      print*,'mo_coef(3,19)',mo_coef(3,19)
+      pause
+
+
+! we say that it hase been touched, and valid and that everything that 
+! depends on mo_coef must not be reprovided
+      double precision :: accu_norm
+      touch mo_coef
+      print*,'after  = '
+      accu_norm = 0.d0
+      do i =1,mo_tot_num
+       accu_norm += dabs(mo_overlap(i,i))
+      enddo
+      print*,'accu_norm = ',accu_norm
+! We call the routine that saves mo_coef in the ezfio format 
+      call save_mos
+
+
+
+   
+
+      stop
+
+      end

scripts/compilation/qp_create_ninja.py

@@ -520,11 +520,14 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
     root_module = dict_root_path[module]
 
     tags = join(root_module.abs, "tags")
+    str_depend = " ".join(d_irp[path_module]["l_depend"])
+
     tree = join(root_module.abs, "tree_dependency.png")
 
-    l_string = ["build {0}: build_readme {1} {2}".format(path_readme,
+    l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme,
-                                                         tags,
+                                                             tags,
-                                                         tree),
+                                                             str_depend,
+                                                             tree),
                 "   module_root = {0}".format(root_module.abs),
                 "   module_abs = {0}".format(path_module.abs),
                 "   module_rel = {0}".format(path_module.rel), ""]

scripts/ezfio_interface/ei_handler.py

@@ -239,13 +239,13 @@ def get_dict_config_file(module_obj):
 
         # Check if type is avalaible
         try:
-            type_ = config_file.get(section, "type")
+            type_ = config_file.get(section, "type").strip()
         except ConfigParser.NoOptionError:
             error("type", pvd, module_obj.path)
             sys.exit(1)
 
         if type_ not in type_dict:
-            print "{0} not avalaible. Choose in:".format(type_)
+            print "{0} not avalaible. Choose in:".format(type_).strip()
             print ", ".join(sorted([i for i in type_dict]))
             sys.exit(1)
         else:
@@ -279,13 +279,16 @@ def get_dict_config_file(module_obj):
                     d[pvd][option] = d_default[option]
 
         # If interface is input we need a default value information
-        if "ocaml" in d[pvd]["interface"]:
+
-            try:
+        try:
-                default_raw = config_file.get(section, "default")
+            default_raw = config_file.get(section, "default")
-            except ConfigParser.NoOptionError:
+        except ConfigParser.NoOptionError:
+            if "ocaml" in d[pvd]["interface"]:
                 error("default", pvd, module_obj.path)
                 sys.exit(1)
-
+            else:
+                pass
+        else:
             try:
                 d[pvd]["default"] = is_bool(default_raw)
             except TypeError:
@@ -367,7 +370,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
 
         size_raw = str(size_raw)
         if size_raw.startswith('='):
-            size_convert = size_raw
+            size_convert = size_raw.replace('.', '_')
         else:
             size_raw = provider_info["size"].translate(None, "()")
             size_raw = size_raw.replace('.', '_')
@@ -435,13 +438,18 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
         # It is the last so we don't need to right align it
         str_size = size_format_to_ezfio(size_raw) if size_raw else ""
 
+        if "default" in provider_info and provider_info["default"].fortran.startswith("="):
+            str_default = provider_info["default"].fortran.replace('.', '_')
+        else:
+            str_default = ""
+
         # Get the string in to good format (left align and co)
         str_name = str_name_format(name_raw)
         str_fortran_type = str_type_format(fortran_type_raw)
 
         # Return the string
         if config_or_default == "config":
-            s = "  {0} {1} {2}".format(str_name, str_fortran_type, str_size)
+            s = "  {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default)
         elif config_or_default == "default":
             try:
                 str_value = provider_info["default"].ocaml

scripts/generate_h_apply.py

@@ -43,7 +43,8 @@ class H_apply(object):
     self.perturbation = None
 
    #s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(NONE)          &
-    s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(SHARED)        &
+    s["omp_parallel"]     = """ PROVIDE elec_num_tab
+        !$OMP PARALLEL DEFAULT(SHARED)        &
         !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle,                &
         !$OMP  occ_particle,occ_hole,j_a,k_a,other_spin,             &
         !$OMP  hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs,       &

scripts/module/qp_install_module.py

@@ -23,10 +23,10 @@ try:
     from module_handler import get_l_module_descendant
     from update_README import Doc_key, Needed_key
     from qp_path import QP_SRC, QP_PLUGINS
-
 except ImportError:
-    print "source .quantum_package.rc"
+    print "Please check if you have source the .quantum_package.rc"
-    raise
+    print "(`source .quantum_package.rc`)"
+    print sys.exit(1)
 
 
 def save_new_module(path, l_child):
@@ -79,7 +79,7 @@ if __name__ == '__main__':
 
         l_children = arguments["<children_module>"]
 
-        path = os.path.join(QP_SRC, arguments["<name>"])
+        path = os.path.join(QP_PLUGINS, arguments["<name>"][0])
 
         print "You will create the module:"
         print path
@@ -103,6 +103,7 @@ if __name__ == '__main__':
         print l_child_reduce
         save_new_module(path, l_child_reduce)
 
+        print "This was a plugin, you can install it now"
     elif arguments["download"]:
         pass
 #        d_local = get_dict_child([QP_SRC])

src/.gitignore

@@ -23,3 +23,4 @@ QmcChem
 Selectors_full
 Selectors_no_sorted
 SingleRefMethod
+Casino

src/AO_Basis/EZFIO.cfg

@@ -0,0 +1,50 @@
+[ao_basis]
+type: character*(256)
+doc: name of the ao basis
+interface: ezfio
+
+[ao_num]
+type: integer
+doc: number of ao
+interface: ezfio, provider
+
+[ao_prim_num]
+type: integer
+doc: Number of primitives per atomic orbital
+size: (ao_basis.ao_num)
+interface: ezfio, provider
+
+[ao_prim_num_max]
+type: integer
+doc: number of primitive maximun
+default: =maxval(ao_basis.ao_prim_num)
+interface: ezfio
+
+[ao_nucl]
+type: integer
+doc: Index of the nuclei on which the ao is centered
+size: (ao_basis.ao_num)
+interface: ezfio, provider
+
+[ao_power]
+type: integer
+doc: power for each dimension for each ao_basis
+size: (ao_basis.ao_num,3)
+interface: ezfio, provider
+
+[ao_coef]
+type: double precision
+doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[ao_expo]
+type: double precision
+doc: expo for each primitive of each ao_basis
+size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[ao_md5]
+type: character*(32)
+doc: MD5 key characteristic of the AO basis
+interface: ezfio, provider

src/AO_Basis/README.rst

@@ -46,61 +46,60 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L62>`_
+`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
-  AO Coefficients, read from input. Those should not be used directly, as
+  AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
-  the MOs are expressed on the basis of **normalized** AOs.
 
 
-`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L84>`_
+`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L107>`_
+`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
+`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
   Transposed ao_coef_normalized_ordered
 
 
-`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L41>`_
+`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
-  AO Exponents read from input
+  expo for each primitive of each ao_basis
 
 
-`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L108>`_
+`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
+`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
   Transposed ao_expo_ordered
 
 
-`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
+`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L163>`_
+`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L311>`_
+`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
   Undocumented
 
 
-`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L403>`_
+`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
   MD5 key characteristic of the AO basis
 
 
-`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L209>`_
+`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
   Index of the nuclei on which the ao is centered
 
 
-`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
+`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
-  Number of atomic orbitals
+  number of ao
 
 
-`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L2>`_
+`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
-  Number of atomic orbitals
+  Number of atomic orbitals align
 
 
 `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
@@ -128,27 +127,27 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L19>`_
+`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
-  Powers of x,y and z read from input
+  power for each dimension for each ao_basis
 
 
-`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L177>`_
+`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
   Number of primitives per atomic orbital
 
 
-`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L199>`_
+`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
   Undocumented
 
 
-`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L200>`_
+`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
-  Undocumented
+  Number of primitives per atomic orbital aligned
 
 
-`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L218>`_
+`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
   character corresponding to the "L" value of an AO orbital
 
 
-`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L231>`_
+`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
   Number of AOs per atom
 
 
@@ -160,21 +159,21 @@ Documentation
   Undocumented
 
 
-`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L244>`_
+`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
   List of AOs attached on each atom
 
 
-`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L262>`_
+`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
 
-`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L230>`_
+`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
   Number of AOs per atom
 
 
-`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L263>`_
+`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis

src/AO_Basis/aos.ezfio_config

@@ -1,12 +0,0 @@
-ao_basis
-  ao_basis           character*(256)
-  ao_num             integer
-  ao_prim_num        integer       (ao_basis_ao_num)
-  ao_nucl            integer       (ao_basis_ao_num)
-  ao_power           integer       (ao_basis_ao_num,3)
-  ao_prim_num_max    integer       = maxval(ao_basis_ao_prim_num)
-  ao_coef            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
-  ao_expo            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
-  ao_md5             character*(32)
-
-

src/AO_Basis/aos.irp.f

@@ -1,85 +1,23 @@
- BEGIN_PROVIDER [ integer, ao_num ]
+BEGIN_PROVIDER [ integer, ao_num_align ]
-&BEGIN_PROVIDER [ integer, ao_num_align ]
    implicit none
    
    BEGIN_DOC
-   ! Number of atomic orbitals
+   ! Number of atomic orbitals align
    END_DOC
    
-   ao_num = -1
-   PROVIDE ezfio_filename
-   call ezfio_get_ao_basis_ao_num(ao_num)
-   if (ao_num <= 0) then
-     stop 'Number of contracted gaussians should be > 0'
-   endif
    integer                        :: align_double
    ao_num_align = align_double(ao_num)
-END_PROVIDER
+END_PROVIDER 
- 
-BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
-   implicit none
-   BEGIN_DOC
-   ! Powers of x,y and z read from input
-   END_DOC
-   PROVIDE ezfio_filename
-   
-   integer                        :: i,j,k
-   integer, allocatable           :: ibuffer(:,:)
-   allocate ( ibuffer(ao_num,3) )
-   ibuffer = 0
-   call ezfio_get_ao_basis_ao_power(ibuffer)
-   ao_power = 0
-   do j = 1, 3
-     do i = 1, ao_num
-       ao_power(i,j) = ibuffer(i,j)
-     enddo
-   enddo
-   deallocate(ibuffer)
-   
-END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
+ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
-  implicit none
+&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
-  BEGIN_DOC
+ implicit none
-  ! AO Exponents read from input
+ ao_prim_num_max = 0
-  END_DOC
+ PROVIDE ezfio_filename
-  PROVIDE ezfio_filename
+ call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
-  
+ integer :: align_double
-  double precision, allocatable  :: buffer(:,:)
+ ao_prim_num_max_align = align_double(ao_prim_num_max)
-  allocate ( buffer(ao_num,ao_prim_num_max) )
+ END_PROVIDER
-  integer                        :: i,j,k
-  ao_expo  = 0.d0
-  buffer = 0.d0
-  call ezfio_get_ao_basis_ao_expo(buffer)
-  do j = 1, ao_prim_num_max
-    do i = 1, ao_num
-      ao_expo(i,j) = buffer(i,j)
-    enddo
-  enddo
-  deallocate(buffer)
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
-  implicit none
-  BEGIN_DOC
-  ! AO Coefficients, read from input. Those should not be used directly, as
-  ! the MOs are expressed on the basis of **normalized** AOs.
-  END_DOC
-  PROVIDE ezfio_filename
-  
-  double precision, allocatable  :: buffer(:,:)
-  allocate ( buffer(ao_num,ao_prim_num_max) )
-  integer                        :: i,j,k
-  ao_coef  = 0.d0
-  buffer = 0.d0
-  call ezfio_get_ao_basis_ao_coef(buffer)
-  do j = 1, ao_prim_num_max
-    do i = 1, ao_num
-      ao_coef(i,j) = buffer(i,j)
-    enddo
-  enddo
-  deallocate(buffer)
-END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
   implicit none
@@ -158,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig
   
 END_PROVIDER
 
-
  BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
 &BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
  implicit none
@@ -172,49 +109,17 @@ END_PROVIDER
  enddo
 END_PROVIDER
 
-
+BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
-
-BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
  implicit none
-
  BEGIN_DOC
-! Number of primitives per atomic orbital
+! Number of primitives per atomic orbital aligned
  END_DOC
 
- ao_prim_num = 0
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_prim_num(ao_prim_num)
- integer :: i
- character*(80) :: message
- do i=1,ao_num
-  if (ao_prim_num(i) <= 0) then
-   write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
-   print *,  message
-   stop
-  endif
- enddo
-
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer, ao_prim_num_max ]
-&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
- implicit none
- ao_prim_num_max = 0
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
  integer :: align_double
  ao_prim_num_max_align = align_double(ao_prim_num_max)
- END_PROVIDER
-
-BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]
- BEGIN_DOC
-! Index of the nuclei on which the ao is centered
- END_DOC
- implicit none
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_nucl(ao_nucl)
 END_PROVIDER
 
+
 BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
  BEGIN_DOC
  ! character corresponding to the "L" value of an AO orbital
@@ -399,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
    ao_l_char_space(i) = give_ao_character_space
  enddo
 END_PROVIDER
-
-BEGIN_PROVIDER [ character*(32), ao_md5 ]
- BEGIN_DOC
-! MD5 key characteristic of the AO basis
- END_DOC
- implicit none
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_md5(ao_md5)
-END_PROVIDER
-

src/Determinants/.gitignore

@@ -24,6 +24,5 @@ guess_singlet
 truncate_wf
 save_natorb
 program_initial_determinants
-save_for_casino
 det_svd
 guess_doublet

src/Determinants/README.rst

@@ -401,6 +401,10 @@ Documentation
   H matrix on the basis of the slater determinants defined by psi_det
 
 
+`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
+  Undocumented
+
+
 `h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
   Computes v_0 = H|u_0>
   .br
@@ -458,7 +462,7 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L62>`_
+`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
   idx_non_cas gives the indice of the determinant in psi_det.
@@ -529,7 +533,7 @@ Documentation
   Max number of determinants in the wave function when you select for a given property
 
 
-`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
+`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
   idx_non_cas gives the indice of the determinant in psi_det.
@@ -605,10 +609,6 @@ Documentation
   Undocumented
 
 
-`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L266>`_
-  Undocumented
-
-
 `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
   Contribution of determinants to the state-averaged density
 
@@ -627,12 +627,20 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L47>`_
+`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
   CAS determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
 
-`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L46>`_
+`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
+  Undocumented
+
+
+`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
+  Undocumented
+
+
+`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
   CAS determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
@@ -642,6 +650,10 @@ Documentation
   is empty
 
 
+`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
+  Undocumented
+
+
 `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
@@ -710,24 +722,24 @@ Documentation
   the research of connected determinants.
 
 
-`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L60>`_
+`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L61>`_
+`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L100>`_
+`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
   CAS determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
 
-`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L99>`_
+`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
   CAS determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
@@ -815,10 +827,6 @@ Documentation
   z component of the Spin
 
 
-`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L1>`_
-  Undocumented
-
-
 `save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
   Undocumented
 

src/Determinants/davidson.irp.f

@@ -376,7 +376,7 @@ end
  ! Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
  END_DOC
  davidson_criterion = 'residual'
- davidson_threshold = 1.d-6
+ davidson_threshold = 1.d-9
 END_PROVIDER
 
 subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)

src/Determinants/occ_pattern.irp.f

@@ -256,6 +256,7 @@ subroutine make_s2_eigenfunction
   integer                        :: N_det_new
   integer, parameter             :: bufsze = 1000
   logical, external              :: is_in_wavefunction
+  return
 
 !  !TODO DEBUG
 !  do i=1,N_det

src/Determinants/psi_cas.irp.f

@@ -13,6 +13,9 @@ use bitmasks
   logical                        :: good
   N_det_cas = 0
   do i=1,N_det
+    do l = 1, N_states
+     psi_cas_coef(i,l) = 0.d0
+    enddo
     do l=1,n_cas_bitmask
       good = .True.
       do k=1,N_int
@@ -109,6 +112,57 @@ END_PROVIDER
 END_PROVIDER
 
 
+BEGIN_PROVIDER [double precision, H_matrix_cas, (N_det_cas,N_det_cas)] 
+ implicit none
+ integer :: i,j
+ double precision :: hij
+  do i = 1, N_det_cas
+   do j = 1, N_det_cas
+    call i_H_j(psi_cas(1,1,i),psi_cas(1,1,j),N_int,hij) 
+    H_matrix_cas(i,j) = hij
+   enddo
+  enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_coef_cas_diagonalized, (N_det_cas,N_states)]
+&BEGIN_PROVIDER [double precision, psi_cas_energy_diagonalized, (N_states)]
+ implicit none
+ integer :: i,j
+  double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+  allocate (eigenvectors(size(H_matrix_cas,1),N_det_cas))
+  allocate (eigenvalues(N_det_cas))
+  call lapack_diag(eigenvalues,eigenvectors,                       &
+      H_matrix_cas,size(H_matrix_cas,1),N_det_cas)
+  do i = 1, N_states
+   psi_cas_energy_diagonalized(i) = eigenvalues(i)
+   do j = 1, N_det_cas
+    psi_coef_cas_diagonalized(j,i) = eigenvectors(j,i)
+   enddo
+  enddo
+
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_cas_energy, (N_states)]
+ implicit none
+ integer :: i,j,k
+ double precision :: hij,norm,u_dot_v
+  psi_cas_energy = 0.d0
+
+
+  do k = 1, N_states
+   norm = 0.d0
+   do i = 1, N_det_cas
+    norm += psi_cas_coef(i,k) * psi_cas_coef(i,k)
+    do j = 1, N_det_cas
+      psi_cas_energy(k) += psi_cas_coef(i,k) * psi_cas_coef(j,k) * H_matrix_cas(i,j)
+    enddo
+   enddo
+   psi_cas_energy(k) = psi_cas_energy(k) /norm
+  enddo
+
+END_PROVIDER 
+
 
 
 

src/Electrons/EZFIO.cfg

@@ -0,0 +1,15 @@
+[elec_alpha_num]
+type: Positive_int
+doc: Numbers of electrons alpha ("up")
+interface: ezfio, provider
+
+[elec_beta_num]
+type: Positive_int
+doc: Numbers of electrons beta ("down")
+interface: ezfio, provider
+
+[elec_num]
+type: Positive_int
+doc: Numbers total of electrons (alpha + beta)
+default: = electrons.elec_alpha_num + electrons.elec_beta_num
+interface: ezfio

src/Electrons/README.rst

@@ -34,18 +34,18 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
+`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
+  Numbers of electrons alpha ("up")
+
+
+`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
+  Numbers of electrons beta ("down")
+
+
+`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
   Numbers of alpha ("up") , beta ("down") and total electrons
 
 
-`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
+`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
-  Numbers of alpha ("up") , beta ("down") and total electrons
-
-
-`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
-  Numbers of alpha ("up") , beta ("down") and total electrons
-
-
-`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
   Numbers of alpha ("up") , beta ("down") and total electrons
 

src/Electrons/electrons.ezfio_config

@@ -1,5 +0,0 @@
-electrons
-  elec_alpha_num      integer
-  elec_beta_num       integer
-  elec_num            integer           = electrons_elec_alpha_num + electrons_elec_beta_num
-

src/Electrons/electrons.irp.f

@@ -1,29 +1,15 @@
- BEGIN_PROVIDER [ integer, elec_alpha_num ]
+ BEGIN_PROVIDER [ integer, elec_num]
-&BEGIN_PROVIDER [ integer, elec_beta_num ]
+&BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
-&BEGIN_PROVIDER [ integer, elec_num ]
-&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ]
 
  implicit none
  BEGIN_DOC
  !  Numbers of alpha ("up") , beta ("down") and total electrons
  END_DOC
  PROVIDE ezfio_filename
- call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
+
- call ezfio_get_electrons_elec_beta_num(elec_beta_num)
  call ezfio_get_electrons_elec_num(elec_num)
  elec_num_tab(1) = elec_alpha_num
  elec_num_tab(2) = elec_beta_num
- ASSERT (elec_alpha_num > 0)
+
- ASSERT (elec_beta_num >= 0)
- call write_time(output_Electrons)
- call write_int(output_Electrons,elec_num,                           &
-     'Number of electrons' )
- call write_int(output_Electrons,elec_alpha_num,                     &
-     'Number of alpha electrons' )
- call write_int(output_Electrons,elec_beta_num,                      &
-     'Number of beta electrons' )
- write(output_Electrons,*)
 END_PROVIDER
 
-
-

src/Ezfio_files/README.rst

@@ -38,8 +38,8 @@ Documentation
   Output file for Bitmask
 
 
-`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
+`output_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
-  Output file for CAS_SD
+  Output file for Casino
 
 
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
@@ -62,26 +62,26 @@ Documentation
   Output file for Full_CI
 
 
-`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
+`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
-  Output file for Generators_CAS
-
-
-`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
   Output file for Generators_full
 
 
-`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
   Output file for Hartree_Fock
 
 
-`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
+`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
   Output file for Integrals_Bielec
 
 
-`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
   Output file for Integrals_Monoelec
 
 
+`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+  Output file for loc_cele
+
+
 `output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
   Output file for MO_Basis
 
@@ -90,8 +90,8 @@ Documentation
   Output file for MOGuess
 
 
-`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
-  Output file for MRCC
+  Output file for Molden
 
 
 `output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
@@ -110,15 +110,11 @@ Documentation
   Output file for Pseudo
 
 
-`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
+`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
-  Output file for QmcChem
-
-
-`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
   Output file for Selectors_full
 
 
-`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
+`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
   Output file for Utils