Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf

bin/python

@@ -0,0 +1,4 @@
+#!/bin/bash
+
+exec python3 $@
+

bin/qp_convert_output_to_ezfio

@@ -256,6 +256,7 @@ def write_ezfio(res, filename):
 
     MoTag = res.determinants_mo_type
     ezfio.set_mo_basis_mo_label('Orthonormalized')
+    ezfio.set_determinants_mo_label('Orthonormalized')
     MO_type = MoTag
     allMOs = res.mo_sets[MO_type]
 

bin/qp_plugins

@@ -127,6 +127,7 @@ def main(arguments):
             l_repository = list(d_tmp.keys())
             if l_repository == []:
                l_result = []
+               l_plugins = []
             else:
                 m_instance = ModuleHandler(l_repository)
                 l_plugins = [module for module in m_instance.l_module]

bin/qpsh

@@ -1,6 +1,7 @@
 #!/bin/bash
 
-export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
+REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
+export QP_ROOT=${REALPATH}/..
 
 bash --init-file <(cat << EOF
     [[ -f /etc/bashrc ]] && source /etc/bashrc 

bin/zcat

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+# On Darwin: try gzcat if available, otherwise use Python
+
+if [[ $(uname -s) = Darwin ]] ; then
+   which gzcat &> /dev/null
+   if [[ $? -eq 0 ]] ; then 
+      exec gzcat $@
+   else
+
+      exec python3 << EOF
+import sys
+import gzip
+with gzip.open("$1", "rt") as f:
+    print(f.read())
+EOF
+   fi
+else
+   SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
+   command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
+   exec $command $@
+fi
+

config/gfortran.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_armpl.cfg

@@ -13,7 +13,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -larmpl_lp64_mp
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_avx.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED

config/gfortran_debug.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
 LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

config/gfortran_macos.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
+LAPACK_LIB   : -llapack -lblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -march=native
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran_mpi.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : mpif90 -ffree-line-length-none -I . -g -fPIC
+FC           : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
 LAPACK_LIB   :  -lblas -llapack
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED

config/gfortran_openblas.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
 LAPACK_LIB   : -lopenblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED

configure

@@ -19,7 +19,11 @@ git submodule init
 git submodule update
 
 # Update ARM or x86 dependencies
-ARCHITECTURE=$(uname -m)
+SYSTEM=$(uname -s)
+if [[ $SYSTEM = "Linux" ]] ; then
+  SYSTEM=""
+fi
+ARCHITECTURE=$(uname -m)$SYSTEM
 cd ${QP_ROOT}/external/qp2-dependencies
 git checkout master
 git pull
@@ -191,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
 fi
 
 
@@ -275,6 +279,7 @@ EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
               cd zeromq-*
+              [[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
               ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
               make -j 8
               make install
@@ -397,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then
         fail
 fi
 
-QMCKL=$(find_lib -lqmckl)
+#QMCKL=$(find_lib -lqmckl)
-if [[ ${QMCKL} = $(not_found) ]] ; then
+#if [[ ${QMCKL} = $(not_found) ]] ; then
-        error "QMCkl (qmckl | qmckl-intel) is not installed."
+#        error "QMCkl (qmckl | qmckl-intel) is not installed."
-        fail
+#        fail
-fi
+#fi
 
 F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
 if [[ ${F77ZMQ} = $(not_found) ]] ; then

etc/paths.rc

@@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY
 
 export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)
 
-export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
+export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 
 export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 

external/irpf90

@@ -1 +1 @@
-Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
+Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

ocaml/Input_determinants_by_hand.ml

@@ -13,6 +13,7 @@ module Determinants_by_hand : sig
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
+      mo_label               : MO_label.t;
     } [@@deriving sexp]
   val read : ?full:bool -> unit -> t option
   val write : ?force:bool -> t -> unit
@@ -34,11 +35,21 @@ end = struct
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
+      mo_label               : MO_label.t;
     } [@@deriving sexp]
   ;;
 
   let get_default = Qpackage.get_ezfio_default "determinants";;
 
+  let read_mo_label () =
+    if not (Ezfio.has_determinants_mo_label ()) then
+      if Ezfio.has_mo_basis_mo_label () then (
+        let label = Ezfio.get_mo_basis_mo_label () in
+        Ezfio.set_determinants_mo_label label) ;
+    Ezfio.get_determinants_mo_label ()
+    |> MO_label.of_string
+  ;;
+
   let read_n_int () =
     if not (Ezfio.has_determinants_n_int()) then
        Ezfio.get_mo_basis_mo_num ()
@@ -222,7 +233,7 @@ end = struct
     and n_states =
       States_number.to_int n_states
     in
-    let r = 
+    let r =
       Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
     in
     Ezfio.set_determinants_psi_coef r;
@@ -283,19 +294,23 @@ end = struct
       |> Array.concat
       |> Array.to_list
     in
-    let r = 
+    let r =
       Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
     in
     Ezfio.set_determinants_psi_det r;
     Ezfio.set_determinants_psi_det_qp_edit r
   ;;
 
+  let write_mo_label a =
+    MO_label.to_string a
+    |> Ezfio.set_determinants_mo_label
+
 
   let read ?(full=true) () =
 
     let n_det_qp_edit = read_n_det_qp_edit () in
     let n_det         = read_n_det         () in
-    let read_only = 
+    let read_only =
       if full then false else n_det_qp_edit <> n_det
     in
 
@@ -311,6 +326,7 @@ end = struct
           psi_det                = read_psi_det ~read_only  ()  ;
           n_states               = read_n_states ()             ;
           state_average_weight   = read_state_average_weight () ;
+          mo_label               = read_mo_label () ;
         }
       with _ -> None
     else
@@ -328,6 +344,7 @@ end = struct
       psi_det              ;
       n_states             ;
       state_average_weight ;
+      mo_label             ;
     } =
      write_n_int n_int ;
      write_bit_kind bit_kind;
@@ -340,7 +357,9 @@ end = struct
           write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
           write_psi_det ~n_int:n_int ~n_det:n_det psi_det
         end;
-     write_state_average_weight state_average_weight
+     write_state_average_weight state_average_weight ;
+     write_mo_label mo_label ;
+     ()
   ;;
 
 
@@ -439,7 +458,7 @@ psi_det                = %s
     in
 
     (* Split into header and determinants data *)
-    let idx = 
+    let idx =
       match String_ext.substr_index r ~pos:0 ~pattern:"\nDeterminants" with
       | Some x -> x
       | None -> assert false
@@ -545,6 +564,8 @@ psi_det                = %s
     let bitkind =
       Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
       |> Bit_kind.to_int)
+    and mo_label =
+      Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ())
     and n_int =
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
     and n_states =
@@ -553,7 +574,7 @@ psi_det                = %s
       Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
     in
     let s =
-       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
+       String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
     in
 
 

ocaml/qptypes_generator.ml

@@ -154,8 +154,8 @@ let input_ezfio = "
 
 * N_int_number : int
   determinants_n_int
-  1 : 30
+  1 : 128
-  N_int > 30
+  N_int > 128
 
 * Det_number : int
   determinants_n_det

plugins/.gitignore

@@ -1,2 +1 @@
-*
 

plugins/local/basis_correction/README.rst

@@ -12,7 +12,7 @@ This basis set correction relies mainy on :
        When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK. 
        See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results. 
        Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.  
-    b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). 
+    b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). 
       If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation. 
 
   +) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor.  Chem.  Acc.114,  305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.  

plugins/local/basis_correction/pbe_on_top.irp.f

@@ -39,7 +39,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top =  on_top_cas_mu_r(ipoint,istate)
    else
@@ -101,7 +101,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top = on_top_cas_mu_r(ipoint,istate)
    else
@@ -163,7 +163,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top = on_top_cas_mu_r(ipoint,istate)
    else

plugins/local/basis_correction/print_routine.irp.f

@@ -4,8 +4,8 @@ subroutine print_basis_correction
  provide mu_average_prov
  if(mu_of_r_potential.EQ."hf")then
   provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
- else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+ else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
-  provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r 
+  provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
   provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
  endif
 
@@ -25,7 +25,7 @@ subroutine print_basis_correction
  if(mu_of_r_potential.EQ."hf")then
    print*, ''
    print*,'Using a HF-like two-body density to define mu(r)'
-   print*,'This assumes that HF is a qualitative representation of the wave function ' 
+   print*,'This assumes that HF is a qualitative representation of the wave function '
    print*,'********************************************'
    print*,'Functionals more suited for weak correlation'
    print*,'********************************************'
@@ -38,10 +38,10 @@ subroutine print_basis_correction
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
    enddo
 
-  else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
+  else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
    print*, ''
    print*,'Using a CAS-like two-body density to define mu(r)'
-   print*,'This assumes that the CAS is a qualitative representation of the wave function ' 
+   print*,'This assumes that the CAS is a qualitative representation of the wave function '
    print*,'********************************************'
    print*,'Functionals more suited for weak correlation'
    print*,'********************************************'
@@ -56,14 +56,14 @@ subroutine print_basis_correction
    print*,''
    print*,'********************************************'
    print*,'********************************************'
-   print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) ' 
+   print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
    print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
    do istate = 1, N_states
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-OT        , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
    enddo
    print*,''
    print*,'********************************************'
-   print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)' 
+   print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
    print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
    do istate = 1, N_states
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD SU-PBE-OT     , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)