Merge remote-tracking branch 'origin/dev' into features_periodic

config/ifort_rome.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 
+
+# 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
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -O2 -ip -g  -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

configure

@@ -82,7 +82,7 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
+OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
 
 while true ; do
     case "$1" in

docs/source/research.bib

@@ -1,4 +1,24 @@
 %%% ARXIV TO BE UPDATED %%%
+@article{Loos2020Jan,
+        author = {Loos, Pierre-François and Scemama, Anthony and Jacquemin, Denis},
+        title = {{The Quest For Highly Accurate Excitation Energies: A Computational Perspective}},
+        journal = {arXiv},
+        year = {2020},
+        month = {Jan},
+        eprint = {2001.00416},
+        url = {https://arxiv.org/abs/2001.00416}
+}
+
+@article{Loos2019Dec,
+        author = {Loos, Pierre-François and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
+        title = {{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}},
+        journal = {arXiv},
+        year = {2019},
+        month = {Dec},
+        eprint = {1912.04173},
+        url = {https://arxiv.org/abs/1912.04173}
+}
+
 @article{Loos2019Oct,
         author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},                                                            
         title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
@@ -9,17 +29,20 @@
         url = {https://arxiv.org/abs/1910.12238}
 }
 
-@article{Hollett2019Aug,
-        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
-        title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
-        journal = {arXiv},
-        year = {2019},
-        month = {Aug},
-        eprint = {1908.09914},
-        url = {https://arxiv.org/abs/1908.09914}
-}
-
 %%%% PUBLISHED PAPERS
+@article{Hollett2020Jan,
+        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
+        title = {{Capturing static and dynamic correlation with {$\Delta$}NO-MP2 and {$\Delta$}NO-CCSD}},
+        journal = {J. Chem. Phys.},
+        volume = {152},
+        number = {1},
+        pages = {014101},
+        year = {2020},
+        month = {Jan},
+        issn = {0021-9606},
+        publisher = {American Institute of Physics},
+        doi = {10.1063/1.5140669}
+}
 
 @article{Giner2019Oct,
         author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},

ocaml/qp_create_ezfio.ml

@@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
 
       { opt=Optional ; short='c'; long="charge";
         arg=With_arg "<int>";
-        doc="Total charge of the molecule. Default is 0."} ;
+        doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
 
       { opt=Optional ; short='d'; long="dummy";
         arg=With_arg "<float>";
@@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read.  O
   let charge =
     match Command_line.get "charge" with
     | None -> 0
-    | Some x -> int_of_string x
+    | Some x -> ( if x.[0] = 'm' then
+                    ~- (int_of_string (String.sub x 1 (String.length x - 1)))
+                  else                                                                                                                                                       
+                    int_of_string x )
   in
 
   let dummy =

src/cipsi/run_pt2_slave.irp.f

@@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
 
   double precision, intent(in)    :: energy(N_states_diag)
   integer,  intent(in)            :: thread, iproc
-  if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
   call run_pt2_slave_large(thread,iproc,energy)
-  else
+!  if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
-    call run_pt2_slave_small(thread,iproc,energy)
+!    call run_pt2_slave_large(thread,iproc,energy)
-  endif
+!  else
+!    call run_pt2_slave_small(thread,iproc,energy)
+!  endif
 end
 
 subroutine run_pt2_slave_small(thread,iproc,energy)

src/cipsi/selection.irp.f

@@ -114,9 +114,25 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
       print *, '# var weight ', real(variance_match_weight(:),4)
 
      case (6)
-      print *,  'Using CI coefficient weight in selection'
+      print *,  'Using CI coefficient-based selection' 
       selection_weight(1:N_states) = c0_weight(1:N_states)
 
+     case (7)
+      print *,  'Input weights multiplied by variance- and pt2-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+     case (8)
+      print *,  'Input weights multiplied by pt2-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+
+     case (9)
+      print *,  'Input weights multiplied by variance-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
     end select
      print *, '# Total weight ', real(selection_weight(:),4)
 
@@ -784,10 +800,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
         select case (weight_selection)
 
-          case(0:4)
-            ! Energy selection
-            w = w + e_pert * selection_weight(istate)
-
           case(5)
             ! Variance selection
             w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
@@ -795,6 +807,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
           case(6)
             w = w - coef * coef * selection_weight(istate)
 
+          case default
+            ! Energy selection
+            w = w + e_pert * selection_weight(istate)
+
         end select
       end do
 

src/determinants/EZFIO.cfg

@@ -42,7 +42,7 @@ default: 2
 
 [weight_selection]
 type: integer
-doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients              
+doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching
 interface: ezfio,provider,ocaml
 default: 2
 

src/determinants/determinants.irp.f

@@ -489,6 +489,25 @@ subroutine save_wavefunction
   endif
 end
 
+subroutine save_wavefunction_qmcpack
+  implicit none
+  use bitmasks
+  BEGIN_DOC
+  !  Save the wave function into the |EZFIO| file
+  END_DOC
+
+  ! Trick to avoid re-reading the wave function every time N_det changes
+  ! This Trick destroys determinants when saving for qmcpack
+  !read_wf = .False.
+
+  if (N_det < N_states) then
+    return
+  endif
+  if (mpi_master) then
+    call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+    endif
+end
+
 
 subroutine save_wavefunction_unsorted
   implicit none

src/zmq/utils.irp.f

@@ -241,12 +241,7 @@ IRP_ENDIF
     stop 'Unable to set ZMQ_LINGER on pull socket'
   endif
 
-!  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
+  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
-!  if (rc /= 0) then
-!    stop 'Unable to set ZMQ_RCVBUF on pull socket'
-!  endif
-
-  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,50,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_RCVHWM on pull socket'
   endif
@@ -326,11 +321,6 @@ IRP_ENDIF
     stop 'Unable to set ZMQ_SNDHWM on push socket'
   endif
 
-!  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
-!  if (rc /= 0) then
-!    stop 'Unable to set ZMQ_SNDBUF on push socket'
-!  endif
-
   rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_IMMEDIATE on push socket'