Merge branch 'master' of github.com:LCPQ/quantum_package

scripts/generate_h_apply.py

@@ -42,7 +42,7 @@ class H_apply(object):
         !$OMP  N_elec_in_key_hole_2,ia_ja_pairs,iproc)               &
         !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num,           &
         !$OMP  hole_1, particl_1, hole_2, particl_2,                 &
-        !$OMP  thresh,elec_alpha_num)"""
+        !$OMP  thresh,elec_alpha_num,i_generator)"""
     s["omp_end_parallel"] = "!$OMP END PARALLEL"
     s["omp_master"]       = "!$OMP MASTER"
     s["omp_end_master"]   = "!$OMP END MASTER"
@@ -121,10 +121,10 @@ class H_apply(object):
       sum_e_2_pert = sum_e_2_pert_in
       sum_norm_pert = sum_norm_pert_in
       sum_H_pert_diag = sum_H_pert_diag_in
-      PROVIDE CI_electronic_energy psi_ref_coef psi_ref
+      PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors
       """
       self.data["keys_work"] = """
-      call perturb_buffer_%s(keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
+      call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
        sum_norm_pert,sum_H_pert_diag,N_st,Nint)
       """%(pert,)
       self.data["finalization"] = """

src/CISD_selected/H_apply.irp.f

@@ -0,0 +1,32 @@
+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+from perturbation import perturbations
+
+for perturbation in perturbations:
+  s = H_apply("cisd_selection_"+perturbation,openmp=True)
+  s.set_selection_pt2(perturbation)
+  print s
+END_SHELL
+
+
+subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
+  implicit none
+  character*(64), intent(in) :: perturbation
+  integer, intent(in)            :: N_st
+  double precision, intent(inout):: pt2(N_st), norm_pert(N_st)
+  double precision,intent(inout) :: H_pert_diag
+
+BEGIN_SHELL [  /usr/bin/env python ]
+from perturbation import perturbations
+
+for perturbation in perturbations:
+  print """
+  if (perturbation == '%s') then
+    call H_apply_cisd_selection_%s(pt2, norm_pert, H_pert_diag,  N_st)
+  endif
+  """%(perturbation,perturbation)
+END_SHELL
+
+
+end

src/CISD_selected/Makefile

@@ -0,0 +1,8 @@
+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/CISD_selected/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation SingleRefMethod Utils Selectors_full

src/CISD_selected/README.rst

@@ -0,0 +1,35 @@
+====================
+CISD_selected Module
+====================
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
+* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
+* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
+* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
+* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
+* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
+* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
+* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
+* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
+* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
+* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
+* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
+

src/CISD_selected/cisd_selection.irp.f

@@ -6,15 +6,15 @@ program cisd
   double precision, allocatable  :: pt2(:), norm_pert(:)
   double precision               :: H_pert_diag, E_old
   integer                        :: N_st, iter
+  character*(64)                 :: perturbation
   N_st = N_states
   allocate (pt2(N_st), norm_pert(N_st))
   
   pt2 = 1.d0
-! davidson_criterion = 'wall_time'
+  perturbation = "epstein_nesbet"
-! davidson_threshold = 1.d0
   do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
     E_old = CI_energy(1)
-    call H_apply_cisd_selection(pt2, norm_pert, H_pert_diag,  N_st)
+    call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag,  N_st)
     call diagonalize_CI
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states

src/CISD_selected/tests/Makefile

@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+

src/Dets/H_apply_template.f

@@ -1,4 +1,4 @@
-subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parameters )
+subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator $parameters )
   use omp_lib
   use bitmasks
   implicit none
@@ -9,6 +9,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
   END_DOC
   integer,parameter              :: size_max = $size_max
   $declarations
+  integer          ,intent(in)   :: i_generator
   integer(bit_kind),intent(in)   :: key_in(N_int,2)
   integer(bit_kind),allocatable  :: keys_out(:,:,:)
   integer(bit_kind), intent(in)  :: hole_1(N_int,2), particl_1(N_int,2)
@@ -210,7 +211,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
   abort_here = abort_all
 end
 
-subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
+subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters )
   use omp_lib
   use bitmasks
   implicit none
@@ -221,6 +222,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
   END_DOC
   integer,parameter              :: size_max = $size_max
   $declarations
+  integer          ,intent(in)   :: i_generator
   integer(bit_kind),intent(in)   :: key_in(N_int,2)
   integer(bit_kind),allocatable  :: keys_out(:,:,:)
   integer(bit_kind), intent(in)  :: hole_1(N_int,2), particl_1(N_int,2)
@@ -328,19 +330,20 @@ subroutine $subroutine($params_main)
   $decls_main
   
   PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
-  integer                        :: imask
+  integer                        :: i_generator
   
-  do imask=1,N_det_generators
+  print *,  irp_here
-    call $subroutine_monoexc(psi_generators(1,1,imask),              &
+  do i_generator=1,N_det_generators
+    call $subroutine_monoexc(psi_generators(1,1,i_generator),        &
         generators_bitmask(1,1,s_hole ,i_bitmask_gen),               &
-        generators_bitmask(1,1,s_part ,i_bitmask_gen)                &
+        generators_bitmask(1,1,s_part ,i_bitmask_gen),               &
-        $params_post)
+        i_generator $params_post)
-    call $subroutine_diexc(psi_generators(1,1,imask),                &
+    call $subroutine_diexc(psi_generators(1,1,i_generator),          &
         generators_bitmask(1,1,d_hole1,i_bitmask_gen),               &
         generators_bitmask(1,1,d_part1,i_bitmask_gen),               &
         generators_bitmask(1,1,d_hole2,i_bitmask_gen),               &
-        generators_bitmask(1,1,d_part2,i_bitmask_gen)                &
+        generators_bitmask(1,1,d_part2,i_bitmask_gen),               &
-        $params_post)
+        i_generator $params_post)
     if (abort_here) then
       exit
     endif

src/Dets/connected_to_ref.irp.f

@@ -32,11 +32,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
       endif
       if (degree_x2 > 5) then
         cycle
-!     else
-!       call i_H_j(keys(1,1,i),key,Nint,hij_elec)
-!       if(dabs(hij_elec).lt.thresh)cycle
-!       connected_to_ref = i
-!       return
       endif
     enddo
     
@@ -69,11 +64,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
       endif
       if (degree_x2 > 5) then
         cycle
-!     else
-!       call i_H_j(keys(1,1,i),key,Nint,hij_elec)
-!       if(dabs(hij_elec).lt.thresh)cycle
-!       connected_to_ref = i
-!       return
       endif
     enddo
     
@@ -111,11 +101,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
       endif
       if (degree_x2 > 5) then
         cycle
-!     else
-!       call i_H_j(keys(1,1,i),key,Nint,hij_elec)
-!       if(dabs(hij_elec).lt.thresh)cycle
-!       connected_to_ref = i
-!       return
       endif
     enddo
     
@@ -155,11 +140,6 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
       endif
       if (degree_x2 > 5) then
         cycle
-!     else
-!       call i_H_j(keys(1,1,i),key,Nint,hij_elec)
-!       if(dabs(hij_elec).lt.thresh)cycle
-!       connected_to_ref = i
-!       return
       endif
     enddo
     

src/MP2/H_apply.irp.f

@@ -0,0 +1,10 @@
+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+from perturbation import perturbations
+
+s = H_apply("mp2",openmp=True)
+s.set_perturbation("Moller_plesset")
+print s
+END_SHELL
+

src/MP2/Makefile

@@ -0,0 +1,8 @@
+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/MP2/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Utils Selectors_full SingleRefMethod

src/MP2/README.rst

@@ -0,0 +1,34 @@
+==========
+MP2 Module
+==========
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
+* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
+* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
+* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
+* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
+* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
+* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
+* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
+* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
+* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
+* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
+

src/MP2/mp2.irp.f

@@ -0,0 +1,17 @@
+program cisd
+  implicit none
+  double precision, allocatable  :: pt2(:), norm_pert(:)
+  double precision               :: H_pert_diag, E_old
+  integer                        :: N_st, iter
+  PROVIDE Fock_matrix_diag_mo
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st))
+  E_old = HF_energy
+  call H_apply_mp2(pt2, norm_pert, H_pert_diag,  N_st)
+  print *,  'N_det    = ', N_det
+  print *,  'N_states = ', N_states
+  print *,  'MP2      = ', pt2
+  print *,  'E        = ', E_old
+  print *,  'E+MP2    = ', E_old+pt2
+  deallocate(pt2,norm_pert)
+end

src/MP2/tests/Makefile

@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+

src/Makefile

@@ -5,7 +5,7 @@ OBJ=
 
 include $(QPACKAGE_ROOT)/src/Makefile.common
 
-all:$(ALL)
+all: all_modules
 
 all_clean:
 	@for i in $(NEEDED_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done

src/NEEDED_MODULES

@@ -1 +1 @@
-AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod
+AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2

src/Perturbation/Moller_plesset.irp.f

@@ -25,13 +25,13 @@ subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
   integer                        :: h1,h2,p1,p2,s1,s2
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call get_excitation(det_pert,ref_bitmask,exc,degree,phase,Nint)
+  call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
   call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
   delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
-            Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2) 
+           (Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
   delta_e = 1.d0/delta_e
 
-  call i_H_psi(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array)
+  call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint)
   do i =1,n_st
     c_pert(i) = i_H_psi_array(i) *delta_e

src/Perturbation/NEEDED_MODULES

@@ -1 +1 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils SingleRefMethod
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils 

src/Perturbation/README.rst

@@ -182,36 +182,33 @@ Documentation
   NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
   .br
 
-`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation_test.irp.f#L1>`_
+`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L2>`_
-  Undocumented
-
-`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
   Fill the H_apply buffer with determiants for the selection
 
-`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L80>`_
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L120>`_
+  Undocumented
+
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L125>`_
+  On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
+
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L126>`_
+  On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
+
+`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L116>`_
+  Undocumented
+
+`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_
   Remove determinants with small contributions
 
-`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L67>`_
+`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
   Threshold to select determinants. Set by selection routines.
 
-`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
+`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_
   Threshold to select determinants. Set by selection routines.
 
-`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
+`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
   Threshold to select determinants. Set by selection routines.
 
-`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L11>`_
-  Undocumented
-
-`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L16>`_
-  On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
-
-`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L17>`_
-  On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
-
-`psi_ref_size <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/temporary_stuff.irp.f#L7>`_
-  Undocumented
-
 
 
 Needed Modules
@@ -232,5 +229,4 @@ Needed Modules
 * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
 * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
 * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
-* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
 

src/Perturbation/epstein_nesbet.irp.f

@@ -21,17 +21,17 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_s
   double precision               :: diag_H_mat_elem
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call i_H_psi(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array)
+  call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint)
-  if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then
   do i =1,n_st
+    if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then
         c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - H_pert_diag)
         e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
-    enddo
     else
-    c_pert = 0.d0
+      c_pert(i) = 0.d0
-    e_2_pert = 0.d0
+      e_2_pert(i) = 0.d0
     endif
+  enddo
   
 end
 
@@ -58,7 +58,7 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
   double precision               :: diag_H_mat_elem,delta_e
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call i_H_psi(det_pert,psi_ref,psi_ref_coef,Nint,N_det_ref,psi_ref_size,n_st,i_H_psi_array)
+  call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint)
   do i =1,n_st
     delta_e = H_pert_diag - CI_electronic_energy(i)
@@ -108,13 +108,13 @@ subroutine pt2_epstein_nesbet_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
   double precision               :: diag_H_mat_elem,accu_e_corr,hij
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
+  call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
   accu_e_corr = 0.d0
   do i = 1, idx_repeat(0)
-   call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
+   call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
-   accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
+   accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
   enddo
-  accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
+  accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
   do i =1,n_st
     e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
@@ -162,13 +162,13 @@ subroutine pt2_epstein_nesbet_2x2_SC2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,
   double precision               :: diag_H_mat_elem,accu_e_corr,hij,delta_e
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
+  call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
   accu_e_corr = 0.d0
   do i = 1, idx_repeat(0)
-   call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
+   call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
-   accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
+   accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
   enddo
-  accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
+  accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
   do i =1,n_st
     delta_e = H_pert_diag - CI_electronic_energy(i)
@@ -222,17 +222,17 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
   double precision               :: diag_H_mat_elem,accu_e_corr,hij,h0j
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
-  call i_H_psi_SC2(det_pert,psi_ref,psi_ref_coef,Nint,ndet,psi_ref_size,n_st,i_H_psi_array,idx_repeat)
+  call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,n_st,i_H_psi_array,idx_repeat)
   accu_e_corr = 0.d0
   call i_H_j(ref_bitmask,det_pert,Nint,h0j)
   do i = 1, idx_repeat(0)
-   call i_H_j(psi_ref(1,1,idx_repeat(i)),det_pert,Nint,hij)
+   call i_H_j(psi_selectors(1,1,idx_repeat(i)),det_pert,Nint,hij)
-   accu_e_corr = accu_e_corr + hij * psi_ref_coef(idx_repeat(i),1)
+   accu_e_corr = accu_e_corr + hij * psi_selectors_coef(idx_repeat(i),1)
   enddo
-  accu_e_corr = accu_e_corr / psi_ref_coef(1,1)
+  accu_e_corr = accu_e_corr / psi_selectors_coef(1,1)
   H_pert_diag = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
 
-  c_pert(1) = 1.d0/psi_ref_coef(1,1) * i_H_psi_array(1) / (CI_electronic_energy(i) - H_pert_diag)
+  c_pert(1) = 1.d0/psi_selectors_coef(1,1) * i_H_psi_array(1) / (CI_electronic_energy(i) - H_pert_diag)
   e_2_pert(1) = c_pert(i) * h0j
   do i =2,n_st
     if (dabs(CI_electronic_energy(i) - H_pert_diag) > 1.d-6) then

src/Perturbation/h_apply.py

@@ -1,16 +0,0 @@
-#!/usr/bin/env python
-
-from generate_h_apply import *
-
-s = H_apply("cisd_pt2",openmp=True)
-#s.set_perturbation("epstein_nesbet_2x2")
-s.set_perturbation("epstein_nesbet")
-#s["keys_work"]  += """
-#call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)
-#""" 
-print s
-
-
-s = H_apply("cisd_selection",openmp=True)
-s.set_selection_pt2("epstein_nesbet_2x2")
-print s

src/Perturbation/perturbation_template.f

@@ -2,14 +2,14 @@ BEGIN_SHELL [ /usr/bin/env python ]
 import perturbation
 END_SHELL
 
-subroutine perturb_buffer_$PERT(buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
+subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
   implicit none
   BEGIN_DOC
   !  Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
   ! routine.
   END_DOC
   
-  integer, intent(in)            :: Nint, N_st, buffer_size
+  integer, intent(in)            :: Nint, N_st, buffer_size, i_generator
   integer(bit_kind), intent(in)  :: buffer(Nint,2,buffer_size)
   double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
   double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
@@ -24,14 +24,14 @@ subroutine perturb_buffer_$PERT(buffer,buffer_size,e_2_pert_buffer,coef_pert_buf
   ASSERT (N_st > 0)
   do i = 1,buffer_size
 
-    c_ref = connected_to_ref(buffer(1,1,i),psi_det,Nint,N_det_generators,N_det_reference,h_apply_threshold)
+    c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det,h_apply_threshold)
 
     if (c_ref /= 0) then
       cycle
     endif
     
     call pt2_$PERT(buffer(1,1,i),         &
-        c_pert,e_2_pert,H_pert_diag,Nint,n_det_ref,n_st)
+        c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
 
     do k = 1,N_st
       e_2_pert_buffer(k,i) = e_2_pert(k)

src/Perturbation/perturbation_test.irp.f

@@ -1,16 +0,0 @@
-program cisd
-  implicit none
-  integer :: i,k
-  double precision, allocatable  :: eigvalues(:),eigvectors(:,:)
-  double precision, allocatable :: pt2(:), norm_pert(:)
-  double precision :: H_pert_diag
-  integer :: N_st
-  N_st = N_states
-  allocate (pt2(N_st), norm_pert(N_st))
-
-  call H_apply_cisd_pt2(pt2, norm_pert, H_pert_diag,  N_st)
-  print *,  'N_det    = ', N_det
-  print *,  'pt2      = ', pt2(1)
-  print *,  'E        = ', CI_energy(1)+pt2(1)
-  return
-end

src/Perturbation/selection.irp.f

@@ -110,3 +110,7 @@ subroutine remove_small_contributions
     call write_int(output_dets,N_removed, 'Removed determinants')
   endif
 end
+
+
+
+

src/Perturbation/temporary_stuff.irp.f

@@ -1,37 +0,0 @@
-use bitmasks
-BEGIN_SHELL [ /bin/bash ]
-./h_apply.py
-END_SHELL
-
-
-BEGIN_PROVIDER [ integer, psi_ref_size ]
- implicit none
- psi_ref_size = psi_det_size
-END_PROVIDER
-BEGIN_PROVIDER [ integer, N_det_ref]
- implicit none
-  N_det_ref = N_det
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_ref_size) ]
-&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_ref_size,N_states) ]
-  implicit none
-  BEGIN_DOC
-  ! On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
-  END_DOC
-  integer                        :: i,k
-  
-  do i=1,N_det_ref
-    do k=1,N_int
-      psi_ref(k,1,i) = psi_det(k,1,i)
-      psi_ref(k,2,i) = psi_det(k,2,i)
-    enddo
-  enddo
-  do k=1,N_states
-    do i=1,N_det_ref
-      psi_ref_coef(i,k) = psi_coef(i,k)
-    enddo
-  enddo
-END_PROVIDER
-
-

src/Selectors_full/Makefile

@@ -0,0 +1,8 @@
+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/Selectors_full/NEEDED_MODULES

@@ -0,0 +1 @@
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils

src/Selectors_full/README.rst

@@ -0,0 +1,4 @@
+=====================
+Selectors_full Module
+=====================
+

src/Selectors_full/selectors.irp.f

@@ -0,0 +1,32 @@
+use bitmasks
+
+BEGIN_PROVIDER [ integer, psi_selectors_size ]
+ implicit none
+ psi_selectors_size = psi_det_size
+END_PROVIDER
+BEGIN_PROVIDER [ integer, N_det_selectors]
+ implicit none
+  N_det_selectors = N_det
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
+&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
+  END_DOC
+  integer                        :: i,k
+
+  do i=1,N_det_selectors
+    do k=1,N_int
+      psi_selectors(k,1,i) = psi_det(k,1,i)
+      psi_selectors(k,2,i) = psi_det(k,2,i)
+    enddo
+  enddo
+  do k=1,N_states
+    do i=1,N_det_selectors
+      psi_selectors_coef(i,k) = psi_coef(i,k)
+    enddo
+  enddo
+END_PROVIDER
+

src/Selectors_full/tests/Makefile

@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+

src/SingleRefMethod/generators.irp.f

@@ -9,20 +9,35 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  N_det_generators = 1
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,1) ]
+BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
  implicit none
  BEGIN_DOC
  ! For Single reference wave functions, the generator is the
  ! Hartree-Fock determinant
  END_DOC
  psi_generators = 0_bit_kind
- integer :: i
+ integer :: i,j,k
+ integer :: degree
 
  do i=1,N_int
    psi_generators(i,1,1) = HF_bitmask(i,1)
    psi_generators(i,2,1) = HF_bitmask(i,2)
  enddo
 
+ do j=1,N_det
+   call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
+   if (degree == 0) then
+     k = j
+   endif
+ end do
+
+ do j=2,k
+   psi_generators(:,:,j) = psi_det(:,:,j-1)
+ enddo
+ do j=k+1,N_det
+   psi_generators(:,:,j) = psi_det(:,:,j)
+ enddo
+
 END_PROVIDER