Migrate ML utilities from schuyann/koopmans

.github/workflows/make.yml

@@ -17,7 +17,7 @@ jobs:
               git config --global user.name "koopmans-kcp-tester"
               git config --global user.email ${{ secrets.TESTER_EMAIL }}
          - name: Checkout
-           uses: actions/checkout@v2
+           uses: actions/checkout@v3
          - name: Install dependencies
            run: |
               sudo apt-get update

.gitignore

@@ -1,5 +1,4 @@
-CPV/cpver.h
-Modules/cpver.h
+Modules/version.h
 include/iotk_config.h
 include/configure.h
 include/c_defs.h
@@ -14,3 +13,4 @@ make.sys
 *.mod
 *.a
 bin/
+.vscode

CPV/Makefile

@@ -55,6 +55,9 @@ main.o \
 mainvar.o \
 main_loops.o \
 cplib_meta.o \
+metadyn_base.o \
+metadyn_io.o \
+metadyn_vars.o \
 metaxc.o \
 modules.o \
 move_electrons.o \
@@ -66,6 +69,7 @@ ortho_base.o \
 ortho.o \
 ortho_check.o \
 para.o \
+path_base.o \
 path_routines.o \
 phasefactor.o \
 polarization.o \
@@ -84,14 +88,13 @@ restart_sub.o \
 runcp.o \
 spharmonic.o \
 spline.o \
-stop_run.o \
 stress.o \
+stop_run.o \
 symm_wannier.o \
 turbo.o \
 util.o \
 vanderwaals.o \
 vol_clu.o \
-cp_version.o \
 wannier_base.o \
 wannier.o \
 waveinit.o \
@@ -109,6 +112,7 @@ makov_payne.o \
 pc3nc_fixed.o \
 empty_koopmans_pp.o \
 perturbing_pot.o \
+print_real_space_orbital_density.o
 
 # dgradcorr.o 
 # setup_gga.o
@@ -153,11 +157,7 @@ MODULES = \
 ../Modules/mp.o \
 ../Modules/mp_base.o \
 ../Modules/metagga.o \
-../Modules/metadyn_base.o \
-../Modules/metadyn_io.o \
-../Modules/metadyn_vars.o \
 ../Modules/parallel_types.o \
-../Modules/path_base.o \
 ../Modules/path_formats.o \
 ../Modules/path_variables.o \
 ../Modules/path_opt_routines.o \
@@ -231,12 +231,6 @@ libcp.a : $(FOBJS) $(WAN90) $(LOBJS)
 	 $(AR) $(ARFLAGS) $@ $?
 	 $(RANLIB) $@
 
-cp_version.o : cpver.h
-
-cpver.h :
-	echo "CHARACTER(LEN=70), PARAMETER :: version_date = '"`date`"'" \
-		> cpver.h
-
 PPOBJS = \
 ../Modules/xml_io_base.o \
 ../Modules/mp.o \

CPV/cg_empty_sub.f90

@@ -64,7 +64,8 @@ subroutine runcg_uspp_emp(c0_emp, cm_emp, bec_emp, f_emp, fsic_emp, n_empx, &
    use uspp_param, only: nhm
    use descriptors, only: descla_siz_
    use input_parameters, only: odd_nkscalfact_empty, wo_odd_in_empty_run, odd_nkscalfact, &
-                               do_outerloop_empty, reortho
+                               do_outerloop_empty, reortho, print_real_space_density 
+   use print_real_space_orbital_density,       only: print_orbr 
    !
    implicit none
    !
@@ -1109,6 +1110,11 @@ subroutine runcg_uspp_emp(c0_emp, cm_emp, bec_emp, f_emp, fsic_emp, n_empx, &
    WRITE (stdout, '(/,3X,"writing empty state KC  Hamiltonian file: ",A)') TRIM(fname)
    CALL write_ham_emp_xml(nspin, nudx_emp, lambda_emp, desc_emp, fname)
    !
+   if (print_real_space_density) then
+      call print_orbr(bec, n_emps, ispin_emp, lgam, .True., c0_emp) 
+   end if 
+
+
    call do_deallocation()
    !
    return

CPV/cg_sub.f90

@@ -72,7 +72,9 @@ subroutine runcg_uspp(nfi, tfirst, tlast, eigr, bec, irb, eigrb, &
                             printout_base_close
    use control_flags, only: iprint_manifold_overlap, iprint_spreads
    use input_parameters, only: fixed_state, fixed_band, odd_nkscalfact, do_outerloop, &
-                               finite_field_introduced, finite_field_for_empty_state
+                               finite_field_introduced, finite_field_for_empty_state, &
+                               print_real_space_density 
+   use print_real_space_orbital_density, only: print_orbr
    !
    implicit none
    !
@@ -1439,6 +1441,10 @@ subroutine runcg_uspp(nfi, tfirst, tlast, eigr, bec, irb, eigrb, &
       call bforceion(fion, tfor .or. tprnfor, ipolp, qmat, bec, becdr, gqq, evalue)
    end if
    !
+   if (print_real_space_density) then
+      call print_orbr(bec, nbsp, ispin, lgam, .False., c0) 
+   end if
+   !
    call do_deallocation()
    !
    return

CPV/environment.f90

@@ -35,7 +35,7 @@ SUBROUTINE environment_start( )
           USE io_global, ONLY: stdout, meta_ionode
           USE mp_global, ONLY: mpime, nproc, me_image, &
                my_image_id, root_image
-          USE cp_version
+          USE global_version
 
           LOGICAL           :: texst
           INTEGER           :: nchar

CPV/io_pot_sic_xml.f90

@@ -33,7 +33,7 @@ MODULE io_pot_sic_xml
   CONTAINS
 
     !------------------------------------------------------------------------
-    SUBROUTINE write_pot_sic_only( pot, extension )
+    SUBROUTINE write_pot_sic_only( pot, extension, field_specifier)
       !------------------------------------------------------------------------
       !
       ! ... this routine writes the charge-density in xml format into the
@@ -49,6 +49,7 @@ SUBROUTINE write_pot_sic_only( pot, extension )
       IMPLICIT NONE
       !
       REAL(DP),         INTENT(IN)           :: pot(dfftp%nnr)
+      CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: field_specifier
       CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: extension
       !
       CHARACTER(LEN=256)    :: dirname, file_base
@@ -65,7 +66,11 @@ SUBROUTINE write_pot_sic_only( pot, extension )
       !
       IF ( PRESENT( extension ) ) ext = '.' // TRIM( extension )
       !
+      IF ( PRESENT( extension ) ) THEN 
+        file_base = TRIM( dirname ) // '/' // TRIM(field_specifier) // TRIM( ext )
+      ELSE 
       file_base = TRIM( dirname ) // '/sic_potential' // TRIM( ext )
+      END IF
       !
       ! 
       CALL write_pot_xml( file_base, pot(:), dfftp%nr1, dfftp%nr2, &