Removing global variables EPS_EX

create_targz.sh

@@ -1,4 +1,4 @@
 #/bin/sh
 filname="ffr-LFDFT-0.2.0.tar.gz"
 rm -v ../$filname
-tar cvzf ../$filname src/ works/ HGH/ platform/ tests/
+tar cvzf ../$filname src/ works/ pseudopotentials/ platform/ tests/

src/alloc_hamiltonian.f90

@@ -13,7 +13,6 @@ SUBROUTINE alloc_hamiltonian()
   USE m_PsPot, ONLY : NbetaNL
   USE m_atoms, ONLY : Natoms
   USE m_states, ONLY : Nstates
-  USE m_xc, ONLY : EPS_XC
   IMPLICIT NONE
 
   ALLOCATE( V_ps_loc( Npoints ) )
@@ -31,7 +30,5 @@ SUBROUTINE alloc_hamiltonian()
 
   Rhoe(:) = 0.d0
 
-  ALLOCATE( EPS_XC(Npoints) )
-
 END SUBROUTINE
 

src/calc_Exc.f90

@@ -5,10 +5,10 @@ SUBROUTINE calc_Exc()
   USE m_xc
   USE xc_f90_types_m
   USE xc_f90_lib_m
-  USE m_options, ONLY : USE_ARIAS_VWN
   IMPLICIT NONE 
   REAL(8), ALLOCATABLE :: gRhoe(:,:), gRhoe2(:)
   REAL(8), ALLOCATABLE :: eps_x(:), eps_c(:)
+  REAL(8), ALLOCATABLE :: EPS_XC(:)
   TYPE(xc_f90_pointer_t) :: xc_func
   TYPE(xc_f90_pointer_t) :: xc_info
   INTEGER :: ip
@@ -17,6 +17,7 @@ SUBROUTINE calc_Exc()
   IF( XC_NAME == 'VWN' ) THEN 
 
     IF( USE_ARIAS_VWN ) THEN 
+      ALLOCATE( EPS_XC(Npoints) )
       CALL excVWN( Npoints, Rhoe, EPS_XC )
     ELSE
 
@@ -39,7 +40,11 @@ SUBROUTINE calc_Exc()
     EPS_XC(:) = eps_x(:) + eps_c(:)
     ENDIF ! USE_ARIAS_VWN
 
-    E_xc = sum( Rhoe(:) * EPS_XC(:) )*dVol
+    E_xc = sum( Rhoe(:) * (eps_x(:) + eps_c(:)) )*dVol
+
+    IF( USE_ARIAS_VWN ) THEN 
+      DEALLOCATE( EPS_XC )
+    ENDIF 
 
   ELSEIF( XC_NAME == 'PBE' ) THEN 
     !

src/calc_Exc_Vxc.f90

@@ -4,7 +4,6 @@ SUBROUTINE calc_Exc_Vxc()
   USE m_xc
   USE xc_f90_types_m
   USE xc_f90_lib_m
-  USE m_options, ONLY : USE_ARIAS_VWN
   IMPLICIT NONE 
   REAL(8), ALLOCATABLE :: gRhoe(:,:), gRhoe2(:)
   REAL(8), ALLOCATABLE :: eps_x(:), eps_c(:)
@@ -13,18 +12,20 @@ SUBROUTINE calc_Exc_Vxc()
   TYPE(xc_f90_pointer_t) :: xc_func
   TYPE(xc_f90_pointer_t) :: xc_info
   INTEGER :: ip
-  REAL(8), ALLOCATABLE :: d_EPS_XC_RHO(:)
+  REAL(8), ALLOCATABLE :: d_EPS_XC_RHO(:), EPS_XC(:)
 
   ! these calls should only be done for LDA
   IF( XC_NAME == 'VWN' ) THEN 
 
     IF( USE_ARIAS_VWN ) THEN 
       ALLOCATE( d_EPS_XC_RHO(Npoints) )
+      ALLOCATE( EPS_XC(Npoints) )
       CALL excVWN( Npoints, Rhoe, EPS_XC )
       CALL excpVWN( Npoints, Rhoe, d_EPS_XC_RHO )
       ! calculate potential
       V_xc(:) = EPS_XC(:) + d_EPS_XC_RHO(:)*Rhoe(:)
       DEALLOCATE( d_EPS_XC_RHO )
+      DEALLOCATE( EPS_XC )
     ELSE 
 
     ALLOCATE( eps_x(Npoints), eps_c(Npoints) )
@@ -47,10 +48,8 @@ SUBROUTINE calc_Exc_Vxc()
     CALL xc_f90_lda_exc_vxc(xc_func, Npoints, Rhoe(1), eps_c(1), vrho_c(1))
     CALL xc_f90_func_end(xc_func)
 
-    EPS_XC(1:Npoints) = eps_x(1:Npoints) + eps_c(1:Npoints)
-
     ! calculate potential
-    V_xc(:) = EPS_XC(:) + vrho_x(:) + vrho_c(:)
+    V_xc(:) = eps_x(:) + eps_c(:) + vrho_x(:) + vrho_c(:)
     !
     DEALLOCATE( eps_x, eps_c )
     DEALLOCATE( vrho_x, vrho_c )

src/dealloc_hamiltonian.f90

@@ -1,6 +1,5 @@
 SUBROUTINE dealloc_hamiltonian()
   USE m_hamiltonian
-  USE m_xc
   IMPLICIT NONE 
 
   IF( allocated(Rhoe) ) DEALLOCATE( Rhoe )
@@ -10,6 +9,4 @@ SUBROUTINE dealloc_hamiltonian()
 
   IF( allocated(betaNL_psi) ) DEALLOCATE(betaNL_psi)
 
-  IF( allocated(EPS_XC) ) DEALLOCATE( EPS_XC )
-
 END SUBROUTINE 

src/init_V_ps_loc_gaussian_G.f90

@@ -17,7 +17,7 @@ SUBROUTINE init_V_ps_loc_gaussian_G( Nparams, A, alpha )
   REAL(8) :: alpha(Nparams)
   !
   INTEGER :: ip, isp, Nx, Ny, Nz
-  REAL(8) :: Gm, Omega
+  REAL(8) :: Omega
   COMPLEX(8), ALLOCATABLE :: ctmp(:)
 
   IF( Nspecies /= Nparams ) THEN 
@@ -48,7 +48,6 @@ SUBROUTINE init_V_ps_loc_gaussian_G( Nparams, A, alpha )
     WRITE(*,*)
     ctmp(:) = cmplx(0.d0,0.d0,kind=8)
     DO ip = 1,Npoints
-      Gm = sqrt(G2(ip))
       ctmp(ip) = -A(isp)*(PI/alpha(isp))**1.5d0 * exp(-0.25d0*G2(ip)/alpha(isp)) &
                  * strf(ip,isp) / Omega
     ENDDO

src/m_options.f90

@@ -2,8 +2,6 @@ MODULE m_options
 
   IMPLICIT NONE 
 
-  LOGICAL :: USE_ARIAS_VWN = .TRUE.  ! only for debugging
-
   LOGICAL :: T_PRINT_INTEG_RHO = .FALSE.
 
   INTEGER :: I_POISSON_SOLVE = 1

src/m_xc.f90

@@ -4,7 +4,7 @@ MODULE m_xc
   CHARACTER(10) :: XC_NAME = 'VWN'
                              ! 'PBE'
 
-  REAL(8), ALLOCATABLE :: EPS_XC(:)
+  LOGICAL :: USE_ARIAS_VWN = .TRUE.  ! only for debugging
 
 END MODULE 
 

src/make.inc

@@ -1,23 +1,16 @@
-EXE_MAIN = ffr_LFDFT_ifort.x
+EXE_MAIN = ffr_LFDFT_g95.x
 MAKE = make
-AR = ar
-F77 = ifort
-F77_OPTS = -O3
+AR   = ar
 
-F90 = ifort
-F90_OPTS = -fpp -xHost -O2 -fpp -warn -nogen-interfaces
-F90_OPTS_NOWARN = -fpp -xHost -O2 -fpp
+F90  = g95
+F90_OPTS = -Wall -ftrace=full -O3 -fno-second-underscore -cpp -g
+F90_OPTS_NOWARN = -ftrace=full -O3 -fno-second-underscore -cpp -g
 
-CC_OPTS = -std=c99
+F77  = g95
+F77_OPTS = -O3 -fno-second-underscore -cpp
 
-#F90_OPTS = -fpp -O3 # -check uninit -xHost
-# -CB for check bound of arrays
-#F90_OPTS = -CB -warn -nogen-interfaces
-#F90_OPTS = -O3 -funroll-all-loops -vector
-#LIB_FFTW3 = /home/efefer/mysoftwares/lib/libfftw3.a
-
-LIB_FFTW3 = -lfftw3
-LIB_LINALG = -L$(MKLROOT)/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_lp64
+LIB_LINALG = -lblas -llapack
+LIB_FFTW3  = -lfftw3
 LIB_XC = -L/home/efefer/mysoftwares/libxc-3.0.0/lib -lxcf90 -lxc
 LIBS = $(LIB_LINALG) $(LIB_FFTW3) $(LIB_XC)
 

src/update_potentials.f90

@@ -7,9 +7,8 @@
 SUBROUTINE update_potentials()
 
   USE m_options, ONLY : I_POISSON_SOLVE
-  USE m_LF3d, ONLY : Npoints => LF3d_Npoints, &
-                     LF3d_TYPE, LF3d_PERIODIC
-  USE m_hamiltonian, ONLY : Rhoe, V_Hartree, V_xc
+  USE m_LF3d, ONLY : LF3d_TYPE, LF3d_PERIODIC
+  USE m_hamiltonian, ONLY : Rhoe, V_Hartree
 
   IMPLICIT NONE 
 

works/Al_dimer/INPUT

@@ -1,5 +1,5 @@
 &CONTROL
-  pseudo_dir = '../../HGH'
+  pseudo_dir = '../../pseudopotentials/pade_gth/'
   etot_conv_thr = 1.0d-6
 /
 
@@ -24,7 +24,7 @@
 /
 
 ATOMIC_SPECIES
-Al    1.0  Al.hgh
+Al    1.0  Al-q3.gth
 
 ATOMIC_POSITIONS angstrom
 Al   0.0  0.0  0.0