- many small changes ( comments and standartd output layout )

- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )

carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0

CPV/Makefile

@@ -1,4 +1,6 @@
 
+CODEDIR=CPV
+
 include	../make.sys
 
 

CPV/input.f90

@@ -32,10 +32,9 @@
       use parms, only: nr1s,nr2s,nr3s 
       use pres_mod, only: agg, sgg, e0gg
       use psfiles, only: psfile
-#ifdef __PARA
+      use io_global, only: ionode
-      use para_mod, only: me
+      use mp, only: mp_bcast
-      use mp
+
-#endif
       !
       implicit none
       !
@@ -315,9 +314,7 @@
       modenum = 0
       xqq = 0.d0
 
-#ifdef __PARA
+      if ( ionode )  then
-      if (me == 1)  then
-#endif
 
      ios = 0
      READ (unit, control, iostat = ios ) 
@@ -362,7 +359,6 @@
         if (ios /= 0) call error ('reading','namelist &cell',5)
      end if
 
-#ifdef __PARA
      end if
 !
 ! ...   CONTROL Variables Broadcast
@@ -512,7 +508,6 @@
       CALL mp_bcast( modenum, ionode_id )
       CALL mp_bcast( xqq, ionode_id )
       !
-#endif
 
 ! translate from input to internals of CP, various checks
 
@@ -643,7 +638,6 @@
       CASE DEFAULT
          CALL error(' iosys ',' unknown electron_dynamics '//&
               trim(electron_dynamics),1)
-
       END SELECT
 
       ! Ion velocities
@@ -653,6 +647,8 @@
          tcap = .false.
       CASE ('random')
          tcap = .true.
+      CASE ('zero')
+         print '("Warning: ion_velocities = zero not yet implemented")'
       CASE DEFAULT
          CALL error(' iosys ',' unknown ion_velocities '//trim(ion_velocities),1)
       END SELECT
@@ -685,6 +681,8 @@
       SELECT CASE ( cell_velocities ) 
       CASE ('default')
          continue
+      CASE ('zero')
+         print '("Warning: cell_velocities = zero not yet implemented")'
       CASE DEFAULT
          CALL error(' iosys ',' unknown cell_velocities '//trim(cell_velocities),1)
       END SELECT

CPV/restart.f90

@@ -92,6 +92,7 @@ CONTAINS
       INTEGER, ALLOCATABLE :: ityp(:)
       INTEGER :: isk, tetra(4)
       REAL(dbl) :: zmesh_, xmin_, dx_
+      REAL(dbl) :: ainv(3,3), deth
 
 !
 ! Only the first node writes
@@ -302,7 +303,8 @@ CONTAINS
       twm = .TRUE.
       twrite = .TRUE.
         
-      wfc_scal_cp90 = 1.0d0
+      call matinv(h,ainv,deth)
+      wfc_scal_cp90 = 1.0d0 / SQRT(ABS(deth))
       DO j = 1, nspin
         DO i = 1, nk
           nb_g = nx

Modules/Makefile

@@ -1,7 +1,8 @@
 #
 # Makefile for Modules
 #
-MODULES= kind.o \
+MODULES= constants.o \
+kind.o \
 parallel_include.o \
 shmem_include.o \
 parameters.o \

Modules/constants.f90

@@ -0,0 +1,84 @@
+!
+! Copyright (C) 2002 FPMD group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+
+      MODULE constants
+
+        USE kinds
+  !
+  !    The constants needed everywhere
+  !
+        IMPLICIT NONE
+        SAVE
+
+        REAL(dbl) :: ALAT
+        REAL(dbl) :: PI, tpi, FPI, TPIBA, TPIBA2
+        REAL(dbl) :: SQRTPI, SQRTPM1, sqrt2 
+
+! ...   Physical constants
+        REAL(dbl), PARAMETER :: K_BOLTZMAN_SI    = 1.38066D-23   ! J K^-1 
+        REAL(dbl), PARAMETER :: K_BOLTZMAN_AU    = 3.1667D-6   ! Hartree K^-1 
+        REAL(dbl), PARAMETER :: K_BOLTZMAN_M1_AU = 315795.26D0  ! Hartree^-1 K 
+        REAL(dbl), PARAMETER :: FACTEM           = 315795.26D0  ! Hartree^-1 K 
+
+! ...   Physical constants defining the Atomic Units System
+        REAL(dbl), PARAMETER :: BOHR_RADIUS_SI   = 0.529177D-10 ! m
+        REAL(dbl), PARAMETER :: BOHR_RADIUS_CM   = 0.529177D-8  ! cm
+        REAL(dbl), PARAMETER :: BOHR_RADIUS_ANGS = 0.529177D0   ! angstrom
+        REAL(dbl), PARAMETER :: ELECTRONMASS_SI  = 9.10953D-31  ! Kg
+        REAL(dbl), PARAMETER :: ELECTRONMASS_UMA = 5.4858D-4    ! uma
+
+! ...   Units conversion factors
+        REAL(dbl), PARAMETER :: ELECTRONVOLT_SI  = 1.6021892D-19  ! J  
+        REAL(dbl), PARAMETER :: UMA_SI           = 1.66057D-27  ! Kg
+        REAL(dbl), PARAMETER :: ANGSTROM_AU      = 1.889727D0   ! au
+        REAL(dbl), PARAMETER :: AU_TO_OHMCMM1    = 46000.0D0    ! (ohm cm)^-1
+        REAL(dbl), PARAMETER :: AU_KB            = 294210.0D0   ! Kbar
+        REAL(dbl), PARAMETER :: KB_AU            = 1.0D0/294210.0D0  ! au
+        REAL(dbl), PARAMETER :: AU               = 27.212D0    ! eV
+        REAL(dbl), PARAMETER :: RY               = 13.606D0    ! eV
+        REAL(dbl), PARAMETER :: SCMASS           = 1822.89D0   ! uma to au
+        REAL(dbl), PARAMETER :: UMA_AU           = 1822.89D0   ! au
+        REAL(dbl), PARAMETER :: AU_TERAHERTZ     = 2.418D-5    ! THz
+        REAL(dbl), PARAMETER :: TERAHERTZ        = 2.418D-5    ! from au to THz
+        REAL(dbl), PARAMETER :: AU_SEC           = 2.4189D-17  ! sec
+       
+
+        PARAMETER( pi        = 3.14159265358979323846_dbl )
+        PARAMETER( tpi       = 2.0_dbl * 3.14159265358979323846_dbl )
+        PARAMETER( fpi       = 4.0_dbl * 3.14159265358979323846_dbl )
+        PARAMETER( sqrtpi    = 1.77245385090551602729_dbl )
+        PARAMETER( sqrtpm1   = 1.0_dbl / sqrtpi )
+        PARAMETER( sqrt2     = 1.41421356237309504880 )
+
+
+        REAL(dbl), PARAMETER :: rhothr = 1.0e-5_dbl ! tolerance
+        REAL(dbl), PARAMETER :: gsmall = 1.0d-12
+
+        REAL(dbl), parameter :: e2 = 2.d0      ! the square of the electron charge
+        REAL(dbl), parameter :: degspin = 2.d0 ! the number of spins per level
+        REAL(dbl), parameter :: rytoev=13.6058d0      ! conversion from Ry to eV
+        !  mass conversion: a.m.u to a.u. (Ry)
+        REAL(dbl), parameter :: amconv= 1.66042d-24/9.1095d-28*0.5d0 
+        !  pressure conversion from Ry/(a.u)^3 to K
+        REAL(dbl), parameter :: uakbar= 147105.d0
+
+
+      CONTAINS
+
+        SUBROUTINE constants_setup(CELLDM)
+           REAL(dbl), INTENT(IN) :: celldm
+           If(celldm.le.0.0d0) THEN
+             CALL error(' constants_setup ', ' zero or negative CELLDM ',0)
+           END IF
+           alat   = celldm
+           tpiba  = tpi / celldm       ! scaling constant: 2*pi/alat
+           tpiba2 = tpiba ** 2
+           RETURN
+        END SUBROUTINE constants_setup
+
+      END MODULE constants

PW/pwcom.f90

@@ -11,22 +11,6 @@
 !    statically  allocated variables are dimensioned in commons
 !    dynamically allocated variables are dimensioned in type declaration
 !
-module constants
-  use parameters
-  !
-  !    The constants needed everywhere 
-  !
-  real(kind=DP), parameter :: &
-       e2 =2.d0,              &! the square of the electron charge 
-       degspin=2.d0,          &! the number of spins per level     
-       rytoev=13.6058d0,      &! conversion from Ry to eV         
-       amconv= 1.66042d-24/9.1095d-28*0.5d0, &! mass conversion: a.m.u to a.u. (Ry)  
-       uakbar= 147105.d0,     &! pressure conversion from Ry/(a.u)^3 to K
-       pi=3.14159265358979d0, &! pi                 
-       tpi=2.d0*pi,           &! 2 times pi         
-       fpi=4.d0*pi             ! 4 times pi
-
-end module constants
 !
 module brilz
   use parameters  
@@ -602,7 +586,7 @@ module ldaU
 end module ldaU
 
 module pwcom
-  use constants
+  use constants, only: e2, degspin, rytoev, amconv, uakbar, pi, tpi, fpi
   use brilz
   use basis
   use dynam

flib/error.f90

@@ -65,7 +65,7 @@
           WRITE (15,100) mpime, a, b, n
           CLOSE(UNIT=15)
         ELSE IF ( n < 0 ) THEN
-          WRITE (6,200) mpime, a, b, n
+          IF( mpime == 0 ) WRITE (6,200) a, b
         END IF
 #if defined __MPI
         CALL mpi_barrier(mpi_comm_world,ierr)
@@ -91,11 +91,7 @@
               /,' *** error code : ',I5, &
               /,' *** aborting ***', /)
 
-200   FORMAT (/,' *** from PE      : ',I5, &
+200   FORMAT (/,' * warning (', A, ') : ', A, /)
-              /,' *** in routine   : ',A, &
-              /,' *** warning msg. : ',A, &
-              /,' *** warning code : ',I5, &
-              /,' *** continuing ***', /)
 
       IF( n > 0 ) THEN
         STOP 'CRASH'

install/Make.cpv.ibmsp

@@ -1,5 +1,5 @@
 ######################################################################
-# IBM SP2, SP3 and SP4
+# IBM SP systems
 #
 # Architecture
   ARCH=ibmsp
@@ -9,9 +9,12 @@
 # --- Change Variables according to your system --- #
 
 # ** Preprocessor Macro **
+# Add -D__LIBMASS to use IBM mass
+# Add -D__FFTDRW  to use fftw
   CPMACRO=-D__AIX,-D__MPI,-D__PARA,-D__LIBMASS,-D__ESSL,-DSWAP=dswap,-DAXPY=daxpy,-DSCAL=dscal,-DCOPY=dcopy,-DGEMM=dgemm
 #
-# Uncomment to Use IBM mass
+# ** Uncomment to Use IBM mass **
+# Substitute -lmassvp4 with -lmassvp3 or -lmassvp2 depending on your arch
   MASS= -L /cineca/lib/mass -lmassvp4 -lmass
 #
 # ** Scientific Libraries **
@@ -35,7 +38,7 @@
   LNKFLAGS = $(ARCHFLAGS) -bmaxdata:0x70000000
 #
 # Flag for the compilation of the c source files
-  CFLAGS   = -Wp,$(CPMACRO) -O2
+  CCFLAGS   = $(INCLUDEPATH) -Wp,$(CPMACRO) -O2
 #
 # Name of the fortran compiler
   FC= mpxlf
@@ -45,7 +48,7 @@
 
 # Libraries
   LIB= $(ESSL) $(LAPACK) $(MASS)  -lm -lc
-  MODULEFLAG=-I $(OSHOME)/CPV -I$(OSHOME)/Modules
+  MODULEFLAG=-I $(OSHOME)/Modules/ -I $(OSHOME)/$(CODEDIR)/
 #
 # OTHER settings
   RANLIB=echo

install/Make.fpmd.ibmsp

@@ -1,10 +1,8 @@
 ######################################################################
-# IBM SP
+# IBM SP systems
 #
-# Architecture (choose yours)
+# Architecture
-#  ARCH=sp2
+  ARCH=ibmsp
-#  ARCH=sp3
-  ARCH=sp4
 #
 ######################################################################
 
@@ -13,7 +11,8 @@
 # ** Preprocessor Macro **
 # Add -D__LIBMASS to use IBM mass
 # Add -D__FFTDRW  to use fftw
-  CPMACRO=-D__AIX,-D__MPI,-D__PARA,-D__LIBMASS
+  CPMACRO=-D__AIX,-D__MPI,-D__PARA,-D__LIBMASS,-D__ESSL
+  CPMACRO=-D__AIX,-D__MPI,-D__PARA,-D__LIBMASS,-D__ESSL,-DSWAP=dswap,-DAXPY=daxpy,-DSCAL=dscal,-DCOPY=dcopy,-DGEMM=dgemm
 #
 # ** Uncomment to Use IBM mass **
 # Substitute -lmassvp4 with -lmassvp3 or -lmassvp2 depending on your arch
@@ -22,10 +21,9 @@
 # ** Scientific Libraries **
 # Uncomment to use system Lapack and IBM ESSL
 #  LAPACK= -L /cineca/lib -llapack
-#  MYLIB=
-#  ESSL= -lpessl -lessl
 # Uncomment to compile Lapack subset from the source code and use IBM ESSL
   MYLIB=lapack
+  FFT=ibmfft.o
   ESSL= -lpessl -lessl
 # Uncomment to use blas and lapack subset from the source code
 #  MYLIB=blas_and_lapack
@@ -56,7 +54,7 @@
 
 # Libraries
   LIB= $(ESSL) $(LAPACK) $(MASS)  -lm -lc
-  MODULEFLAG=-I $(OSHOME)/Modules/ -I $(OSHOME)/FPMD/
+  MODULEFLAG=-I $(OSHOME)/Modules -I $(OSHOME)/$(CODEDIR)
 #
 # OTHER settings
   RANLIB=echo

upftools/Makefile

@@ -28,10 +28,15 @@ cpmd2upf:  cpmd2upf.o $(OBJS) nclib.o
 oldcp2upf:  oldcp2upf.o $(OBJS) nclib.o
 	$(LD) -o $@  oldcp2upf.o nclib.o write_upf.o $(LFLAGS)
 
+fpmd2upf.x : fpmd2upf.o
+	$(LNK) -o $@ $(LNKFLAGS) fpmd2upf.o \
+        ../Modules/*.o ../flib/ptools.a ../flib/flib.a ../clib/clib.a $(LIB)
+
+
 read_upf:
 	$(LD) -o $@  read_upf.o $(LFLAGS)
 
-clean:
+clean_:
 	rm -f  *2upf *.o *.mod *.d *.F90
 
 any2upf.o:  $(OBJS)