v1.6.8.beta

add gfrortran comp.

soc/Eatools_2Dpoisson.f90

@@ -41,7 +41,8 @@ SUBROUTINE poisson_2D(vv11,vv22,vv33,phi,phi_poisson,MaxPratio,MinPratio,l)
       MaxPratio=phi_poisson(l)
     END IF  
     IF (phi_poisson(l).LE.MinPratio) THEN
-      MinPratio=phi_poisson(l)     
+      MinPratio=phi_poisson(l)  
+      !write(*,*) MinPratio
     END IF  
   END IF
 end SUBROUTINE

soc/Eatools_aniso.f90

@@ -6,12 +6,19 @@
 ! SUBROUTINE: fOR 3D MATERIAL , Detection of anisotropy elastic modulus.
 
 subroutine anisotropy(ma,mi,Axx)
+  USE ieee_arithmetic
   implicit NONE
 
   DOUBLE PRECISION       ::  mi, ma, Axx
  if (mi > 0) then
    Axx=ma/mi
  else
-   Axx=1d0/0.d0
+   !Axx=1d0/0.0d0
+     IF (ieee_support_inf(Axx)) THEN
+    Axx = ieee_value(Axx,  ieee_negative_inf)
+  END IF
  endif
 End subroutine
+
+
+

soc/Eatools_api.f90

@@ -3,20 +3,23 @@ subroutine aip_get_online(mpid)
 character (len=175), dimension(17) :: char3
 character (len=16)                 :: key,mpid
 INTEGER                            :: i
-key='32O9CtVDAwGz8UZk'
-open(12, file="/home/shahram/Desktop/Cubelast/code/programMY/AAEP/soc/eatools_v1.6.4/db/api.bin")
+key='0000000000'
 open(13, file="aip.py")
- do i=1,12
-    read(12,"(Z)") char3(i)
-enddo 
-close(12)
-write(13,"(A)") '#!/usr/bin/env python3'
-write(13,"(3A)")"id_com='",trim(mpid),"'"
-write(13,"(3A)") 'api_key= "',key,'"'
-do i=2,12
-    write(13,"(A)")char3(i)
-enddo
-close(13)
+ write(13,"(A)") '#!/usr/bin/env python3'
+ write(13,"(3A)")"id_com='",trim(mpid),"'"
+ write(13,"(3A)") 'api_key= "',key,'"'
+ write(13,"(A)") 'import os'                                                                                                                                                    
+ write(13,"(A)") 'from pymatgen import MPRester, Structure'                                                                                                                                      
+ write(13,"(A)") 'from pymatgen.analysis.elasticity import ElasticTensor'                                                                                                                        
+ write(13,"(A)") 'with MPRester(api_key) as m:  '                                                                                                                                                
+ write(13,"(A)") '     data = m.get_data(id_com)[0] '                                                                                                                                            
+ write(13,"(A)") "     elastic_tensor = ElasticTensor.from_voigt(data['elasticity']['elastic_tensor'])"                                                                                        
+ write(13,"(A)") "     print (elastic_tensor[0][0][0][0],elastic_tensor[0][0][1][1],elastic_tensor[0][0][2][2],elastic_tensor[0][0][1][2],elastic_tensor[0][0][2][0],elastic_tensor[0][0][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[1][1][0][0],elastic_tensor[1][1][1][1],elastic_tensor[1][1][2][2],elastic_tensor[1][1][1][2],elastic_tensor[1][1][2][0],elastic_tensor[1][1][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[2][2][0][0],elastic_tensor[2][2][1][1],elastic_tensor[2][2][2][2],elastic_tensor[2][2][1][2],elastic_tensor[2][2][2][0],elastic_tensor[2][2][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[1][2][0][0],elastic_tensor[1][2][1][1],elastic_tensor[1][2][2][2],elastic_tensor[1][2][1][2],elastic_tensor[1][2][2][0],elastic_tensor[1][2][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[2][0][0][0],elastic_tensor[2][0][1][1],elastic_tensor[2][0][2][2],elastic_tensor[2][0][1][2],elastic_tensor[2][0][2][0],elastic_tensor[2][0][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[0][1][0][0],elastic_tensor[0][1][1][1],elastic_tensor[0][1][2][2],elastic_tensor[0][1][1][2],elastic_tensor[0][1][2][0],elastic_tensor[0][1][0][1])"
+ close(13)
 End subroutine
 
-

soc/Eatools_main.f90

@@ -17,7 +17,7 @@ PROGRAM AAEP_main
                                         yn_veloc,&               !> Being in a database is  "Y" 
                                         order                                        
   CHARACTER(LEN=25)                  :: myid                     !> for databank
-  REAL                               :: CLaS,phi_meah,theta_meah,cutmesh
+  INTEGER                               :: CLaS,phi_meah,theta_meah,cutmesh
   DOUBLE PRECISION, PARAMETER        :: pi=3.14159265358979323846264338327950D0,ee=0.0001D0
   DOUBLE PRECISION, DIMENSION(6,6)   :: C1p=0D0,S1=0D0,C=0D0,S=0D0,CP=0D0,C3=0D0,CCo=0d0,Eig3d
   DOUBLE PRECISION, DIMENSION(10100) :: shear2dmax,  Ax,&
@@ -392,7 +392,7 @@ PROGRAM AAEP_main
     WRITE(7,50) C(3,1),C(3,2),C(3,3),C(3,4),C(3,5),C(3,6)
     WRITE(7,50) C(4,1),C(4,2),C(4,3),C(4,4),C(4,5),C(4,6)
     WRITE(7,50) C(5,1),C(5,2),C(5,3),C(5,4),C(5,5),C(5,6)
-    WRITE(7,50) C(6,1),C(6,2),C(6,3),C(6,4),C(6,5),C(6,6)
+    WRITE(7,50) C(6,1),C(6,2),C(6,3),C(6,4),C(6,5),C(6,6) 
     CLOSE(7)        
     50 format(6F9.4)
     CLOSE(5)

soc/Eatools_welc.f90

@@ -18,7 +18,7 @@ SUBROUTINE WELCOME()
 WRITE(*,'(a)')"  |______||_| \__,_||_| \___/  \___/ |_||___/  "
 WRITE(*,'(a)')"            45 6C 41 74 6F 6F 6C 73            "
 WRITE(*,'(a)')'========= Shahram Yalameha (c) 2018 ==========='
-WRITE(*,'(a)')'                  v1.6.6                       '
+WRITE(*,'(a)')'                  v1.6.8                       '
 WRITE(*,'(a)')'                   From                        '
 WRITE(*,'(a)')'           Elastic Tools Project               '
 WRITE(*,*)'                                                   '
@@ -36,7 +36,7 @@ SUBROUTINE WELCOME()
 WRITE(99,'(a)')"  |______||_| \__,_||_| \___/  \___/ |_||___/  "
 WRITE(99,'(a)')"            45 6C 41 74 6F 6F 6C 73            "
 WRITE(99,'(a)')'========= Shahram Yalameha (c) 2018 ==========='
-WRITE(99,'(a)')'                  v1.6.6                       '
+WRITE(99,'(a)')'                  v1.6.8                       '
 WRITE(99,'(a)')'                   From                        '
 WRITE(99,'(a)')'           Elastic Tools Project               '
 WRITE(99,*)'                                                   '

soc/Makefile

@@ -13,14 +13,22 @@
 
 #---------------- compiler -----------------
 
-FC = ifort
+ FC = ifort
+#FC = gfortran
 #------------- compiler options ------------
 
-FOPT     = -O2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io  -pthread -I$(MKLROOT)/include
-FGEN     = -O2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
+ FOPT     = -O2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io  -pthread -I$(MKLROOT)/include   # for ifort v19 > 
+ FGEN     = -O2 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback                                                      # for ifort v19 > 
+
+ #FOPT     = -ffree-form -O2 -ffree-line-length-none     # for gfortran
+#  FGEN     = -ffree-form -O2 -ffree-line-length-none     # for gfortran
+
 #-------------- loader options -------------
 
-LDFLAGS  = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -qopenmp -lpthread
+ #LDFLAGS  = $(FOPT)  -lblas -llapack -lpthread           # for gfortran
+
+
+ LDFLAGS  = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -qopenmp -lpthread  # for ifort v19 > 
 
 
 ###############################################################################
@@ -33,14 +41,14 @@ EXECNAME1 = dat2wrl.x
 EXECNAME2 = dat2agr.x
 EXECNAME3 = dat2gnu.x
 EXECNAME4 = dens_lapw
-EXECNAME4 = dat2html.x
+ 
 
 EXEC    = $(DESTDIR)$(EXECNAME)
 EXEC1   = $(DESTDIR)$(EXECNAME1)
 EXEC2   = $(DESTDIR)$(EXECNAME2)
 EXEC3   = $(DESTDIR)$(EXECNAME3)
 EXEC4   = $(DESTDIR)$(EXECNAME4)
-EXEC5   = $(DESTDIR)$(EXECNAME4)
+ 
 
 OBJS =  Eatools_main.o	 Eatools_2Dyoung.o Eatools_2Dpoisson.o  Eatools_2Dshear.o \
         Eatools_2DMaxMin.o Eatools_2Danalyz.o Eatools_2D_proelast.o Eatools_2dPL.o \
@@ -55,8 +63,7 @@ OBJS2 = agr_autoset.f90 agr_curvef.f90 agr_main.f90 agr_minmax.f90 	\
        	agr_polar.f90 agr_setplot.f90 agr_start.f90 agr_winend.f90 agr_win.f90 agr_fzero.o 	
 OBJS3 = gnu_main.o gnu_subs.o gnu_3dmap.o gnu_copyri.o
 OBJS4 = rho_main.o rho_mass.o 
-OBJS5 = html_colorscale.o html_gerdata.o html_scord.o html_strace.o html_elayout.o html_main.o html_setpare.o html_swin.o \
-        html_etrace.o html_mincord.o html_stitle.o html_gerdata_velop.o  html_gerdata_velog.o
+
 
 
 $(EXEC):	$(OBJS) $(OBJS1) $(OBJS2) $(OBJS3) $(OBJS4) $(OBJS5)  Makefile
@@ -70,8 +77,7 @@ $(EXEC):	$(OBJS) $(OBJS1) $(OBJS2) $(OBJS3) $(OBJS4) $(OBJS5)  Makefile
 	@echo	dat2gnu.x Created
 	$(FC) -o $(EXEC4) $(OBJS4) $(FOPT) $(LDFLAGS) 
 	@echo	dens. Created
-	$(FC) -o $(EXEC5) $(OBJS5) $(FOPT) $(LDFLAGS) 
-	@echo	dat2html.x Created
+
 .SUFFIXES: .o .f90
 
 .f90.o :

soc/agr_main.f90

@@ -257,7 +257,7 @@ PROGRAM data2D_to_agr
 !====
   	   open(4,file='2dcut_bulk.dat',err=44)
           do i=1,361
-             READ(4,*) theta2,rho2,rho3
+             READ(4,*) theta2,rho2,rho3 
         if (val=='Box' .OR. val=='box' .OR. val=='bo') then;   WRITE(2,'(F11.6,2X,F11.6)')theta2,rho3; endif
         if (val=='Polar' .OR. val=='polar' .OR. val=='po') then; CALL polar2xy(theta2,rho3,x,y); WRITE(2,'(F12.6,2X,F12.6)')x,y; endif
          enddo  

soc/agr_polar.f90

@@ -7,7 +7,13 @@
 ! SUBROUTINE: For 3D matereials; convert polat to plane for agr file
 
 SUBROUTINE polar2xy(theta,rho,x,y)
- 	  REAL(8) :: rho,x,y,theta
-	  x = (rho*(COSD(theta)))
-	  y = (rho*(SIND(theta)))	  
+  implicit none
+  DOUBLE PRECISION, PARAMETER        :: pi=3.14159265358979323846264338327950D0 
+ 	REAL(8) :: rho,x,y,theta
+
+	  x = (rho*( COS(theta*pi/180.0d0) ))
+	  y = (rho*( SIN(theta*pi/180.0d0) ))	  
  END SUBROUTINE polar2xy
+
+
+

soc/gnu_main.f90

@@ -30,7 +30,7 @@ PROGRAM gnu_conv
  clor_val = arg_mane(2)	
 
  ! write(*,*) val,clor_val
-  IF (val == "-h" .OR. val == "")THEN
+  IF (val == "-h" .OR. val == "")THEN 
        WRITE(*,*)'Using: dat2gnu.x [ Properties ] [hmap colors] in the  DatFile_*** folder' 
        WRITE(*,*)''
        call system ("sleep 0.5")
@@ -108,27 +108,44 @@ PROGRAM gnu_conv
 
    write(*,*)'======='
   enddo
-else
-  call ploter(val,clor_val)
- endif
- OPEN(22,file='.MaMiout') 
- READ(22,*) MAXyo
- READ(22,*) MAXsh
- READ(22,*) MAXpo
-close(22) 
+    ELSE
+      CALL ploter(val,clor_val)
+Endif
+
+
 !WRITE(*,*)MAXyo,MAXsh, MAXpo
   IF (val=='2d' .OR. val=='2D') then
+    OPEN(22,file='.MaMiout') 
+    READ(22,*) MAXyo
+    READ(22,*) MAXsh
+    READ(22,*) MAXpo
+    close(22) 
     val='2dpoi';  call twoDplot(val,MAXpo, MAXyo, MAXsh) 
     val='2dyoung'; call twoDplot(val,MAXpo, MAXyo, MAXsh) 
     val='2dshear'; call twoDplot(val,MAXpo, MAXyo, MAXsh) 
   endif
   IF (val=='2dpoi' .OR. val=='2dpoisson') then
+    OPEN(22,file='.MaMiout') 
+    READ(22,*) MAXyo
+    READ(22,*) MAXsh
+    READ(22,*) MAXpo
+    close(22) 
     val='2dpoi';  call twoDplot(val,MAXpo, MAXyo, MAXsh) 
   endif
   IF (val=='2dyoung' .OR. val=='2dyoun') then
+    OPEN(22,file='.MaMiout') 
+    READ(22,*) MAXyo
+    READ(22,*) MAXsh
+    READ(22,*) MAXpo
+    close(22)   
     val='2dyoung'; call twoDplot(val,MAXpo, MAXyo, MAXsh) 
   endif
   IF (val=='2dshear' .OR. val=='2dshea') then
+    OPEN(22,file='.MaMiout') 
+    READ(22,*) MAXyo
+    READ(22,*) MAXsh
+    READ(22,*) MAXpo
+    close(22) 
     val='2dshear'; call twoDplot(val,MAXpo, MAXyo, MAXsh) 
   endif
 END PROGRAM

soc/run_path.sh

@@ -1,9 +1,17 @@
 #!/bin/bash
 bold=$(tput bold)
 normal=$(tput sgr0)
-echo "Specify path for db folder:"
+echo " > Specify path for db folder:"
 echo > Go to  ${bold}db${normal} folder and run ${bold}pwd${normal}, then copy the path here.
  read  s
+echo " > Do you want to use the online database? (y/n) " 
+read yn
+if [ $yn == 'y' ];then
+     echo " >> Enter AIP KEY:"
+   read key
+  else
+   key=`echo 00000000`
+  fi
  sleep 1.5
 cat > Eatools_db.f90 << EOF
 Subroutine databank(id,yesno)
@@ -70,23 +78,28 @@ implicit none
 character (len=175), dimension(17) :: char3
 character (len=16)                 :: key,mpid
 INTEGER                            :: i
-key='32O9CtVDAwGz8UZk'
-open(12, file="$s/api.bin")
+key='$key'
 open(13, file="aip.py")
- do i=1,12
-    read(12,"(Z)") char3(i)
-enddo 
-close(12)
-write(13,"(A)") '#!/usr/bin/env python3'
-write(13,"(3A)")"id_com='",trim(mpid),"'"
-write(13,"(3A)") 'api_key= "',key,'"'
-do i=2,12
-    write(13,"(A)")char3(i)
-enddo
-close(13)
+ write(13,"(A)") '#!/usr/bin/env python3'
+ write(13,"(3A)")"id_com='",trim(mpid),"'"
+ write(13,"(3A)") 'api_key= "',key,'"'
+ write(13,"(A)") 'import os'                                                                                                                                                    
+ write(13,"(A)") 'from pymatgen import MPRester, Structure'                                                                                                                                      
+ write(13,"(A)") 'from pymatgen.analysis.elasticity import ElasticTensor'                                                                                                                        
+ write(13,"(A)") 'with MPRester(api_key) as m:  '                                                                                                                                                
+ write(13,"(A)") '     data = m.get_data(id_com)[0] '                                                                                                                                            
+ write(13,"(A)") "     elastic_tensor = ElasticTensor.from_voigt(data['elasticity']['elastic_tensor'])"                                                                                        
+ write(13,"(A)") "     print (elastic_tensor[0][0][0][0],elastic_tensor[0][0][1][1],elastic_tensor[0][0][2][2],elastic_tensor[0][0][1][2],elastic_tensor[0][0][2][0],elastic_tensor[0][0][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[1][1][0][0],elastic_tensor[1][1][1][1],elastic_tensor[1][1][2][2],elastic_tensor[1][1][1][2],elastic_tensor[1][1][2][0],elastic_tensor[1][1][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[2][2][0][0],elastic_tensor[2][2][1][1],elastic_tensor[2][2][2][2],elastic_tensor[2][2][1][2],elastic_tensor[2][2][2][0],elastic_tensor[2][2][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[1][2][0][0],elastic_tensor[1][2][1][1],elastic_tensor[1][2][2][2],elastic_tensor[1][2][1][2],elastic_tensor[1][2][2][0],elastic_tensor[1][2][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[2][0][0][0],elastic_tensor[2][0][1][1],elastic_tensor[2][0][2][2],elastic_tensor[2][0][1][2],elastic_tensor[2][0][2][0],elastic_tensor[2][0][0][1])"
+ write(13,"(A)") "     print (elastic_tensor[0][1][0][0],elastic_tensor[0][1][1][1],elastic_tensor[0][1][2][2],elastic_tensor[0][1][1][2],elastic_tensor[0][1][2][0],elastic_tensor[0][1][0][1])"
+ close(13)
 End subroutine
 
 EOF
 echo
-
 echo ${bold}The path was well documented${normal}
+
+

soc/wrl_main.f90

@@ -70,7 +70,7 @@ PROGRAM wrl_conv
                                            BINver,maxEVaLM1,maxEVaTM1,minEVaTM1,VVG_P,VVP_P,VV_P_PF,VVG_Sf,VVP_Sf,VV_Sf_PF,hardvar ,&
                                            VVG_Ss,VVP_Ss,VV_Ss_PF
   ChARACTER(len=7), dimension(10)       :: arg_mane
-  INTEGER,          DIMENSION(190300,4) :: mesh=0
+  INTEGER,          DIMENSION(190300,4) :: mesh=0 
   INTEGER                               :: n_phif, n_thetaf, num_mesh,ii=0,argl,cutmesh
   character(len=10)                     :: val='',namepro 
   character(len=1)                      :: clor_val=" "