file.efield now prints XYZ, minor change to ifdef OEPROP is now OEPRO…

…PESP
merzlab · Jun 18, 2024 · e65c5b7 · e65c5b7
1 parent 5cb732a
commit e65c5b7
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Showing 3 changed files with 18 additions and 19 deletions.
diff --git a/src/modules/include/attrashell.fh b/src/modules/include/attrashell.fh
@@ -6,7 +6,7 @@
  ! First, calculates 〈 phi_mu | phi_nu 〉 for all mu and nu                               !
  ! Then, P_{mu nu} * 〈 phi_mu | 1/|r-C| | phi_nu 〉                                       !
  !-----------------------------------------------------------------------------------------!
-#if defined (OEPROP)
+#if defined (OEPROPESP)
 subroutine esp_shell_pair(IIsh, JJsh, esp_electronic)
 #elif defined (OEI)
 subroutine attrashell(IIsh, JJsh)
@@ -36,7 +36,7 @@ subroutine attrashell(IIsh, JJsh)
    common /xiaoattra/attra,aux,AA,BB,CC,PP,g 
    double precision RA(3),RB(3),RP(3),inv_g,g_table(200), valopf
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
    integer :: igridpoint
    double precision, dimension(:), intent(inout) :: esp_electronic
 #elif defined (OEI)
@@ -77,7 +77,7 @@ subroutine attrashell(IIsh, JJsh)
            constanttemp=dexp(-((a*b*((Ax - Bx)**2.d0 + (Ay - By)**2.d0 + (Az - Bz)**2.d0))*inv_g))
            const = overlap_core(a,b,0,0,0,0,0,0,Ax,Ay,Az,Bx,By,Bz,Px,Py,Pz,g_table) * 2.d0 * sqrt(g/Pi)*constanttemp
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
            ! Loops over external grid points/MM atoms
             do igridpoint=1,quick_molspec%nextpoint
               Cx=quick_molspec%extxyz(1,igridpoint)
@@ -107,7 +107,7 @@ subroutine attrashell(IIsh, JJsh)
                call FmT(Maxm,U,aux)
                ! Calculate all the auxilary integrals and store in attraxiao array
                do L = 0,maxm
-#if defined (OEPROP)
+#if defined (OEPROPESP)
                   ! sign (-1.0d0) is used to ensure the auxilary integrals are negative
                   aux(L) = -1.0d0*aux(L)*const
 #elif defined (OEI)
@@ -117,7 +117,7 @@ subroutine attrashell(IIsh, JJsh)
                enddo
 
                NIJ1=10*NII2+NJJ2
-#if defined (OEPROP)
+#if defined (OEPROPESP)
                ! Call and get P_{mu nu} V_{mu nu} into esp_electronic( )
                call esp_1pdm(ips,jps,IIsh,JJsh,NIJ1,Ax,Ay,Az,Bx,By,Bz, &
                      Cx,Cy,Cz,Px,Py,Pz, esp_electronic(igridpoint))
@@ -130,7 +130,7 @@ subroutine attrashell(IIsh, JJsh)
          endif
       enddo
    enddo
-#if defined (OEPROP)
+#if defined (OEPROPESP)
  end subroutine esp_shell_pair
 #elif defined (OEI)
  end subroutine attrashell

diff --git a/src/modules/include/nuclearattra.fh b/src/modules/include/nuclearattra.fh
@@ -1,4 +1,4 @@
-#if defined (OEPROP)
+#if defined (OEPROPESP)
  subroutine esp_1pdm(Ips,Jps,IIsh,JJsh,NIJ1,Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz,Px,Py,Pz,esp)
 #elif defined (OEI)
  subroutine nuclearattra(Ips,Jps,IIsh,JJsh,NIJ1,Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz,Px,Py,Pz)
@@ -8,7 +8,7 @@
    use quick_basis_module, only: attraxiao,quick_basis
    use quick_files_module, only: ioutfile
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
    use quick_method_module, only: quick_method
 #endif
 
@@ -23,7 +23,7 @@
    double precision Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz,Px,Py,Pz,g
    double precision AA(3),BB(3),CC(3),PP(3)
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
    double precision, intent(inout) :: esp
 #endif
 
@@ -230,7 +230,7 @@
             do JJJ=max(III,JJJ1),JJJ2
                itemp2=trans(quick_basis%KLMN(1,JJJ),quick_basis%KLMN(2,JJJ),quick_basis%KLMN(3,JJJ))
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
               dense_sym_factor = 1.0d0
               if (III /= JJJ) dense_sym_factor = 2.0d0
 
@@ -251,7 +251,7 @@
    enddo
    201 return
 
-#if defined (OEPROP)
+#if defined (OEPROPESP)
  End subroutine esp_1pdm
 #elif defined (OEI)
  End subroutine nuclearattra

diff --git a/src/modules/quick_oeproperties_module.f90 b/src/modules/quick_oeproperties_module.f90
@@ -365,21 +365,21 @@ subroutine print_efield(efield_nuclear, efield_electronic, nextpoint, ierr)
       Cz = quick_molspec%extxyz(3, igridpoint)
     endif
 
-    ! Sum nuclear and electric components of EField and print.
+    ! Sum nuclear and electric components of EFIELD and print.
     if (quick_method%efield_grid) then
-      write(iEFIELDFile, '(3x,ES14.6,3x,ES14.6,3x,ES14.6)') &
-      efield_nuclear(1,igridpoint)+efield_electronic(1,igridpoint), &
-      efield_nuclear(2,igridpoint)+efield_electronic(2,igridpoint), &
-      efield_nuclear(3,igridpoint)+efield_electronic(3,igridpoint)
+      write(iEFIELDFile, '(2x,3(F14.10, 1x), 3x,ES14.6,3x,ES14.6,3x,ES14.6)') Cx, Cy, Cz,  &
+      (efield_nuclear(1,igridpoint)+efield_electronic(1,igridpoint)), &
+      (efield_nuclear(2,igridpoint)+efield_electronic(2,igridpoint)), &
+      (efield_nuclear(3,igridpoint)+efield_electronic(3,igridpoint))
     endif
 
   end do
 end subroutine print_efield
 
-#define OEPROP
+#define OEPROPESP
 #include "./include/attrashell.fh"
 #include "./include/nuclearattra.fh"
-#undef OEPROP
+#undef OEPROPESP
 
 subroutine efield_1pdm(Ips,Jps,IIsh,JJsh,NIJ1, &
       Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz,Px,Py,Pz,efield)
@@ -408,7 +408,6 @@ subroutine efield_1pdm(Ips,Jps,IIsh,JJsh,NIJ1, &
    PP(2)=Py
    PP(3)=Pz
 
-
    select case (NIJ1+11)
 
    case(0)