Added 'argon' effective potential

Added effective potential for "Argon" from H.G. Muller PRA 60, 1341 (1999). Tweaked gfortran build files to call gfortran 13
MBI-Theory · Jul 27, 2023 · 09a11bb · 09a11bb
1 parent bc7dfef
commit 09a11bb
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Showing 3 changed files with 5 additions and 2 deletions.
diff --git a/configs/gfortran_opt.mak b/configs/gfortran_opt.mak
@@ -4,7 +4,7 @@ BUILD_ID :="Optimized gfortran, built on $(shell hostname) at $(shell date)"
 #ACT2 =                                             # Disable FFTW3
  ACT2 = -e 's/^!\*ft/    /'                         # Enable FFTW3 calls
 # Add m64 -mavx -mavx2 etc non-native instruction sets are wanted.
-F90 = gfortran-12 -I. \
+F90 = gfortran-13 -I. \
       -O3 -flto -fprotect-parens -march=native -mtune=native -fopenmp \
       -ffast-math -fcx-fortran-rules -mrecip \
       -fno-realloc-lhs -fbacktrace -g \

diff --git a/configs/gfortran_quad_opt.mak b/configs/gfortran_quad_opt.mak
@@ -4,7 +4,7 @@ BUILD_ID :="Optimized gfortran (quad), built on $(shell hostname) at $(shell dat
 #ACT2 =                                             # Disable FFTW3
  ACT2 = -e 's/^!\*ft/    /'                         # Enable FFTW3 calls
 # Add m64 -mavx -mavx2 etc non-native instruction sets are wanted.
-F90 = gfortran-12 -I. \
+F90 = gfortran-13 -I. \
       -O3 -flto -fprotect-parens -march=native -mtune=native -fopenmp \
       -ffast-math -fcx-fortran-rules -mrecip \
       -fno-realloc-lhs -fbacktrace -g \

diff --git a/general_tunnel_potential.f90 b/general_tunnel_potential.f90
@@ -49,6 +49,7 @@ module general_tunnel_potential
   real(rk), parameter :: tong05_xe(0:8) = (/ 1.0_rk, 51.356_rk, 2.112_rk, -99.927_rk, 3.737_rk,  1.644_rk, 0.431_rk, 0._rk, 0._rk /)
   real(rk), parameter :: test_he  (0:8) = (/ 1.0_rk,  1.000_rk, 2.1325_rk,  0.000_rk, 0.000_rk,  0.000_rk, 0.000_rk, 0._rk, 0._rk /)
   real(rk), parameter :: test_3he (0:8) = (/ 1.0_rk, 1.2407_rk, 1.6527_rk,  0.000_rk, 0.000_rk,  0.000_rk, 0.000_rk, 0._rk, 0._rk /)
+  real(rk), parameter :: muller_ar(0:8) = (/ 1.0_rk,    5.4_rk, 1.0000_rk,  0.000_rk, 0.000_rk, 11.600_rk, 3.682_rk, 0._rk, 0._rk /)
   !
   real(rk), parameter :: sfg99_li(0:8)  = (/ 1.0,  2.0, 3.395,  3.212, 3.207, 0., 0., 0., 0. /)
   real(rk), parameter :: sfg99_na(0:8)  = (/ 1.0, 10.0, 7.902, 23.51 , 2.688, 0., 0., 0., 0. /)
@@ -179,6 +180,8 @@ subroutine potential_u_r(r0,order,ptab)
         call tong05(test_he,order,r0,ptab)
       case ('Test 3He')
         call tong05(test_3he,order,r0,ptab)
+      case ('argon')
+        call tong05(muller_ar,order,r0,ptab)
     end select
   end subroutine potential_u_r
   !