Changeset 603

Timestamp:

06/09/11 14:51:55 (2 years ago)

Author:

micael

Message:

• Added symbols for new libxc functionals.
• Small bug fix in output of NLCC.

Location:

trunk/src

Files:

• parser_symbols.F90 (modified) (3 diffs)
• xc.F90 (modified) (1 diff)

trunk/src/parser_symbols.F90

@@ -148 +148 @@
     call oct_parse_putsym("gga_x_kt1",        XC_GGA_X_KT1)
     call oct_parse_putsym("gga_x_lb",         XC_GGA_X_LB)
+    call oct_parse_putsym("gga_x_htbs",       XC_GGA_X_HTBS)
 
     call oct_parse_putsym("gga_c_pbe",        XC_GGA_C_PBE*1000)
@@ -215 +216 @@
     call oct_parse_putsym("gga_k_pearson",   XC_GGA_K_PEARSON)
     call oct_parse_putsym("gga_k_llp",       XC_GGA_K_LLP)
+    call oct_parse_putsym("gga_k_ol1",       XC_GGA_K_OL1)
     call oct_parse_putsym("gga_k_ol2",       XC_GGA_K_OL2)
     call oct_parse_putsym("gga_k_fr_b88",    XC_GGA_K_FR_B88)
@@ -223 +225 @@
     call oct_parse_putsym("gga_k_vjks",      XC_GGA_K_VJKS)
     call oct_parse_putsym("gga_k_ernzerhof", XC_GGA_K_ERNZERHOF)
+    call oct_parse_putsym("gga_k_lc94",      XC_GGA_K_LC94)
+    call oct_parse_putsym("gga_k_thakkar",   XC_GGA_K_THAKKAR)
+    call oct_parse_putsym("gga_k_apbe",      XC_GGA_K_APBE)
+    call oct_parse_putsym("gga_k_tw1",       XC_GGA_K_TW1)
+    call oct_parse_putsym("gga_k_tw2",       XC_GGA_K_TW2)
+    call oct_parse_putsym("gga_k_tw3",       XC_GGA_K_TW3)
+    call oct_parse_putsym("gga_k_tw4",       XC_GGA_K_TW4)
     call oct_parse_putsym("mgga_k_ge2",      XC_MGGA_K_GE2)
 

trunk/src/xc.F90

@@ -838 +838 @@
         write(unit,'(3X,ES14.8E2,3X,ES15.8E2,3X,ES15.8E2,3X,ES15.8E2,3X,ES15.8E2)') &
              m%r(i)/units_out%length%factor, &
-             xc_model%rho_core(i)*M_FOUR*M_PI*units_out%length%factor, &
+             xc_model%rho_core(i)*units_out%length%factor, &
              xc_model%grad_core(i)*units_out%length%factor**2, &
              xc_model%lapl_core(i)*units_out%length%factor**3, &