added VASPsol++ support, and support for using VASPsol++ with VTSTTools.

var/spack/repos/builtin/packages/vasp/README.md

@@ -0,0 +1,3 @@
+# VASP Spack Package Notes
+
+Note that VASP is proprietary software, and that users must obtain their own licensed copy of the source code. The patches in this package contain minimal amounts of VASP source code, and are publicized with the permission of the VASP developers. The VASPsol++ patches were written by Craig Plaisance and are used here with permission.

var/spack/repos/builtin/packages/vasp/package.py

@@ -52,11 +52,19 @@ class Vasp(MakefilePackage, CudaPackage):
         when="+vaspsol",
     )
 
+    # specify exact commit as there is no appropriate tag available
+    resource(
+        name="vaspsolpp",
+        git="https://github.com/VASPsol/VASPsol.git",
+        commit="6626f27",
+        when="@6.3.2 +vaspsolpp",
+    )
+
     resource(
         name="vtsttools",
         url="https://theory.cm.utexas.edu/code/vtstcode-209.tgz",
         sha256="8f88265ab200ba61a3cbae119d05677e2744b5338fb9073ce6d901f38c17774b",
-        when="@6.5.1 +vtsttools"
+        when="@6.5.1,6.3.2 +vtsttools"
     )
 
     variant("openmp", default=False, when="@6:", description="Enable openmp build")
@@ -73,17 +81,28 @@ class Vasp(MakefilePackage, CudaPackage):
         description="Enable VASPsol implicit solvation model\n"
         "https://github.com/henniggroup/VASPsol",
     )
+    variant(
+        "vaspsolpp",
+        default=False,
+        when="@6.3.2",
+        description="Enable VASPsol++ implicit solvation model\n"
+        "https://github.com/VASPSol/VASPsol",
+    )
     variant("shmem", default=True, description="Enable use_shmem build flag")
     variant("hdf5", default=False, when="@6.2:", description="Enabled HDF5 support")
     variant(
         "vtsttools",
         default=False,
-        when="@6.5.1",
+        when="@6.3.2,6.5.1",
         description="Enable VASP TST Tools\n"
         "https://theory.cm.utexas.edu/vtsttools/index.html",
     )
 
     patch("vtsttools-6.5.1.patch", when="@6.5.1 +vtsttools")
+    patch("vtsttools-6.3.2.patch", when="@6.3.2 +vtsttools")
+    patch("vaspsol++-vasp_6.3.2.patch", when="@6.3.2 +vaspsolpp~vtsttools")
+    patch("vaspsol++-vtst-vasp_6.3.2.patch", when="@6.3.2 +vaspsolpp+vtsttools")
+    patch("vaspsol++-remove-intel.patch", when="@6.3.2 +vaspsolpp")
 
     depends_on("rsync", type="build")
     depends_on("blas")
@@ -286,13 +305,15 @@ def edit(self, spec, prefix):
                 cflags.extend(["-DGPUSHMEM=300", "-DHAVE_CUBLAS"])
                 filter_file(r"^CUDA_ROOT[ \t]*\?=.*$", spec["cuda"].prefix, make_include)
 
-        if spec.satisfies("+vaspsol"):
+        if spec.satisfies("+vaspsol") or spec.satisfies("+vaspsolpp"):
             cpp_options.append("-Dsol_compat")
             copy("VASPsol/src/solvation.F", "src/")
 
         if spec.satisfies("+vtsttools"):
             if spec.satisfies("@6.5.1"):
                 copy_tree("vtstcode-209/vtstcode6.5.1", "src")
+            elif spec.satisfies("@6.3.2"):
+                copy_tree("vtstcode-209/vtstcode6.3", "src")
 
         if spec.satisfies("+hdf5"):
             cpp_options.append("-DVASP_HDF5")

var/spack/repos/builtin/packages/vasp/vaspsol++-remove-intel.patch

@@ -0,0 +1,152 @@
+diff --git a/VASPsol/src/solvation.F b/VASPsol/src/solvation.F
+index 1fba277..ef8fb77 100644
+--- a/VASPsol/src/solvation.F
++++ b/VASPsol/src/solvation.F
+@@ -35,8 +35,6 @@
+ #define ifdsol !
+ #endif
+
+-#define ABORT      CALL TRACEBACKQQ; CALL M_exit(); CALL ABORT
+-
+ #define dsol_io ifdsol sol_io
+
+
+@@ -56,7 +54,6 @@ MODULE solvation_grid
+  USE poscar,  ONLY : type_info
+  USE lattice, ONLY : latt
+  USE mgrid,   ONLY : grid_3d
+- USE IFCORE
+
+  IMPLICIT NONE
+
+@@ -1072,7 +1069,6 @@ MODULE solvation_lpcm
+  USE base
+  USE constant 
+  USE mpimy 
+- USE IFCORE
+  USE solvation_grid
+
+  IMPLICIT NONE
+@@ -1516,7 +1512,6 @@ MODULE solvation_nlpcm
+  USE base
+  USE constant 
+  USE mpimy 
+- USE IFCORE
+  USE solvation_grid
+
+  IMPLICIT NONE
+@@ -2355,7 +2350,7 @@ END SUBROUTINE SET_LPB
+  IF (LNLDIEL) THEN
+    ALLOCATE(x0(DIMREAL(GRIDC%MPLWV)))
+    x0 = PBETA*E_loc(:,4)
+-   CALL fzero_vec(F_floc, a, b, tol, f_loc, x0)
++   CALL fzero_vec(a, b, tol, f_loc, x0)
+  ELSE
+    f_loc = 1._q/(1._q - (alpha_pol+alpha0_rot)*invalpha_sic)
+  ENDIF
+@@ -2363,24 +2358,6 @@ END SUBROUTINE SET_LPB
+  DO I = 1,4
+    E_loc(:,I) = f_loc*E_loc(:,I)
+  END DO
+-
+- 
+-CONTAINS
+-
+-
+-ELEMENTAL REAL(q) FUNCTION F_floc(f_loc, x0)
+- REAL(q), INTENT(IN) :: f_loc, x0
+- REAL(q) :: x, g_rot
+- x = f_loc*x0
+- ! g_rot has relative fp error of 1e-8
+- IF (x < 2e-4_q) THEN
+-   g_rot = 1._q
+- ELSE
+-   g_rot = 3._q*(x-TANH(x))/(x**2*TANH(x))
+- ENDIF
+- F_floc = 1._q /(1._q - (g_rot*alpha0_rot + alpha_pol)*invalpha_sic) - f_loc  
+-END FUNCTION F_floc
+- 
+
+ END SUBROUTINE SOLVE_E_LOC
+
+@@ -2390,20 +2367,13 @@ END SUBROUTINE SOLVE_E_LOC
+ !! Uses Brent's method - adapted from:
+ !!       https://people.math.sc.edu/Burkardt/f_src/brent/brent.f90
+ !!============================================================================
+-SUBROUTINE fzero_vec(f, a0, b0, tol, x, x0)
++SUBROUTINE fzero_vec(a0, b0, tol, x, x0)
+
+  USE prec
+
+  REAL(q), INTENT(IN)  :: a0, b0, tol, x0(:)
+  REAL(q), INTENT(OUT) :: x(:)
+
+- INTERFACE
+-   ELEMENTAL REAL(q) FUNCTION f(x, x0)
+-   USE prec
+-      REAL(q), INTENT(IN) :: x, x0
+-   END FUNCTION f
+- END INTERFACE
+- 
+  REAL(q), ALLOCATABLE :: a(:), b(:), c(:), d(:), e(:), m(:), p(:), r(:), s1(:), s2(:), s3(:), fa(:), fb(:), fc(:)
+  REAL(q), ALLOCATABLE :: tol_abs(:)
+
+@@ -2425,8 +2395,8 @@ SUBROUTINE fzero_vec(f, a0, b0, tol, x, x0)
+
+  a  = a0
+  b  = b0
+- fa = f(a, x0)
+- fb = f(b, x0)
++ fa = calc_F(a, x0)
++ fb = calc_F(b, x0)
+
+  !IF ( ANY( ((fa>0._q).AND.(fb>0._q)) .OR. ((fa<0._q).AND.(fb<0._q)) ) ) THEN
+  !  ABORT
+@@ -2509,12 +2479,28 @@ SUBROUTINE fzero_vec(f, a0, b0, tol, x, x0)
+    ! Next point
+    a = b; fa = fb
+    b = b + SIGN( MAX(ABS(d), tol_abs), m )
+-   fb = f(b, x0)
++   fb = calc_F(b, x0)
+
+  ENDDO
+
+  x = b
+
++CONTAINS
++
++ FUNCTION calc_F(f_loc, x0) RESULT(F)
++   REAL(q), INTENT(IN) :: f_loc(:), x0(:)
++   REAL(q) :: F(SIZE(x0))
++   REAL(q) :: x(SIZE(x0)), g_rot(SIZE(x0))
++   x = f_loc*x0
++   ! g_rot has relative fp error of 1e-8
++   WHERE (x < 2e-4_q)
++      g_rot = 1._q
++   ELSEWHERE
++      g_rot = 3._q*(x-TANH(x))/(x**2*TANH(x))
++   ENDWHERE
++   F = 1._q /(1._q - (g_rot*alpha0_rot + alpha_pol)*invalpha_sic) - f_loc  
++ END FUNCTION calc_F
++ 
+ END SUBROUTINE fzero_vec
+
+
+@@ -3432,7 +3418,7 @@ END SUBROUTINE update_NELECT
+ !! check if Fermi level is converged for constant potential calculation
+ !!
+ !!====================================================================
+-PURE FUNCTION check_EFERMI(EFERMI)
++FUNCTION check_EFERMI(EFERMI)
+
+  LOGICAL :: check_EFERMI
+  REAL(q), INTENT(IN) :: EFERMI
+@@ -3447,7 +3433,7 @@ END FUNCTION check_EFERMI
+ !! Constant potential calculation?
+ !!
+ !!====================================================================
+-PURE FUNCTION L_const_pot
++FUNCTION L_const_pot()
+  LOGICAL :: L_const_pot
+  L_const_pot = (EFERMI_ref < 0._q)
+ END FUNCTION L_const_pot