Get ENABLE_64BIT_INTEGERS to work.

We are not actually using 64-bit integers. This is to be compatible with DIRAC/DALTON, inside pedra we're using
regular 32-bit integers.

Author: Roberto Di Remigio

CMakeLists.txt

@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 2.8.3 FATAL_ERROR)
+cmake_minimum_required(VERSION 2.8 FATAL_ERROR)
 #
 #  Declare project name and programming languages
 #
@@ -16,6 +16,7 @@ option(ENABLE_CODE_COVERAGE    "Enable code coverage"
 option(DISABLE_EIGEN_OWN       "Do not use Eigen3 headers shipped with the module"                OFF)
 option(ENABLE_EIGEN_MKL        "Enable Eigen3 automatic fallback to some of Intel MKL algorithms" OFF)
 option(ENABLE_PYTHON_EMBEDDING "Enable Python embedding"                                          ON)
+option(ENABLE_64BIT_INTEGERS   "Enable 64-bit integers"                                           OFF)
 #
 #  CMake modules
 #

cmake/compilers/CheckCXX11Features.cmake

@@ -74,7 +74,8 @@ function(cxx11_check_feature FEATURE_NAME RESULT_VAR)
     if (NOT DEFINED ${RESULT_VAR})
         set(_bindir "${CMAKE_CURRENT_BINARY_DIR}/check_cxx11/cxx11_${FEATURE_NAME}")
 
-        set(_SRCFILE_BASE ${CMAKE_CURRENT_LIST_DIR}/CheckCXX11Features/cxx11-test-${FEATURE_NAME})
+	set(_location "${PROJECT_SOURCE_DIR}/cmake/compilers/CheckCXX11Features") 
+	set(_SRCFILE_BASE "${_location}/cxx11-test-${FEATURE_NAME}")
         set(_LOG_NAME "\"${FEATURE_NAME}\"")
 	#message(STATUS "Checking C++11 support for ${_LOG_NAME}")
 

cmake/compilers/FortranFlags.cmake

@@ -86,5 +86,4 @@ if (NOT DEFINED DEFAULT_Fortran_FLAGS_SET OR RESET_FLAGS)
 
   save_compiler_flags(Fortran)
 
-
 endif()

src/pedra/CMakeLists.txt

@@ -2,7 +2,7 @@ set(sources_list "")
 # Get sources with Fortran extension
 get_fortran_sources(sources_list)
 # If you want to remove some sources specify them explictly here
-list(REMOVE_ITEM sources_list "")
+list(REMOVE_ITEM sources_list "pedra_cavity_derivatives.F90")
 
 # Write list of files to be passed to cloc for counting lines of code.
 # Only files that are actually compiled are counted.

src/pedra/pcm_mxcent.h

@@ -34,5 +34,5 @@
 !     have to be around 2000 - 3000!!! Remember to set MXQM3 = MXCENT in
 !     qm3.h!!!
 !
-      INTEGER MXNEW, MXCENT, MXCOOR
+      integer(kind=regint_k) MXNEW, MXCENT, MXCOOR
       PARAMETER (MXNEW =120, MXCENT = 120, MXCOOR = 3*MXCENT)

src/pedra/pcm_nuclei.h

@@ -21,7 +21,7 @@
 !      PCMSolver API, see: <https://repo.ctcc.no/projects/pcmsolver>
 !pcmsolver_copyright_end
 
-      INTEGER NUCPRE, NUCNUM, NUCDEG, ISTBNU, NCTOT,                &
+      integer(kind=regint_k) NUCPRE, NUCNUM, NUCDEG, ISTBNU, NCTOT, &
              NUCIND, NUCDEP, NTRACO, ITRACO, NATOMS, NFLOAT,        &
              NBASIS, NLARGE, NSMALL, NPBAS,  NPLRG,  NPSML,         &
              NCHTOT, INCENT, INUNIQ, NDEGNM, ISOTOP, IZATOM,        &
@@ -43,6 +43,6 @@
       CHARACTER NAMEX*6, NAMDEP*6, NAMDPX*8, NAMN*4
       COMMON /PCM_NUCLEC/ NAMEX(MXCOOR), NAMDEP(MXCENT), NAMDPX(MXCOOR),       &
                      NAMN(MXCENT)
-      INTEGER MULBSI
+      INTEGER(kind=regint_k) MULBSI
       COMMON /PCM_MULBAS/ MULBSI(MXCENT)
 !     MULBAS has been added for multiple basis sets (WK/UniKA/31-10-2002).

src/pedra/pcm_pcm.h

@@ -27,7 +27,7 @@
       RIN, RSOLV, QSN, QSE, QSENEQ, QLOC, PCMEN, PCMEE, PCMNE,     &
       PCMNN, QNUC, XE, YE, ZE, RE, SSFE, STOT, VOL, RSPH,          &
       XTSCOR, YTSCOR, ZTSCOR, RDIF, POTCAVNUC, POTCAVELE
-      INTEGER IAN, ICOMPCM, ICESPH, IDXSPH, INA, IPOLYG,           &
+      integer(kind=regint_k) IAN, ICOMPCM, ICESPH, IDXSPH, INA, IPOLYG,           &
       IPRPCM, IRETCAV, ISPHE, NESF, NESFP, NC, NVERT, NTS, NTSIRR, &
       NRWCAV, LUPCMD, LUCAVD, LUPCMI, NPCMMT
       COMMON /PCM_CAV/ OMEGA,RET,FRO,ALPHA(MXSP),RIN(MXSP),ICESPH, &