Merge pull request #5 from GianFree/gian_helpers

Gian helpers

.github/workflows/test-build.yml

@@ -18,70 +18,94 @@ jobs:
     - name: Install dependencies
       run: sudo apt-get install emacs autoconf libhdf5-dev
 
-    - name: Install trexio
+    #- name: Install trexio from the distribution tarball
+    #  run: |
+    #    export TAG=v2.1.0
+    #    export VERSION=2.1.0
+    #    wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
+    #    tar -zxf trexio-${VERSION}.tar.gz
+    #    cd trexio-${VERSION}
+    #    ./configure --prefix=/usr
+    #    make -j 4
+    #    sudo make install
+    - name: Install the latest TREXIO from the GitHub clone
       run: |
-        export TAG=v2.1.0
+        git clone https://github.com/TREX-CoE/trexio.git
-        export VERSION=2.1.0
+        cd trexio
-        wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
+        ./autogen.sh
-        tar -zxf trexio-${VERSION}.tar.gz
-        cd trexio-${VERSION}
         ./configure --prefix=/usr
-        make -j 8
+        make -j 4
         sudo make install
 
-    - name: Build
+    - name: Build QMCkl
       run: |
         ./autogen.sh
         ./configure --enable-silent-rules --enable-debug
-        make -j 8
+        make -j 4
 
     - name: Run test
-      run: |
+      run: make -j 4 check
-        make -j check
 
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2
       with:
-        name: test-report
+        name: test-report-ubuntu
         path: test-suite.log
 
     - name: Dist test
-      run: |
+      run: make distcheck
-        make distcheck
 
     - name: Archive test log file
       if: failure()
       uses: actions/upload-artifact@v2
       with:
-        name: dist-report
+        name: dist-report-ubuntu
         path: test-suite.log
 
+  x86_macos:
 
-#  x86_macos:
+    runs-on: macos-latest
-#
+    name: x86 MacOS latest
-#    runs-on: macos-latest
+
-#    name: x86 MacOS latest
+    steps:
-#
+    - uses: actions/checkout@v2
-#    steps:
+    - name: install dependencies
-#    - uses: actions/checkout@v2
+      run: brew install emacs hdf5 automake pkg-config
-#    - name: install dependencies
+      
-#      run: |
+    - name: Symlink gfortran (macOS)
-#        brew install gfortran-10
+      if: runner.os == 'macOS'
-#        brew install emacs
+      run: |
-#        brew install autoconf automake libtool
+        # make sure gfortran is available
-#    - name: install trexio
+        # https://github.com/actions/virtual-environments/issues/2524
-#      run: |
+        # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
-#        wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
+        sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
-#        tar -zxf trexio-1.0.0.tar.gz
+        sudo mkdir /usr/local/gfortran
-#        cd trexio-1.0.0
+        sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
-#        ./configure
+        gfortran --version
-#        make -j 8
+
-#        sudo make install
+    - name: Install the latest TREXIO from the GitHub clone
-#    - name: Run test
+      run: |
-#      run: |
+        git clone https://github.com/TREX-CoE/trexio.git
-#        ./autogen.sh
+        cd trexio
-#        ./configure --enable-silent-rules --enable-debug
+        ./autogen.sh
-#        make -j 8
+        ./configure --prefix=${PWD}/_install --enable-silent-rules
-#        make -j check
+        make -j 4
-#        make distcheck
+        make install
+
+    - name: Build QMCkl
+      run: |
+        export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
+        ./autogen.sh
+        ./configure --enable-silent-rules --enable-debug
+        make -j 4
+
+    - name: Run test
+      run: make -j 4 check
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: test-report-macos
+        path: test-suite.log

configure.ac

@@ -75,7 +75,6 @@ AC_PROG_CC
 m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
 AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
 AC_PROG_CC_C_O
-AC_PROG_F77
 AC_PROG_FC
 AC_PROG_FC_C_O
 AC_FC_SRCEXT([f90])

org/qmckl_jastrow.org

@@ -349,7 +349,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  ctx->jastrow.uninitialized = (1 << 6) - 1;
+  ctx->jastrow.uninitialized = (1 << 5) - 1;
 
  /* Default values */
 
@@ -633,7 +633,6 @@ qmckl_exit_code  qmckl_set_jastrow_type_nucl_vector  (qmckl_context context, con
 qmckl_exit_code  qmckl_set_jastrow_aord_vector       (qmckl_context context, const double * aord_vector);
 qmckl_exit_code  qmckl_set_jastrow_bord_vector       (qmckl_context context, const double * bord_vector);
 qmckl_exit_code  qmckl_set_jastrow_cord_vector       (qmckl_context context, const double * cord_vector);
-qmckl_exit_code  qmckl_set_jastrow_dependencies      (qmckl_context context);
    #+end_src
 
    #+NAME:pre2
@@ -650,8 +649,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
 ctx->jastrow.uninitialized &= ~mask;
 ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
 if (ctx->jastrow.provided) {
-  //qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context);
+  qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
-  //if (rc_ != QMCKL_SUCCESS) return rc_;
+  if (rc_ != QMCKL_SUCCESS) return rc_;
  }
 
 return QMCKL_SUCCESS;
@@ -918,30 +917,6 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
   <<post2>>
 }
 
-qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
-<<pre2>>
-
- /* Check for electron data */
-  if (!(ctx->electron.provided)) {
-    return qmckl_failwith( context,
-                           QMCKL_NOT_PROVIDED,
-                           "qmckl_provide_ee_distance",
-                           NULL);
-  }
-
- /* Check for nucleus data */
-  if (!(ctx->nucleus.provided)) {
-    return qmckl_failwith( context,
-                           QMCKL_NOT_PROVIDED,
-                           "qmckl_provide_en_distance",
-                           NULL);
-  }
-
-  int32_t mask = 1 << 6;
-
-  <<post2>>
-}
-
    #+end_src
 
  When the required information is completely entered, other data structures are
@@ -988,13 +963,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
                            NULL);
   }
 
-  qmckl_exit_code rc = QMCKL_FAILURE;
+  qmckl_exit_code rc = QMCKL_SUCCESS;
   return rc;
 
- /* ----------------------------------- */
- /* Start calculation of data           */
- /* ----------------------------------- */
-  
 
 }
    #+end_src
@@ -1332,17 +1303,40 @@ integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, resc
 end function qmckl_compute_asymp_jasb_f
     #+end_src
 
-#+begin_src c :tangle (eval c)
+#+begin_src c :comments org :tangle (eval c) :noweb yes
 qmckl_exit_code qmckl_compute_asymp_jasb (
 	  const qmckl_context context,
 	  const int64_t bord_num,
 	  const double* bord_vector,
 	  const double rescale_factor_kappa_ee,
 	  double* const asymp_jasb ) {
-  // Put some code here
+
+    double    kappa_inv, x, asym_one;
+
+    kappa_inv = 1.0 / rescale_factor_kappa_ee;
+
+    if (context == QMCKL_NULL_CONTEXT){
+      return QMCKL_INVALID_CONTEXT;
+    }
+
+    if (bord_num <= 0) {
+      return QMCKL_INVALID_ARG_2;
+    }
+
+    asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
+    asymp_jasb[0] = asym_one; 
+    asymp_jasb[1] = 0.5 * asym_one;
+
+    for (int i = 0 ; i <= 1; ++i) {
+      x = kappa_inv;
+      for (int p = 1; p < bord_num; ++p){
+        x = x * kappa_inv;
+        asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
+      }
+    } 
 
   return QMCKL_SUCCESS;
-} // end function qmckl_exit_code
+}
 #+end_src
 
     #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
@@ -1415,8 +1409,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
 assert(rc == QMCKL_SUCCESS);
 rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
 assert(rc == QMCKL_SUCCESS);
-rc = qmckl_set_jastrow_dependencies(context);
-assert(rc == QMCKL_SUCCESS);
 
 /* Check if Jastrow is properly initialized */
 assert(qmckl_jastrow_provided(context));
@@ -1619,6 +1611,70 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
 end function qmckl_compute_factor_ee_f
     #+end_src
 
+#+begin_src c   :comments org :tangle (eval c) :noweb yes
+    qmckl_exit_code qmckl_compute_factor_ee (
+	  const qmckl_context context,
+	  const int64_t walk_num,
+	  const int64_t elec_num,
+	  const int64_t up_num,
+	  const int64_t bord_num,
+	  const double* bord_vector,
+	  const double* ee_distance_rescaled,
+	  const double* asymp_jasb,
+	  double* const factor_ee ) {
+
+  int ipar; // can we use a smaller integer?
+  double pow_ser, x, spin_fact, power_ser;
+
+  if (context == QMCKL_NULL_CONTEXT) { 
+     return QMCKL_INVALID_CONTEXT;
+  } 
+
+  if (walk_num <= 0) {
+     return QMCKL_INVALID_ARG_2;
+  }
+  
+  if (elec_num <= 0) {
+     return QMCKL_INVALID_ARG_3;
+  } 
+
+  if (bord_num <= 0) {
+     return QMCKL_INVALID_ARG_4;
+  } 
+
+  for (int nw = 0; nw < walk_num; ++nw) {
+    factor_ee[nw] = 0.0; // put init array here.
+    for (int j = 0; j < elec_num; ++j ) {
+      for (int i = 0; i < j; ++i) {
+        x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
+        power_ser = 0.0;
+        spin_fact = 1.0;
+        ipar = 0; // index of asymp_jasb 
+
+        for (int p = 1; p < bord_num; ++p) { 
+          x = x * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
+          power_ser = power_ser + bord_vector[p + 1] * x;
+        }
+
+        if(j <= up_num || i > up_num) {
+          spin_fact = 0.5;
+          ipar = 1;
+        }
+        
+        factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0]  * \
+                                ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] /  \
+                                (1.0 + bord_vector[1] *               \
+                                ee_distance_rescaled[j + elec_num*(i + elec_num*nw)])   \
+                               -asymp_jasb[ipar] + power_ser;
+
+      }
+    }
+  }
+
+  return QMCKL_SUCCESS;
+}
+#+end_src
+
     #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
 
     #+RESULTS:
@@ -1638,47 +1694,6 @@ end function qmckl_compute_factor_ee_f
 
     #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
 
-    #+RESULTS:
-    #+begin_src f90 :tangle (eval f) :comments org :exports none
-    integer(c_int32_t) function qmckl_compute_factor_ee &
-	(context, &
-		 walk_num, &
-		 elec_num, &
-		 up_num, &
-		 bord_num, &
-		 bord_vector, &
-		 ee_distance_rescaled, &
-		 asymp_jasb, &
-		 factor_ee) &
-	bind(C) result(info)
-
-      use, intrinsic :: iso_c_binding
-      implicit none
-
-      integer (c_int64_t) , intent(in)  , value :: context
-      integer (c_int64_t) , intent(in)  , value :: walk_num
-      integer (c_int64_t) , intent(in)  , value :: elec_num
-      integer (c_int64_t) , intent(in)  , value :: up_num
-      integer (c_int64_t) , intent(in)  , value :: bord_num
-      real    (c_double ) , intent(in)          :: bord_vector(bord_num + 1)
-      real    (c_double ) , intent(in)          :: ee_distance_rescaled(elec_num,elec_num,walk_num)
-      real    (c_double ) , intent(in)          :: asymp_jasb(2)
-      real    (c_double ) , intent(out)         :: factor_ee(walk_num)
-
-      integer(c_int32_t), external :: qmckl_compute_factor_ee_f
-      info = qmckl_compute_factor_ee_f &
-	     (context, &
-		 walk_num, &
-		 elec_num, &
-		 up_num, &
-		 bord_num, &
-		 bord_vector, &
-		 ee_distance_rescaled, &
-		 asymp_jasb, &
-		 factor_ee)
-
-    end function qmckl_compute_factor_ee
-    #+end_src
 
 *** Test
     #+begin_src python :results output :exports none :noweb yes

share/qmckl/test_data/chbrclf/metadata.txt

@@ -2,10 +2,12 @@ rank_metadata_code 0
 rank_metadata_author 0
 metadata_code_num_isSet 0 
 metadata_author_num_isSet 0 
+metadata_unsafe_isSet 0 
 len_metadata_package_version 6
 metadata_package_version
-2.0.0
+2.2.0
 len_metadata_description 0
 metadata_description
 metadata_code
 metadata_author
+metadata_unsafe_isSet 0