Merge pull request #57 from thompsonresearchgroup/master

Fock build using symmetry and Raffenetti integrals, as well a number of other changes
MQCPack · Feb 6, 2020 · 4e6dcc1 · 4e6dcc1
2 parents 5b537b9 + f0094d4
commit 4e6dcc1
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diff --git a/examples/diishf/diishf.F03 b/examples/diishf/diishf.F03
@@ -80,7 +80,7 @@ program diishf
         write(iOut,'(A,I3)') 'Iteration: ',iter+1
 !
 !       form G matrix
-        Gmat = contraction(eris,wavefunc%density_matrix)
+        Gmat = contraction([eris],wavefunc%density_matrix)
         call Gmat%print(iOut,'G(P)')
 !
 !       form Fock matrix and save

diff --git a/examples/hartreefock/OUTPUT/out b/examples/hartreefock/OUTPUT/out
@@ -236,11 +236,11 @@ Iteration:   2
   Orthogonal MO coefficients
  Alpha Array
                   1             2
-       1      0.000000     -1.000000
+       1      0.000000      1.000000
        2      1.000000      0.000000
  Beta Array
                   1             2
-       1      0.000000     -1.000000
+       1      0.000000      1.000000
        2      1.000000      0.000000
  Orbital energies
  Alpha Array
@@ -252,12 +252,12 @@ Iteration:   2
  MO coefficients
  Alpha Array
                   1             2
-       1      0.707069      0.707145
-       2      0.707069     -0.707145
+       1      0.707069     -0.707145
+       2      0.707069      0.707145
  Beta Array
                   1             2
-       1      0.707069      0.707145
-       2      0.707069     -0.707145
+       1      0.707069     -0.707145
+       2      0.707069      0.707145
  Density matrix
  Alpha Array
                   1             2

diff --git a/examples/hartreefock/hartreefock.F03 b/examples/hartreefock/hartreefock.F03
@@ -76,7 +76,7 @@ program hartreefock
         write(iOut,'(A,I3)') 'Iteration: ',iter
 !
 !       form G matrix
-        Gmat = contraction(eris,wavefunc%density_matrix)
+        Gmat = contraction([eris],wavefunc%density_matrix)
         call Gmat%print(iOut,'G(P)')
 !
 !       form Fock matrix