typo [ci skip]

updates from master

.github/workflows/docker_actions.yml

@@ -36,7 +36,7 @@ jobs:
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v1
+        uses: docker/setup-qemu-action@v2
         with:
           image: crazymax/binfmt:v6.0.0
       - name: Available platforms
@@ -44,15 +44,10 @@ jobs:
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
+        uses: docker/setup-buildx-action@v2
         with:
           driver-opts: |
               image=moby/buildkit:master
-      - name: Get Arch
-        id: get-arch
-        run: |
-          echo "::set-output name=arch::$(echo ${{matrix.archs }} | sed 's/linux//'|sed  's/\///g' )"
-        shell: bash
       - name: fetch cache
         if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
         run: |
@@ -62,14 +57,14 @@ jobs:
           rsync -av ~/cache/libext* cache/. ; \
           echo "libext cache fetched" ; \
           fi
-      - uses: haya14busa/action-cond@v1
+      - uses: haya14busa/action-cond@dependabot/npm_and_yarn/actions/core-1.9.1
         id: cache-hit-reporter
         with:
           cond: ${{ steps.setup-cache.outputs.cache-hit != '' }}
           if_true: "Y"
           if_false: "N"
       - name: build_schedule
-        uses: docker/build-push-action@v2
+        uses: docker/build-push-action@v3
         with:
           push: false
           context: ${{ matrix.folder }}
@@ -79,6 +74,7 @@ jobs:
           build-args: |
             FC=${{ matrix.fc }}
             CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }}
+            NWCHEM_BRANCH=${{ github.ref_name }}
       - name: store cache
         run: |
             mkdir -p ~/cache/

.github/workflows/github_actions.yml

@@ -129,6 +129,16 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
+          - os: ubuntu-20.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft solvation driver"
+            fc: gfortran
+            cc: gcc
+            use_libxc: -1
+            blas: "internal"
+            blas_size: 8
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
@@ -136,6 +146,7 @@ jobs:
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-11
             cc: gcc-11
+            use_libxc: -1
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -220,7 +231,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: ifort
-            cc: icc
+            cc: icx
             use_libxc: 1
           - os: macos-11
             experimental: true 
@@ -252,7 +263,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            cc: icc
+            cc: icx
             use_simint: 1
           - os: ubuntu-20.04
             experimental: true 

.github/workflows/lint_python.yml

@@ -14,7 +14,7 @@ jobs:
       - uses: actions/checkout@v3
       - uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: '3.11'
           check-latest: true
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear

QA/doqmtests.mpi

@@ -519,8 +519,6 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np carbon_fon
 let "myexit+=$?"
-./runtests.mpi.unix procs $np ch5n_nbo
-let "myexit+=$?"
 ./runtests.mpi.unix procs $np tpss tpssh
 let "myexit+=$?"
 #
@@ -532,7 +530,7 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np h2o2_fde
 let "myexit+=$?"
 # tddft gradients
-./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o
+./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o tddftgrad_h2o_cis_lda
 let "myexit+=$?"
 # new xc functionals for 7.0.0
 ./runtests.mpi.unix procs $np dft_rscan
@@ -543,6 +541,12 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np rt_tddft_mocap
 let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_ne_n12
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_mfm_ch3
@@ -685,7 +689,8 @@ echo 'Please check the final values for the last optimized structure.'
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dielsalder
 let "myexit+=$?"
-./runtests.mpi.unix procs $np talc
+np_small=$(get_limit $np 16)
+./runtests.mpi.unix procs $np_small talc
 let "myexit+=$?"
 echo 'The intermediate energy values for the numerical gradient '
 echo 'test may cause some differences.'

QA/runtests.mpi.unix

@@ -32,7 +32,9 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+if [[ -z "${USE_ASAN}" ]]; then
+    export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+fi    
 
 if [[ -z "${NWCHEM_TARGET}" ]]; then
     UNAME_S=$(uname -s)

QA/tests/bas_details/bas_details.nw

@@ -0,0 +1,64 @@
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1 
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse 
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4 
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+

QA/tests/bas_details/bas_details.out

@@ -0,0 +1,836 @@
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Wed Dec 14 18:04:30 2022
+
+    compiled        = Wed_Dec_14_18:03:49_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+    prefix          = bas_details.
+    data base       = ./bas_details.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                            test basis details keyword
+                            --------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ TD  symmetry detected
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000     0.00000000
+    2 H                    1.0000    -0.62873455     0.62873455     0.62873455
+    3 H                    1.0000     0.62873455    -0.62873455     0.62873455
+    4 H                    1.0000    -0.62873455    -0.62873455    -0.62873455
+    5 H                    1.0000     0.62873455     0.62873455    -0.62873455
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      13.4477252140
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name              Td       
+ Group number             42
+ Group order              24
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08900
+    2 Stretch                  1     3                       1.08900
+    3 Stretch                  1     4                       1.08900
+    4 Stretch                  1     5                       1.08900
+    5 Bend                     2     1     3               109.47122
+    6 Bend                     2     1     4               109.47122
+    7 Bend                     2     1     5               109.47122
+    8 Bend                     3     1     4               109.47122
+    9 Bend                     3     1     5               109.47122
+   10 Bend                     4     1     5               109.47122
+ 
+ 
+            XYZ format geometry
+            -------------------
+     5
+ geometry
+ C                     0.00000000     0.00000000     0.00000000
+ H                    -0.62873455     0.62873455     0.62873455
+ H                     0.62873455    -0.62873455     0.62873455
+ H                    -0.62873455    -0.62873455    -0.62873455
+ H                     0.62873455     0.62873455    -0.62873455
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.05791  |     1.08900
+    3 H                |   1 C                |     2.05791  |     1.08900
+    4 H                |   1 C                |     2.05791  |     1.08900
+    5 H                |   1 C                |     2.05791  |     1.08900
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   109.47
+    2 H                |   1 C                |   4 H                |   109.47
+    2 H                |   1 C                |   5 H                |   109.47
+    3 H                |   1 C                |   4 H                |   109.47
+    3 H                |   1 C                |   5 H                |   109.47
+    4 H                |   1 C                |   5 H                |   109.47
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+
+
+ Summary of "b1" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b2" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b3" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b4" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b1" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b1" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
+
+
+         Total DFT energy =      -40.098721470454
+      One electron energy =      -79.817762448480
+           Coulomb energy =       32.731732491192
+    Exchange-Corr. energy =       -6.460416727190
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610713
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b2" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b2" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos
+   Time after variat. SCF:      0.7
+   Time prior to 1st pass:      0.7
+
+
+         Total DFT energy =      -40.098721474766
+      One electron energy =      -79.817417679667
+           Coulomb energy =       32.731340846306
+    Exchange-Corr. energy =       -6.460369855430
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610781
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b3" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b3" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos
+   Time after variat. SCF:      1.0
+   Time prior to 1st pass:      1.0
+
+
+         Total DFT energy =      -40.098721474784
+      One electron energy =      -79.817393093582
+           Coulomb energy =       32.731313156390
+    Exchange-Corr. energy =       -6.460366751616
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610778
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b4" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b4" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       25   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+
+         Total DFT energy =      -40.100836427564
+      One electron energy =      -79.804187567806
+           Coulomb energy =       32.702475992294
+    Exchange-Corr. energy =       -6.446850066076
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005618093
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 74, address 0x7fedf6985698:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7fedf6985700
+	index for client space:		17581915250195
+	total number of bytes:		268435568
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        25	        55
+	current total bytes		 268435568	         0
+	maximum total bytes		 273176464	  22512552
+	maximum total K-bytes		    273177	     22513
+	maximum total M-bytes		       274	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.6s     wall:        1.6s

QA/tests/ch5n_nbo/ch5n_nbo.nw

@@ -19,7 +19,12 @@ geometry
  H            .566733    1.075185    -.889981
  H           -.423217   -1.094815     .824662
  H           -.423217   -1.094815    -.824662
- symmetry c1
+# symmetry c1
+end
+
+scf
+ sym off
+ adapt off
 end
 
 task SCF energy

QA/tests/h2o2_fde/h2o2_fde.nw

@@ -1,7 +1,6 @@
 start dimer
   title "Water dimer DFT using fragment initial guess"
-  geometry print nocenter noautoz dimer
+  geometry print nocenter noautoz noautosym dimer
-  symmetry c1 tol 0.0
     O   -0.595   1.165  -0.048 
     H    0.110   1.812  -0.170 
     H   -1.452   1.598  -0.154 
@@ -9,14 +8,12 @@ start dimer
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
   end
-  geometry print nocenter noautoz h2o1 
+  geometry print nocenter noautoz noautosym h2o1 
-  symmetry c1 tol 0.0
     O   -0.595   1.165  -0.048
     H    0.110   1.812  -0.170
     H   -1.452   1.598  -0.154
   end
-  geometry print nocenter noautoz h2o2 
+  geometry print nocenter noautoz noautosym h2o2 
-  symmetry c1 tol 0.0
     O    0.724  -1.284   0.034
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
@@ -27,19 +24,26 @@ start dimer
   end
 
   set dft:no_prune true
+  dft
+   sym off
+   adapt off
+   grid xfine
+   tolerances tight
+   convergence energy 1d-9
+  end
 
   set geometry h2o1
-  dft; vectors input atomic output h2o1.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o1.movecs;  end
   task dft
 
   set geometry h2o2
-  dft; vectors input atomic output h2o2.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o2.movecs;  end
   task dft
 
   set geometry dimer
   dft
   vectors input fragment h2o1.movecs h2o2.movecs \
-          output dimer.movecs; tolerances tight; grid xfine;
+          output dimer.movecs; 
   end
   task dft
 
@@ -53,23 +57,23 @@ start dimer
   # Spin-paired Thomas Fermi
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-paired von Weisacker
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   unset dft:frozemb

QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw

@@ -0,0 +1,252 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_cytosine_cam_cdfit
+## 
+## This will test range-separated XC and charge density fitting by
+## propagating from a converged ground state in the absence of an
+## external field.  Since we are at a variational minimum, the dipole
+## moment and energy should be time-independent and consistent with
+## the DFT SCF values.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -px -c myrun.out cytosine.out
+## nw_rtparse -xdipole -py -c myrun.out cytosine.out
+## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
+## nw_rtparse -xenergy -c myrun.out cytosine.out
+##
+
+title "Cytosine CD fitting + CAM-B3LYP"
+
+memory 1800 mb
+
+start cytosine
+echo
+
+geometry "system" units angstroms noautosym nocenter noautoz
+  C     -0.21392   1.48233  -2.56453
+  C      1.70616   2.50220  -1.71935
+  C      2.22400   1.26962  -1.26854
+  C      1.47919   0.17758  -1.49356
+  H     -0.16957  -0.54127  -2.42952
+  H      2.00878   4.39665  -1.75063
+  H      3.23491   3.58949  -1.32727
+  H      3.09143   1.21549  -0.77806
+  H      1.72181  -0.74069  -1.17471
+  N      0.28958   0.27064  -2.13203
+  N      0.52437   2.60665  -2.33531
+  N      2.40270   3.63507  -1.53819
+  O     -1.30179   1.51461  -3.16181
+end
+
+set geometry "system"
+
+
+##
+## H, C, N, O: cc-pvdz
+##
+basis spherical
+H    S
+     13.0100000              0.0196850        
+      1.9620000              0.1379770        
+      0.4446000              0.4781480        
+H    S
+      0.1220000              1.0000000        
+H    P
+      0.7270000              1.0000000        
+C    S
+   6665.0000000              0.0006920             -0.0001460        
+   1000.0000000              0.0053290             -0.0011540        
+    228.0000000              0.0270770             -0.0057250        
+     64.7100000              0.1017180             -0.0233120        
+     21.0600000              0.2747400             -0.0639550        
+      7.4950000              0.4485640             -0.1499810        
+      2.7970000              0.2850740             -0.1272620        
+      0.5215000              0.0152040              0.5445290        
+C    S
+      0.1596000              1.0000000        
+C    P
+      9.4390000              0.0381090        
+      2.0020000              0.2094800        
+      0.5456000              0.5085570        
+C    P
+      0.1517000              1.0000000        
+C    D
+      0.5500000              1.0000000        
+N    S
+   9046.0000000              0.0007000             -0.0001530        
+   1357.0000000              0.0053890             -0.0012080        
+    309.3000000              0.0274060             -0.0059920        
+     87.7300000              0.1032070             -0.0245440        
+     28.5600000              0.2787230             -0.0674590        
+     10.2100000              0.4485400             -0.1580780        
+      3.8380000              0.2782380             -0.1218310        
+      0.7466000              0.0154400              0.5490030        
+N    S
+      0.2248000              1.0000000        
+N    P
+     13.5500000              0.0399190        
+      2.9170000              0.2171690        
+      0.7973000              0.5103190        
+N    P
+      0.2185000              1.0000000        
+N    D
+      0.8170000              1.0000000        
+O    S
+  11720.0000000              0.0007100             -0.0001600        
+   1759.0000000              0.0054700             -0.0012630        
+    400.8000000              0.0278370             -0.0062670        
+    113.7000000              0.1048000             -0.0257160        
+     37.0300000              0.2830620             -0.0709240        
+     13.2700000              0.4487190             -0.1654110        
+      5.0250000              0.2709520             -0.1169550        
+      1.0130000              0.0154580              0.5573680        
+O    S
+      0.3023000              1.0000000        
+O    P
+     17.7000000              0.0430180        
+      3.8540000              0.2289130        
+      1.0460000              0.5087280        
+O    P
+      0.2753000              1.0000000        
+O    D
+      1.1850000              1.0000000        
+end
+
+
+# ##
+# ## H, C, N, O: ahlrichs coulomb fitting
+# ##
+basis "cd basis"
+H    S
+      9.30813000E+00         0.03446618       
+      2.30671800E+00         0.12253380       
+H    S
+      7.52012000E-01         1.0000000        
+H    S
+      2.73978000E-01         1.0000000        
+H    P
+      2.03270400E+00         1.0000000        
+H    P
+      7.90252000E-01         1.0000000        
+H    D
+      2.01954800E+00         1.0000000        
+C    S
+      5.91553927E+02         0.31582020       
+      1.72117940E+02         0.87503863       
+      5.47992590E+01         2.30760524       
+C    S
+      1.89590940E+01         1.0000000        
+C    S
+      7.05993000E+00         1.0000000        
+C    S
+      2.79484900E+00         1.0000000        
+C    S
+      1.15863400E+00         1.0000000        
+C    S
+      4.94324000E-01         1.0000000        
+C    S
+      2.12969000E-01         1.0000000        
+C    P
+      3.27847358E-01         1.0000000        
+C    P
+      7.86833659E-01         1.0000000        
+C    P
+      1.97101832E+00         1.0000000        
+C    D
+      4.01330100E+00         1.0000000        
+C    D
+      1.24750500E+00         1.0000000        
+C    D
+      4.08148000E-01         1.0000000        
+C    F
+      9.00000000E-01         1.0000000        
+N    S
+      7.91076935E+02         0.41567506       
+      2.29450184E+02         1.14750694       
+      7.28869600E+01         3.01935767       
+N    S
+      2.51815960E+01         1.0000000        
+N    S
+      9.37169700E+00         1.0000000        
+N    S
+      3.71065500E+00         1.0000000        
+N    S
+      1.53946300E+00         1.0000000        
+N    S
+      6.57553000E-01         1.0000000        
+N    S
+      2.83654000E-01         1.0000000        
+N    P
+      4.70739194E-01         1.0000000        
+N    P
+      1.12977407E+00         1.0000000        
+N    P
+      2.83008403E+00         1.0000000        
+N    D
+      5.83298650E+00         1.0000000        
+N    D
+      1.73268650E+00         1.0000000        
+N    D
+      5.45242500E-01         1.0000000        
+N    F
+      1.82648000E+00         1.0000000        
+O    S
+      9.57843253E+02         0.56249624       
+      2.81967425E+02         1.49108985       
+      9.01998320E+01         3.86547733       
+O    S
+      3.11382990E+01         1.0000000        
+O    S
+      1.14937320E+01         1.0000000        
+O    S
+      4.48404900E+00         1.0000000        
+O    S
+      1.82350400E+00         1.0000000        
+O    S
+      7.60903000E-01         1.0000000        
+O    S
+      3.20292000E-01         1.0000000        
+O    P
+      6.14708863E-01         1.0000000        
+O    P
+      1.47530127E+00         1.0000000        
+O    P
+      3.69562968E+00         1.0000000        
+O    D
+      7.65267200E+00         1.0000000        
+O    D
+      2.21786800E+00         1.0000000        
+O    D
+      6.82337000E-01         1.0000000        
+O    F
+      2.19178082E+00         1.0000000        
+end
+
+
+##
+## CAM-B3LYP with tight convergence
+##
+## (no need for "direct" since coulomb part done with charge density fitting)
+##
+dft
+  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+  cam 0.33 cam_alpha 0.19 cam_beta 0.46
+  convergence density 1d-9
+  tolerances tight acccoul 10
+end
+task dft energy
+
+
+##
+## No excitation, just propagate a few steps with full checking and profiling
+##
+rt_tddft
+  tmax 1.0
+  dt 0.2
+
+  nchecks *
+  checklvl 3
+  nrestarts 0
+  prof
+end
+task dft rt_tddft

QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw

@@ -0,0 +1,115 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_tcne_spinkick
+## 
+## This tests open shell propagation and spin-dependent excitation
+## rules.  Here we excite the alpha spin with a positive kick, and the
+## beta spin with a negative kick.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out
+## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
+## nw_rtparse -xenergy -c myrun.out tcne.out
+## nw_rtparse -xS2 -c myrun.out tcne.out
+##
+
+title "Tetracyanoethylene anion"
+
+echo
+
+start tcne
+echo
+
+
+##
+## optimized with cc-pvdz/B3LYP
+##
+geometry "system" units angstroms noautosym nocenter noautoz
+ C    -1.77576486     0.66496556     0.00004199
+ N    -2.94676621     0.71379797     0.00004388
+ C    -0.36046718     0.62491168     0.00003506
+ C     0.36049301    -0.62492429    -0.00004895
+ C     1.77579907    -0.66504145    -0.00006082
+ N     2.94680364    -0.71382258    -0.00006592
+ C    -0.31262746    -1.87038951    -0.00011201
+ N    -0.85519492    -2.90926164    -0.00016331
+ C     0.31276207     1.87031662     0.00010870
+ N     0.85498782     2.90938919     0.00016857
+end
+
+set geometry "system"
+
+
+##
+## C, N: 6-31G
+##
+basis
+C    S
+   3047.5249000              0.0018347        
+    457.3695100              0.0140373        
+    103.9486900              0.0688426        
+     29.2101550              0.2321844        
+      9.2866630              0.4679413        
+      3.1639270              0.3623120        
+C    SP
+      7.8682724             -0.1193324              0.0689991        
+      1.8812885             -0.1608542              0.3164240        
+      0.5442493              1.1434564              0.7443083        
+C    SP
+      0.1687144              1.0000000              1.0000000        
+N    S
+   4173.5110000              0.0018348        
+    627.4579000              0.0139950        
+    142.9021000              0.0685870        
+     40.2343300              0.2322410        
+     12.8202100              0.4690700        
+      4.3904370              0.3604550        
+N    SP
+     11.6263580             -0.1149610              0.0675800        
+      2.7162800             -0.1691180              0.3239070        
+      0.7722180              1.1458520              0.7408950        
+N    SP
+      0.2120313              1.0000000              1.0000000        
+end
+
+charge -1
+
+dft
+  mult 2
+  odft
+  xc b3lyp
+end
+task dft energy
+
+
+##
+## Excite alpha and beta spins with different kick excitations.  Also
+## do full checking.
+##
+rt_tddft
+  tmax 5.0
+  dt 0.2
+
+  nrestarts 0
+  nchecks *
+  checklvl 3
+
+  field "ka"
+    type delta
+    polarization z
+    max 0.001
+    spin alpha
+  end
+
+  field "kb"
+    type delta
+    polarization z
+    max -0.001
+    spin beta
+  end
+
+  excite "system" with "ka"
+  excite "system" with "kb"
+end
+task dft rt_tddft
+

QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw

@@ -0,0 +1,30 @@
+echo
+title h2o
+start h2o
+geometry units bohr 
+symmetry c1
+    H -1.57866004 0.0  0.40931277
+    O  0.00000000 0.0 -0.81862553
+    H  1.57866004 0.0  0.40931277
+end  
+basis "ao basis"   
+  * library 6-31G   
+end
+dft 
+  xc slater 1.0 pw91lda 1.0 
+#  xc slater 1.0 pw91lda 1.0 hfexch 1d-8
+end 
+tddft
+ cis
+ nroots 10
+ algorithm 1
+ notriplet
+ civecs
+ grad
+   root 1
+ end
+end
+#set tddft:tdaloc .false.
+task tddft gradient
+task tddft gradient numerical
+

README.md

@@ -1,5 +1,5 @@
 <!---[![Build Status](https://img.shields.io/endpoint.svg?url=https%3A%2F%2Factions-badge.atrox.dev%2Fnwchemgit%2Fnwchem%2Fbadge%3Fref%3Dmaster&style=flat)](https://actions-badge.atrox.dev/nwchemgit/nwchem/goto?ref=master)--->
-[![NWChem_CI](https://img.shields.io/github/workflow/status/nwchemgit/nwchem/NWChem_CI)](https://github.com/nwchemgit/nwchem/actions)   
+[![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
 [![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total.svg)](https://github.com/nwchemgit/nwchem/releases)   

release.notes.7.2.0

@@ -0,0 +1,51 @@
+NWChem Version 7.2.0 Release Notes
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+Documentation available from the NWChem website at
+https://nwchemgit.github.io
+
+NWChem 7.2.0 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+NEW FUNCTIONALITY 
+
+Modules:  
+ Molecular GW with Gaussian basis 
+
+Interfaces:  
+ * Plumed
+ * Libxc  
+ * tblite   
+
+Compilation:
+Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)
+
+Solvation module:
+* COSMO updates   
+
+Gaussian DFT module:
+* New functionality: exact two-component relativistic Hamiltonian (X2C)
+* New functionality: Auxiliary Density Functional Theory (ADFT) XC method  
+* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
+* New DFT XC functionals
+ - r2SCAN0
+ - r2scan-D3 and rscan-D3
+ - n12-sx
+ - mn15 and mn15-l
+ - mn12-sx and mm12-l
+ - revm11
+ - wb97, wb97-d3 and wb97x
+ - r2SCAN, r2SCAN-L
+
+Basis set 
+* added autoaux fitting basis sets to libraries.bse
+* new "bse" input option
+
+
+   
+BUG FIXES/ENHANCEMENTS
+
+TBD

src/basis/bas_input.F

@@ -1135,11 +1135,13 @@ c     Now read the basis for this magical atom type in using
 c     the given tag
 c
  10   if (.not. inp_a(field)) field=' '
+#ifdef IGNORE_HEH
 c
 c     ignore spherical vs cartesian from bse for He/H
 c     since they do assign spherical when the other elements are cartesian
 c
       if (.not.inp_compare(.false., 'h', string(1:1))) then
+#endif
       if(read_sphere) then
          if (inp_compare(.false., 'spherical', field)) then
             if (.not. bas_set_spherical(basis, .true.))
@@ -1147,7 +1149,9 @@ c
      &           (' bas_set_spherical failed ',911, BASIS_ERR)
          endif
       endif
+#ifdef IGNORE_HEH
       endif
+#endif
       if (.not. inp_read()) call errquit
      $     ('bas_tag_lib: premature EOF', 0, INPUT_ERR)
 c     

src/config/makefile.h

@@ -19,7 +19,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.0.0
+RELEASE := 7.2.0
 
 #
 ifndef NWCHEM_TOP
@@ -243,10 +243,10 @@ endif
 # specified below.  Use of MPI requires substituting the tcgmsg-mpi
 # wrapper for the normal tcgmsg library.
 # the 2 following environmental variables are need for linking
-# LIBMPI - represents the name of mpi library (with -l)
+# NWLIBMPI - represents the name of mpi library (with -l)
-# MPI_LIB - represents the path to the mpi library
+# NWMPI_LIB - represents the path to the mpi library
-#LIBMPI =  -lmpich
+#NWLIBMPI =  -lmpich
-#MPI_LIB= /usr/local/lib
+#NWMPI_LIB= /usr/local/lib
 
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
@@ -292,9 +292,6 @@ ifdef BUILD_SCALAPACK
         $(error )
     endif
 
-    ifndef SCALAPACK_SIZE
-        SCALAPACK_SIZE=8
-    endif
     SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack
 endif
 
@@ -317,15 +314,6 @@ ifdef BUILD_ELPA
 endif
 
 
-ifdef BUILD_MPICH
-    NW_CORE_SUBDIRS += libext
-    PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
-    MPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-    MPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-    LIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-    LIBMPI	+= $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null)
-endif
-
 
 ifndef EXTERNAL_GA_PATH
     NW_CORE_SUBDIRS += tools
@@ -2456,12 +2444,12 @@ ifneq ($(TARGET),LINUX)
 #
                 ifeq ($(_IFCV15ORNEWER), Y)
 		  IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3)
-                ifeq ($(IFORTVER),2021.7.0)
+#                ifeq ($(IFORTVER),2021.7.0)
-                   $(info     )
+#                   $(info     )
-                   $(info     ifort 2021.7.0 not validated)
+#                   $(info     ifort 2021.7.0 not validated)
-                   $(info     )
+#                   $(info     )
-                   $(error )
+#                   $(error )
-                endif
+#                endif
 #                   fpp seems to get lost with ifort 15 in the offload bit
 #                   only use EXPLICITF for offload because otherwise we want debugging to be easy
 #                   FOPTIONS +=  -Qoption,fpp,-P -Qoption,fpp,-c_com=no  -allow nofpp_comments 
@@ -3317,7 +3305,7 @@ ifeq ($(BUILDING_PYTHON),python)
 
     ifndef GOT_PYTHONCONFIG	  
         PYMAJOR:=$(word 1, $(subst ., ,$(PYTHONVERSION)))
-        errorpythonconfig:$
+        errorpythonconfig:
 	    $(info )
 	    $(info python-config not found in your PATH)
 	    $(info Please install the packages)
@@ -3455,14 +3443,6 @@ else
     CORE_LIBS += $(BLASOPT)
 endif
 
-ifdef NWCHEM_LINK_CUDA
-    ifeq ($(_FC),pgf90)
-       CORE_LIBS += -acc -cuda -cudalib=cublas
-    endif
-    ifeq ($(_FC),gfortran)
-       CORE_LIBS +=  -fopenacc -lcublas
-    endif
-endif
 
 
 ifdef BLASOPT
@@ -3532,39 +3512,91 @@ endif
 ifdef USE_MPI 
     #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
     ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
-        LIBMPI =
+        NWLIBMPI =
-        MPI_INCLUDE =
+        NWMPI_INCLUDE =
-        MPI_LIB =
+        NWMPI_LIB =
-    else
+    else ifdef BUILD_MPICH
+        NW_CORE_SUBDIRS += libext
+        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+        NWLIBMPI	+= $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null)
+    else ifdef FORCE_MPI_ENV
         ifndef MPI_INCLUDE
-            # check if mpif90 is present
+            errormpi1:
-            MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+                $(info )
-            ifeq ($(MPIF90YN),mpif90notfound)
+                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
-                errormpif90:
+                $(info )
-	            $(info )
+                $(error )
-	            $(info mpif90 not found. Please add its location to PATH)
+        else
-	            $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+            NWMPI_INCLUDE = $(MPI_INCLUDE)
-	            $(info )
-            endif
-            MPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
         endif
         ifndef MPI_LIB
-            MPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+            errormpi2:
-        endif
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_LIB not set)
+                $(info )
+                $(error )
+        else
+           NWMPI_LIB = $(MPI_LIB)
+	endif
         ifndef LIBMPI
-            LIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+            errormpi3:
+                $(info )
+                $(info FORCE_MPI_ENV set but LIBMPI not set)
+                $(info )
+                $(error )
+        else
+           NWLIBMPI = $(LIBMPI)
+	endif
+    else
+        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
+	    ifndef FORCE_MPI_ENV
+                ifdef LIBMPI
+                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_LIB
+                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
+ 	        endif
+                ifdef MPI_INCLUDE
+                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
+ 	        endif
+	    endif
+	endif
+        # check if mpif90 is present
+        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        ifeq ($(MPIF90YN),mpif90notfound)
+            errormpif90:
+                $(info )
+                $(info mpif90 not found. Please add its location to PATH)
+                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+                $(info )
+                $(error )
         endif
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
 
-    ifdef MPI_LIB 
+    ifdef NWMPI_INCLUDE
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(MPI_LIB))
+      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+    endif
+    ifdef NWMPI_LIB 
+        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
     endif 
     ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(LIBMPI) 
+        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
     else
-        CORE_LIBS += $(LIBMPI) 
+        CORE_LIBS += $(NWLIBMPI) 
     endif
 else 
+    errornousempi:
+        $(info )
+        $(info please set the env. variable USE_MPI)
+        $(info and provide a working MPI installation)
+        $(info )
+        $(error )
     ifdef OLD_GA
       CORE_LIBS += -ltcgmsg 
     else
@@ -3612,9 +3644,9 @@ ifdef USE_LIBXC
 endif
 
 # we use an external libxc library out of LIBXC_DIR
-ifdef LIBXC_DIR
+ifdef LIBXC_LIB
     DEFINES += -DUSE_LIBXC
-    EXTRA_LIBS += -L$(LIBXC_DIR)/lib
+    EXTRA_LIBS += -L$(LIBXC_LIB)
     EXTRA_LIBS += -lxcf03 -lxc
 endif
 
@@ -3737,6 +3769,7 @@ ifdef TCE_OPENACC
         FOPTIONS += -acc
         LDOPTIONS += -acc
     endif
+    NWCHEM_LINK_CUDA=1
 endif
 
 ifndef HIP
@@ -3753,6 +3786,15 @@ ifdef USE_F90_ALLOCATABLE
     DEFINES += -DUSE_F90_ALLOCATABLE
 endif
 
+ifdef NWCHEM_LINK_CUDA
+    ifeq ($(_FC),pgf90)
+       CORE_LIBS += -acc -cuda -cudalib=cublas
+    endif
+    ifeq ($(_FC),gfortran)
+       CORE_LIBS +=  -fopenacc -lcublas
+    endif
+endif
+
 ifdef GWCMPLX
   ifdef GWEN
     errorgw:
@@ -3884,8 +3926,24 @@ ifeq ($(shell echo $(BLASOPT) |awk '/lblas/ {print "Y"; exit}'),Y)
     DEFINES += -DBLAS_NOTHREADS
 endif
 
-ifndef BLAS_SIZE
+ifneq ($(or $(SCALAPACK),$(SCALAPACK_LIB)),)
-    LIB_DEFINES += -DUSE_INTEGER8
+   ifndef SCALAPACK_SIZE
+      $(info     )
+      $(info You must set)
+      $(info SCALAPACK_SIZE)
+      $(info )
+      $(error )
+   endif
+endif
+ifneq ($(or $(BLASOPT),$(BLAS_LIB)),)
+   ifndef BLAS_SIZE
+      $(info     )
+      $(info You must set)
+      $(info BLAS_SIZE)
+      $(info see https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries)
+      $(info )
+      $(error )
+   endif
 endif
 ifeq ($(BLAS_SIZE),8)
     LIB_DEFINES += -DUSE_INTEGER8

src/ddscf/int_dip_ga.F

@@ -18,6 +18,11 @@
       integer ijshell, ilo, ihi, jlo, jhi
       integer l_buf, l_scr
       integer k_buf, k_scr
+      logical do_mirr
+      logical util_mirrmat
+      external util_mirrmat
+      integer g_x_mirr,g_y_mirr,g_z_mirr
+      integer g_x_org,g_y_org,g_z_org
 !
       double precision center(3)
 !
@@ -27,6 +32,34 @@
       call ga_zero(g_x)
       call ga_zero(g_y)
       call ga_zero(g_z)
+      g_x_mirr=0
+      g_y_mirr=0
+      g_z_mirr=0
+      do_mirr=util_mirrmat(1,g_x,g_x_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_y,g_y_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_z,g_z_mirr,
+     D     .false., .true.)
+      if(do_mirr) then
+         g_x_org=g_x
+         g_x=g_x_mirr
+         g_y_org=g_y
+         g_y=g_y_mirr
+         g_z_org=g_z
+         g_z=g_z_mirr
+            
+      else
+         if(g_x_mirr.ne.0) then
+            if(.not.ga_destroy(g_x_mirr))call errquit(
+     $           'could not destroy mirrx handle',1, GA_ERR)
+         endif
+         if(g_y_mirr.ne.0) then
+            if(.not.ga_destroy(g_y_mirr))call errquit(
+     $           'could not destroy mirry handle',1, GA_ERR)
+         endif
+      endif
+
       if(oscfps) call pstat_on(ps_int_dip)
 !
 !     grab basis set info type stuff
@@ -65,7 +98,8 @@
 !
 !     get the integrals we want
 !
-               call int_mpole(ibas, ishell, jbas, jshell,
+!               call int_mpole(ibas, ishell, jbas, jshell,
+               call int_mpole(jbas, jshell, ibas, ishell,
      $              1,
      $              center,
      $              mscratch, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
@@ -84,6 +118,20 @@
       if(.not.MA_pop_stack(l_buf))
      $   call errquit('int_dip_ga:pop failed',0, MA_ERR)
 !
+      if (do_mirr) then
+         g_x=g_x_org
+         call util_mirrmerge(g_x_mirr,g_x)
+         if(.not.ga_destroy(g_x_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+         g_y=g_y_org
+         call util_mirrmerge(g_y_mirr,g_y)
+         if(.not.ga_destroy(g_y_mirr))call errquit(
+     $        'could not destroy g_y_mirr handle',1, GA_ERR)
+         g_z=g_z_org
+         call util_mirrmerge(g_z_mirr,g_z)
+         if(.not.ga_destroy(g_z_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+      endif
       call ga_sync()
 !
       if (util_print('multipole', print_debug)) then
@@ -101,15 +149,16 @@
       implicit none
 #include "global.fh"
       integer g_x, g_y, g_z, ilo, ihi, jlo, jhi
-      double precision buf(jlo:jhi,3,ilo:ihi)
+!      double precision buf(jlo:jhi,3,ilo:ihi)
+      double precision buf(ilo:ihi,3,jlo:jhi)
       integer i, j
-      do i = ilo,ihi
+c      do i = ilo,ihi
          do j = jlo, jhi
-            call ga_put(g_x,i,i,j,j,buf(j,1,i),1)
+            call ga_put(g_x,ilo,ihi,j,j,buf(ilo,1,j),1)
-            call ga_put(g_y,i,i,j,j,buf(j,2,i),1)
+            call ga_put(g_y,ilo,ihi,j,j,buf(ilo,2,j),1)
-            call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
+            call ga_put(g_z,ilo,ihi,j,j,buf(ilo,3,j),1)
          end do
-      end do
+c      end do
       end
 
       subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz,

src/ddscf/movecs_pr_anal.F

@@ -249,7 +249,8 @@ c
 c     create a global array to store x, y, z and x^2, y^2, z^2 for each AO
 c
       if (.not. ga_create(mt_dbl, 6*nbf, nbf, 'GXLM',
-     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+c     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+     $     nbf,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
      &       GA_ERR)
 c
 c     compute dipoles and quadrupole components for each AO
@@ -301,6 +302,7 @@ c
 #include "geom.fh"
 #include "stdio.fh"
 #include "util_params.fh"
+#include "util.fh"
 c     
       integer basis             ! [input] basis 
       double precision center(3) ! [input] the expansion center
@@ -318,6 +320,9 @@ c
       integer ilo, ihi, jlo, jhi, idim, jdim, ind, i, j, l, ioff
       integer l_scr, k_scr, l_mp, k_mp
       integer lmax              ! Maximum value of L = 2
+      integer clo, chi, rlo, rhi
+      integer type, dim1, dim2
+      logical doloop, oprint
 c
       if (.not. bas_geom(basis, geom)) call errquit
      $     ('multipole: bad basis', 0, BASIS_ERR)
@@ -349,11 +354,30 @@ c
      &     call errquit('xlm_pole: cannot allocate scratch', maxscr,
      &       MA_ERR)
 c     
+      call ga_distribution(g_xlm,
+     .     ga_nodeid(), rlo, rhi, clo, chi)
+      doloop=.not.(rlo.eq.0.and.rhi.eq.-1.and.clo.eq.0.and.chi.eq.-1)
+      call ga_inquire(g_xlm, type, dim1, dim2)
+      oprint=(ga_nodeid() .eq. 0 .and. 
+     $     util_print('debug_xlm_make', print_debug))
+      if(oprint) then
+         write(luout,*) ' dim1 dim2 ',dim1,dim2
+         write(luout,*) ' rlo rhi ',rlo,rhi
+         write(luout,*) ' clo chi ',clo,chi
+      endif
       call ga_zero(g_xlm)
+       nproc=0
+       if(doloop) nproc=1
+       call ga_igop(65536,nproc,1,'+')
+       if(oprint) then
+          write(luout,*) ' using ',nproc,
+     C      ' nodes out of ',ga_nnodes()
+          call util_flush(6)
+       endif
 c
+      if (doloop) then
       ijshell = -1
       me = ga_nodeid()
-      nproc = ga_nnodes()
       do ishell = 1, nshell
          if (.not. bas_cn2bfr(basis, ishell, ilo, ihi)) call errquit
      &        ('xlm_pole: bas_cn2bfr failed for basis', basis,
@@ -429,6 +453,7 @@ c
          end do
       end do
 c
+      endif
       call ga_sync
 c
 c      write(LuOut,*) ' THE AO MPOLES '

src/esp/esp_plt.F

@@ -8,7 +8,9 @@ c
 #include "esp_common.fh"
 #include "global.fh"
 #include "msgids.fh"
+#include "geom.fh"
 #include "util.fh"
+#include "errquit.fh"
 c
       real*8 x(3,natoms),q(ndim,4)
       real*8 g(*)
@@ -83,6 +85,7 @@ c
 c
       call util_file_name('xyz',.false.,.false.,xyzfil)
       open(unit=lfnxyz,file=xyzfil,form='formatted',status='unknown')
+#if 0      
       write(lfnxyz,2000) natoms
  2000 format('* Coordinates in XYZ format',/,i5)
       do 5 i=1,natoms
@@ -90,6 +93,11 @@ c
      + (10.0d0*cau2nm*x(j,i),j=1,3),q(i,4)
  2001 format(a,t3,4f12.6)
     5 continue
+#else
+      if(.not.geom_print_xyz(igeom, lfnxyz))
+     A     call errquit(' failed geom_print_xyz',
+     E     0, GEOM_ERR)
+#endif      
       close(lfnxyz)
       endif
 c

src/geom/GNUmakefile

@@ -38,7 +38,7 @@ include ../config/makelib.h
             FOPTIMIZE += -O0
     endif
   endif
-  ifeq ($(FC),ifort)
+  ifeq ($(_FC),ifort)
             FOPTIONS += -save
   endif
   ifeq ($(_FC),xlf)

src/libext/elpa/build_elpa.sh

@@ -9,7 +9,6 @@ SHORTVERSION=2021.11.001
 VERSION=new_release_2021.11.001
 #https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz
 echo mpif90 is `which mpif90`
-export ARFLAGS=rU
 if [ -f  elpa-${VERSION}.tar.gz ]; then
     echo "using existing"  elpa-${VERSION}.tar.gz
 else
@@ -21,8 +20,14 @@ tar xzf elpa-${VERSION}.tar.gz
 ln -sf elpa-${VERSION} elpa
 cd elpa
 UNAME_S=$(uname -s)
+if [[ ${UNAME_S} == Linux ]]; then
+    export ARFLAGS=rU
+fi
 if [[ ${UNAME_S} == Darwin ]]; then
-    export FORTRAN_CPP=$(find  /usr/local/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
+if [[  -z "$HOMEBREW_PREFIX" ]]; then
+    HOMEBREW_PREFIX=/usr/local
+fi
+    export FORTRAN_CPP=$(find  "$HOMEBREW_PREFIX"/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
     if ! [ -x "$(command -v $FORTRAN_CPP)" ]; then
 	echo
 	echo cpp from gcc homebrew missing
@@ -153,7 +158,11 @@ fi
 
 if [ ! -f  configure ]; then
     sh ./autogen.sh
-fi    
+fi
+# patch affinity
+rm -f check_thread_affinity.patch
+wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch
+patch -p2 -s -N < check_thread_affinity.patch
 mkdir -p build
 cd build
 if [[ !  -z "${BUILD_SCALAPACK}" ]]; then
@@ -197,7 +206,7 @@ unset SCALAPACK_FCFLAGS
 unset SCALAPACK_LDFLAGS
 echo mpif90 is `which mpif90`
 echo MPIF90 is "$MPIF90"
-    make V=1 -j1 FC=$MPIF90 CC=$MPICC -l0.0001
+    make V=0 -j1 FC=$MPIF90 CC=$MPICC -l0.0001
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "Elpa compilation failed"

src/libext/libxc/GNUmakefile

@@ -6,7 +6,7 @@
 include ../../config/makefile.h
 
 install/lib/libxc.a:
-	./build_libxc.sh 
+	./build_libxc.sh $(LIBXC_VERSION)
 
 LIB_TARGETS += libxc
 

src/libext/libxc/build_libxc.sh

@@ -7,14 +7,25 @@ check_tgz() {
     [ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1
     echo $myexit
 }
-
+if [ $# -eq 0 ];  then
-VERSION=5.2.2
+    VERSION=6.1.0
+else
+    VERSION=$1
+fi
+VERSION_MAJOR=$(echo $VERSION | cut -d . -f 1)
+if [[ "$VERSION_MAJOR" -lt 4 ]]; then
+    echo
+    echo "LIBXC unsupported version " "$VERSION"
+    echo "please use 4.0.0 and later versions"
+    echo
+    exit  1
+fi
 TGZ=libxc-${VERSION}.tar.gz
 if [ `check_tgz $TGZ` == 1 ]; then
     echo "using existing $TGZ"
 else
     echo "downloading $TGZ"
-    curl -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
+    curl -sS -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
     if [ `check_tgz $TGZ` != 1 ]; then
 	rm -f libxc-${VERSION}.tar.gz
 	curl -L https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/${VERSION}.tar.gz -o $TGZ
@@ -78,7 +89,7 @@ fi
 
 cd libxc
 # patch pk09 to avoid compiler  memory problems
-patch -p0 -N < ../pk09.patch
+#patch -p0 -N < ../pk09.patch
 mkdir -p build
 cd build
 if [[ -z "${NWCHEM_TOP}" ]]; then
@@ -100,8 +111,16 @@ else
     fcflags=" "
 fi
 rm -rf libxc/build
+if [[ "${USE_HWOPT}" == "n" ]]; then
+    enable_xhost_flag=OFF
+else
+    enable_xhost_flag=ON
+fi
+
 $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
 $CMAKE  -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
+-DENABLE_XHOST="$enable_xhost_flag" \
+-DENABLE_FORTRAN03=ON \
 -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release ..
 
 make -j4 | tee make.log

src/libext/openblas/build_openblas.sh

@@ -65,8 +65,10 @@ if [[ "${NWCHEM_TARGET}" == "LINUX" ]]; then
 else
   binary=64
 fi
-if [ -n "${USE_DYNAMIC_ARCH}" ]; then
+if [[ -n "${USE_DYNAMIC_ARCH}" ]] || [[ "${USE_HWOPT}" == "n" ]]; then
-    FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
+    if [[ "$arch" == "x86_64" ]]; then
+	FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
+    fi
 fi
 #cray ftn wrapper
 if [[ ${FC} == ftn ]]; then
@@ -136,10 +138,21 @@ elif  [[ -n ${FC} ]] && [[ "${FC}" == "ifort" ]] || [[ "${FC}" == "ifx" ]]; then
     LAPACK_FPFLAGS_VAL=" -fp-model source -O2 -g "
 else
 	#assuming gfortran
+    FORCETARGET+=' F_COMPILER=GFORTRAN '
     LAPACK_FPFLAGS_VAL=" "
         if [[ ${BLAS_SIZE} == 8 ]]; then
-	    LAPACK_FLAGS_VAL+=" -fdefault-integer-8"
+           LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
-	fi
+       fi
+fi
+if  [[ -n ${CC} ]] && [[ "${CC}" == "amdclang" ]]; then
+    let VERSIONEQ15=$(expr `${CC} -dM -E - < /dev/null 2> /dev/null|egrep 15|grep __clang_major__ |cut  -d ' ' -f 3 ` \= 15)
+    if [[ ${VERSIONEQ15} == 1 ]]; then
+       echo "amdclang 15 buggy. reduced optimization to O1"
+       FORCETARGET+=' COMMON_OPT=-O1'
+    fi
+fi
+if [[   -z "${FC}" ]]; then
+    FC=gfortran
 fi
 if [[   -z "${CC}" ]]; then
     CC=cc
@@ -179,6 +192,13 @@ else
     THREADOPT="1"
     MYNTS="128"
 fi
+# cross compilation
+GOTMINGW64=$("$CC" -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+if [[ "${GOTMINGW64}" == "1" ]]; then
+    FORCETARGET+=HOSTCC=\"gcc\"
+    THREADOPT="0"
+    MYNTS="1"
+fi
 
 #we want openblas to use pthreads and not openmp.
 #but NWChem and OpenBLAS both use USE_OPENMP
@@ -187,7 +207,8 @@ if [[  ! -z "${USE_OPENMP}" ]]; then
     unset USE_OPENMP
     NWCHEM_USE_OPENMP=1
 fi
-echo make $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib -j4
+echo FC is $FC
+echo make FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib -j4
 echo
 echo OpenBLAS compilation in progress
 echo output redirected to libext/openblas/OpenBLAS/openblas.log
@@ -195,7 +216,7 @@ echo
 if [[ ${_FC} == xlf ]]; then
  make FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
 else
- make $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
+ make FC=$FC $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib -j4 >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
     tail -500 openblas.log

src/libext/scalapack/build_scalapa.sh

@@ -193,6 +193,9 @@ echo MPICH_CC is "$MPICH_CC"
 if [[  -z "$I_MPI_F90"   ]] ; then
     export I_MPI_F90="$FC"
 fi
+if [[  -z "$I_MPI_CC"   ]] ; then
+    export I_MPI_CC="$CC"
+fi
 echo I_MPI_F90 is "$I_MPI_F90"
 if [[  -z "$PE_ENV"   ]] ; then
     #check if mpif90 and FC are consistent

src/mp2_grad/mp2_back_transform.F

@@ -55,7 +55,8 @@ c
       integer l_c_t, k_c_t
       integer l_act, k_act, l_actsh, k_actsh
       integer twopdmunit
-      integer junk, ninseg, ierr, i, j, ish, ishlo, ishhi, shmax, tdim
+      integer junk(2), ninseg, ierr, i, j, ish, ishlo, ishhi, shmax,
+     t     tdim
       integer nsh, natoms, nactive, nblock
 c
       integer k_scr, l_scr, k_lab, l_lab, k_eri, l_eri, leneri, lenscr
@@ -482,10 +483,6 @@ c
          else
             call ga_copy(g_buf_trans,g_buf)
          endif
-cc      call ga_print(g_buf_trans)
-cc      call ga_print(g_buf)
-c               call ga_sync()
-c         call ga_mask_sync(.true.,.false.)
          call ga_sync()
 c     
 c     Now have locally (a,1:nbfpairlocal).  Loop thru local shell pairs
@@ -524,7 +521,6 @@ c
             ptr = ptr + count*(oseg_hi-oseg_lo+1)
          end do
 c     
-cedo         call ga_mask_sync(.true.,.false.)
          call ga_sync
 c     
       end do                    ! End of i
@@ -1158,27 +1154,12 @@ c     check for boundaries of buff()
                write(6,*) ga_nodeid(),' i_1.gt.ihi ',i_1,ihi
                call errquit(' mp2copybck: i boundary passed ',0,0)
             endif
-#if 0
-            call ga_get(g_a_trans,i_0,i_1,
-     A           jlo,jhi,buff(i_0,jlo),i_ld)
-#else
             call ga_get(g_a_trans,i_0,i_1,
      A           jlo,jhi,buff,i_ld)
             call ga_put(g_a, i_0, i_1, jlo, jhi, buff, i_ld)
-#endif
          enddo
       endif
 c     everybody needs to have the buffer filled
       call ga_sync()
-cold      if(dowork) call ga_put(g_a, ilo, ihi, jlo, jhi, buff, ihi-ilo+1)
-      call ga_sync()
-#if 0
-      call ga_sync()
-      tr=ga_ddot(g_a,g_a)
-      tr_tr=ga_ddot(g_a_trans,g_a_trans)
-      if(abs(tr-tr_tr).gt.1d-6)then
-         if(ga_nodeid().eq.0)write(6,*) 'tr ',tr,' tr_tr ',tr_tr
-      endif
-#endif
       return
       end

src/mp2_grad/mp2_energy.F

@@ -717,6 +717,10 @@ c
             endif
          endif
          call pstat_on(ps_laifock)
+         if (doprint) then
+            write(6,111) ' Start laifock', util_wallsec()
+            call util_flush(6)
+         end if
          call mp2_lai_fock_uhf_prepar(
      $        g_p_ab_a,g_p_ab_b,g_p_ij_a,g_p_ij_b,
      $        noa,nob,nva,nvb,g_tmpa, g_tmpb,nmo)
@@ -725,6 +729,10 @@ c
      $        noa,nob,nva,nvb,g_lai_a,g_lai_b,rtdb,tol2e_fock)
          call mp2_lai_fock_uhf_tidy(g_tmpa, g_tmpb)
          call pstat_off(ps_laifock)
+         if (doprint) then
+            write(6,111) ' Done laifock', util_wallsec()
+            call util_flush(6)
+         end if
 c
          if (omatrix) then
             call ga_print(g_lai_a)
@@ -782,11 +790,20 @@ c
          if(.not.ga_create(mt_dbl,nmo,nmo,'tot beta dens',nmo,0,
      $        g_p_tot_b))call errquit(
      $        'mp2_energy: ga_create failed',0, GA_ERR)
-c     
+c
+         if (doprint) then
+            write(6,111) ' Start make_tot_dens', util_wallsec()
+            call util_flush(6)
+         end if
+         
          call mp2_make_tot_dens(g_p_ij_a,g_p_ij_b,g_p_ab_a,g_p_ab_b,
      $        g_rhs,g_p_tot_a,g_p_tot_b,noa,nva,nob,nvb,nbf,nmo,
      $        int_mb(k_map_a), int_mb(k_map_b),
      $        g_vecs_a,g_vecs_b,basis,scftype)
+         if (doprint) then
+            write(6,111) ' Done make_tot_dens', util_wallsec()
+            call util_flush(6)
+         end if
 c
          if (otrace) then
             call mp2_print_trace_norm(g_p_tot_a,'g_p_tot_a',nmo)
@@ -931,6 +948,7 @@ c
       endif
 c     
       call ga_sync
+ 111  format(a,' at ', f10.1,'s')
 c     
       end
       subroutine mp2_print_trace_norm(g, text, n)

src/mp2_grad/mp2_make_dip_mom.F

@@ -22,6 +22,8 @@ c
       double precision mp2y, scfy
       double precision mp2z, scfz
       double precision ndip(3)
+      logical ga_create_atom_blocked
+      external ga_create_atom_blocked
       integer geom
 c
       if (.not. bas_cando_mpoles(basis)) return
@@ -31,15 +33,9 @@ c
 c
 c     Generate dipole integrals
 c
-*ga:1:0
+      g_x = ga_create_atom_blocked(geom, basis,'ao integs x')
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs x ',
+      g_y = ga_create_atom_blocked(geom, basis,'ao integs y')
-     $     0,0,g_x)) call errquit('mp2_dipole: ga',0, GA_ERR)
+      g_z = ga_create_atom_blocked(geom, basis,'ao integs z')
-*ga:1:0
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs y ',
-     $     0,0,g_y)) call errquit('mp2_dipole: ga',0, GA_ERR)
-*ga:1:0
-      if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs z',
-     $     0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR)
 c
       call int_init(rtdb,1,basis)
       call int_dip_ga(basis, basis, g_x, g_y, g_z)
@@ -48,8 +44,7 @@ c
 c     Generate SCF AO density
 c
 *ga:1:0
-      if(.not.ga_create(mt_dbl, nbf, nbf,' AO density  ',
+      g_dens = ga_create_atom_blocked(geom, basis,'ao density')
-     $     0,0,g_dens)) call errquit('mp2_dipole: ga',0, GA_ERR)
       call ga_dgemm('n', 't', nbf, nbf, noa, 1.0d0, g_vecs_a,
      $     g_vecs_a, 0.0d0, g_dens)
       call ga_dgemm('n', 't', nbf, nbf, nob, 1.0d0, g_vecs_b,
@@ -62,8 +57,7 @@ c
 c     Form the MP2 AO density
 c
 *ga:1:0
-      if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch))
+      g_scratch = ga_create_atom_blocked(geom, basis,'scratch')
-     $     call errquit('mp2_grad: scratch',1, GA_ERR)
       call ga_dgemm('n','t',nmo,nbf,nmo,1.0d0,g_p_tot_a,g_vecs_a,
      $     0.0d0,g_scratch)
       call ga_dgemm('n','n',nbf,nbf,nmo,1.0d0,g_vecs_a,g_scratch,

src/mp2_grad/mp2_make_tot_dens.F

@@ -26,6 +26,8 @@
       character*256 p_a_ao
       character*256 p_b_ao
       integer base
+      integer l_buf,k_buf
+      integer ilo,ihi,jlo,jhi,dowork
 c     
       call util_file_name('p_a_ao',.true.,.true.,p_a_ao)
       call util_file_name('p_b_ao',.true.,.true.,p_b_ao)
@@ -48,22 +50,48 @@ c$$$  call ga_put(g_p_tot_a,i,i,a+noa,a+noa,temp,1)
 c$$$  end do
 c$$$  end do
 c     
+      call ga_distribution(g_p_tot_a, ga_nodeid(), 
+     T     ilo, ihi, jlo, jhi)
+c     check if distrib by columns
+      if ((ilo.eq.0).and.(ihi.eq.-1))  then
+         dowork=0
+      else
+         if(ilo.ne.1.and.ihi.ne.nmo) call
+     R        errquit(' mp2maketotdens bug ',0,0)
+         dowork=1
+      endif
       ioff = 0
-      do i = 1+ga_nodeid(),noa,ga_nnodes() ! Loop thru SCF order
+      if(dowork.eq.1) then
+      do i = 1,noa
+         ii = map_a(i)
+         if(ii.ge.jlo.and.ii.le.jhi) then
          do a = 1,nva
-            ii = map_a(i)
             aa = map_a(a+noa)-noa
             ia = ioff+a+(i-1)*nva
             call ga_get(g_rhs,ia,ia,1,1,xx,1)
             call ga_put(g_p_tot_a,aa+noa,aa+noa,ii,ii,xx,1)
             call ga_put(g_p_tot_a,ii,ii,aa+noa,aa+noa,xx,1)
          end do
+         endif
       end do
-c     
+      if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket',
-      call ga_copy_patch('n',g_p_ij_a,1,noa,1,noa,g_p_tot_a,
+     $     l_buf, k_buf)) call errquit
-     $     1,noa,1,noa)
+     $     ('mp2: insufficient memory : bug ', nmo, MA_ERR)
-      call ga_copy_patch('n',g_p_ab_a,1,nva,1,nva,g_p_tot_a,
+
-     $     noa+1,nmo,noa+1,nmo)
+      do i=jlo,jhi
+         if(i.le.noa) then
+            call ga_get(g_p_ij_a,1,noa,i,i,dbl_mb(k_buf),noa)
+            call ga_put(g_p_tot_a,1,noa,i,i,dbl_mb(k_buf),noa)
+         else
+            call ga_get(g_p_ab_a,1,nva,i-noa,i-noa,dbl_mb(k_buf),nva)
+            call ga_put(g_p_tot_a,noa+1,nmo,i,i,dbl_mb(k_buf),nva)
+         endif
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2: pop_stack failed ', nmo, MA_ERR)
+      endif
+      call ga_mask_sync(.true.,.false.)
+      call ga_sync()
 c     
       if (scftype .eq. 'UHF') then
          base = (nva*noa)
@@ -71,15 +99,18 @@ c
          base = 0               ! Alpha is the same as beta
       end if
       ioff = base
-      do i = 1+ga_nodeid(),nob,ga_nnodes() ! Loop thru SCF order
+      if (dowork.eq.1) then
+      do i = 1,nob
+         ii = map_b(i)
+         if(ii.ge.jlo.and.ii.le.jhi) then
          do a = 1,nvb
-            ii = map_b(i)
             aa = map_b(a+nob)-nob
             ia = ioff+a+(i-1)*nvb
             call ga_get(g_rhs,ia,ia,1,1,xx,1)
             call ga_put(g_p_tot_b,aa+nob,aa+nob,ii,ii,xx,1)
             call ga_put(g_p_tot_b,ii,ii,aa+nob,aa+nob,xx,1)
          end do
+         endif
       end do
 c$$$  call ga_copy_patch('n',g_rhs,base+1,base+(nvb*nob),
 c$$$  $     1,1,g_p_tot_b,nob+1,nmo,1,nob)
@@ -90,11 +121,25 @@ c$$$  call ga_get(g_rhs,indx,indx,1,1,temp,1)
 c$$$  call ga_put(g_p_tot_b,i,i,a+nob,a+nob,temp,1)
 c$$$  end do
 c$$$  end do
-c     
+c
-      call ga_copy_patch('n',g_p_ij_b,1,nob,1,nob,g_p_tot_b,
+      if (.not. ma_push_get(mt_dbl, nmo, 'mp2: maket',
-     $     1,nob,1,nob)
+     $     l_buf, k_buf)) call errquit
-      call ga_copy_patch('n',g_p_ab_b,1,nvb,1,nvb,g_p_tot_b,
+     $     ('mp2: insufficient memory : bug ', nmo, MA_ERR)
-     $     nob+1,nmo,nob+1,nmo)
+
+      do i=jlo,jhi
+         if(i.le.nob) then
+            call ga_get(g_p_ij_b,1,nob,i,i,dbl_mb(k_buf),nob)
+            call ga_put(g_p_tot_b,1,nob,i,i,dbl_mb(k_buf),nob)
+         else
+            call ga_get(g_p_ab_b,1,nvb,i-nob,i-nob,dbl_mb(k_buf),nvb)
+            call ga_put(g_p_tot_b,nob+1,nmo,i,i,dbl_mb(k_buf),nvb)
+         endif
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2: pop_stack failed ', nmo, MA_ERR)
+      
+      endif
+      call ga_sync()
 c     
 *ga:1:0
       if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch))

src/mp2_grad/mp2_make_tot_wdens.F

@@ -46,7 +46,7 @@ c
       call ga_copy_patch('n',g_w_ai_a,1,noa_hi,1,nva,g_w_tot_a,
      $     1, noa_hi, noa_hi+1, nmo)
 c     
-      call ga_transpose(g_w_ai_a,g_w_ai_a_tr)
+      call mp2_transpwai(g_w_ai_a,g_w_ai_a_tr)
       call ga_copy_patch('n',g_w_ai_a_tr,1,nva,1,noa_hi,g_w_tot_a,
      $     noa_hi+1,nmo,1,noa_hi)
       call ga_copy_patch('n',g_w_ij_a,1,noa_hi,1,noa_hi,g_w_tot_a,
@@ -55,7 +55,7 @@ c
      $     noa_hi+1,nmo,noa_hi+1,nmo)
       call ga_copy_patch('n',g_w_ai_b,1,nob_hi,1,nvb,g_w_tot_b,
      $     1, nob_hi, nob_hi+1,nmo)
-      call ga_transpose(g_w_ai_b,g_w_ai_b_tr)
+      call mp2_transpwai(g_w_ai_b,g_w_ai_b_tr)
       call ga_copy_patch('n',g_w_ai_b_tr,1,nvb,1,nob_hi,g_w_tot_b,
      $     nob_hi+1,nmo,1,nob_hi)
       call ga_copy_patch('n',g_w_ij_b,1,nob_hi,1,nob_hi,g_w_tot_b,
@@ -148,3 +148,44 @@ c
 c
       end
 
+      subroutine mp2_transpwai(g,g_tr)
+      implicit none
+#include "mafdecls.fh"
+#include "global.fh"
+#include "errquit.fh"
+      integer g,g_tr
+c
+      integer ilo,ihi,jlo,jhi
+      integer i,j
+      integer k_buf,l_buf
+      integer n_row,n_col,gtype
+      integer dowork
+c
+      call ga_inquire(g_tr, gtype, n_row, n_col)
+      call ga_distribution(g_tr, ga_nodeid(), 
+     T     ilo, ihi, jlo, jhi)
+      if ((ilo.eq.0).and.(ihi.eq.-1))  then
+         dowork=0
+      else
+c     check if distrib by columns
+         if(ilo.ne.1.and.ihi.ne.n_row) call
+     R        errquit(' mp2transpwai bug ',0,0)
+         dowork=1
+      endif
+      if(dowork.eq.1) then
+         if (.not. ma_push_get(mt_dbl, n_row, 'mp2: wdens',
+     $        l_buf, k_buf)) call errquit
+     $        ('mp2: insufficient memory : bug ', n_row, MA_ERR)
+      do j=jlo,jhi
+         call ga_get(g,j,j,1,n_row,dbl_mb(k_buf),1)
+          if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b'
+          call ga_put(g_tr,1,n_row,j,j,dbl_mb(k_buf),n_row)
+           if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2b'
+      enddo
+      if (.not. ma_pop_stack(l_buf)) call errquit
+     $     ('mp2transp pop_stack failed ', n_row, MA_ERR)
+       
+      endif
+      call ga_sync()
+      return
+      end

src/mp2_grad/mp2_make_tuhf.F

@@ -49,6 +49,10 @@ c
       parameter (eps=1d-14)
 c
       logical otdebug
+      logical do_mirra,do_mirrb,do_mirr
+      integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org
+      logical util_mirrmat
+      external util_mirrmat
 c
       integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb
       double precision ddot
@@ -82,6 +86,24 @@ c
 *ga:1:0
       if(.not.ga_create(mt_dbl,nob*nvb,nva,'T_b',(nob*nvb),0,g_t_b))
      $     call errquit('could not alloc ga for T_b',1, GA_ERR)
+      do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr,
+     D     .false., .true.)
+      do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr,
+     D        .false., .true.)
+         if(do_mirra.and.do_mirrb) then
+            if(ga_nodeid().eq.0)
+     w           write(6,*) 'mp2_make_tuhf mirroring'
+            do_mirr=.true.
+             g_ta_org=g_t_a
+             g_tb_org=g_t_b
+             g_t_a=g_ta_mirr
+             g_t_b=g_tb_mirr
+            else
+               if(do_mirra) then
+                  if(.not.ga_destroy(g_ta_mirr))call errquit(
+     $                 'could not destroy mirrt_a handle',1, GA_ERR)
+               endif
+            endif
       tunitptra=1
       tunitptrb=1
       do i=oseg_lo,oseg_hi 
@@ -189,6 +211,12 @@ c
             enddo
          enddo
          call ga_sync()
+         if (do_mirr) then
+            call ga_mask_sync(.true.,.false.)
+            call ga_merge_mirrored(g_t_a)
+            call ga_mask_sync(.true.,.false.)
+            call ga_merge_mirrored(g_t_b)
+         endif
          do a_a=nva_lo_local,nva_hi_local
             counta = 0
             do b=nva_lo,nva_hi
@@ -265,6 +293,15 @@ c
       esing = esing + (-4.0d0*eab + eaa)/4.0d0
       etrip = etrip + (-3.0d0*eaa)/4.0d0
 c
+      if(do_mirr) then
+         if(.not.ga_destroy(g_t_b))call errquit(
+     $        'could not destroy t_b handle',1, GA_ERR)
+         if(.not.ga_destroy(g_t_a))call errquit(
+     $        'could not destroy t_a handle',1, GA_ERR)
+             g_t_a=g_ta_org
+             g_t_b=g_tb_org
+       endif
+
       if(.not.ga_destroy(g_t_b))call errquit(
      $     'could not destroy t_b handle',1, GA_ERR)
       if(.not.ga_destroy(g_t_a))call errquit(

src/nwchem.F

@@ -30,7 +30,7 @@ c
 c  $Id$
 c
 c  ======================================================================================================
-C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.0.1
+C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0
 C>
 C> NWChem is an open-source computational chemistry package distributed under the terms of
 C> the Educational Community License (ECL) 2.0
@@ -461,7 +461,7 @@ c
       write(LuOut,*)
       write(LuOut,*)
       call util_print_centered(LuOut,
-     $     'Northwest Computational Chemistry Package (NWChem) 7.0.1',
+     $     'Northwest Computational Chemistry Package (NWChem) 7.2.0',
      $     40, .true.)
       write(LuOut,*)
       write(LuOut,*)
@@ -557,7 +557,7 @@ C
 C  Print version information to ecce.out file
 C
       compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = 
-     $         ' Version 7.0.1'
+     $         ' Version 7.2.0'
       call ecce_print_version(compiled(1:inp_strlen(compiled)))
 C
       If ( Inp_StrLen(BatchID) .gt. 0) then

src/nwdft/grid/grid_acc_def.F

@@ -25,7 +25,8 @@ c
       double precision grid_acc(num_gridtypes)
       double precision job_grid_acc
       character*16 element
-      character*16 tag
+      character*16 tag, tag_mod
+      integer lenb
       double precision eps
       parameter (eps = 1.d-20)
       data gridtypes /'xcoarse', 'coarse', 'medium', 'fine', 'xfine',
@@ -418,7 +419,10 @@ c
 c hack for nbo
             if(tag(3:4).eq.'gh') iptr=5
             if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2
-            if (.not. geom_tag_to_element(tag(iptr:), symbol, 
+            lenb=inp_strlen(tag)
+            tag_mod=' '
+            tag_mod(1:lenb-iptr+1)=tag(iptr:lenb)
+            if (.not. geom_tag_to_element(tag_mod, symbol, 
      &           element, i_atomic_number)) then
                if (inp_compare(.false.,tag(1:2),'bq')) then 
                   i_atomic_number = 0

src/nwdft/grid/grid_atom_type_info.F

@@ -26,7 +26,8 @@ c
       logical same_atom, same_bq, isbq
 c
       character*16 element
-      character*16 tag
+      character*16 tag,tag_mod
+      integer lenb
       character*2 symbol
 c
       logical lnewtype
@@ -179,7 +180,10 @@ c           Hence they should always have i_atomic_number .eq. 0
 c           no matter what follows the X.
 c
             if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2
-            if (.not. geom_tag_to_element(tag(iptr:), symbol, 
+            lenb=inp_strlen(tag)
+            tag_mod=' '
+            tag_mod(1:lenb-iptr+1)=tag(iptr:lenb)
+            if (.not. geom_tag_to_element(tag_mod, symbol, 
      &           element, i_atomic_number)) then
                if (inp_compare(.false.,tag(1:2),'bq')) then 
                   if(bqdontcare) then

src/nwdft/libxc/GNUmakefile

@@ -12,12 +12,17 @@ LIBRARY = libnwdft.a
 
 LIB_INCLUDES = -I../include 
 ifdef USE_LIBXC
+LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION ../../libext/libxc/install/include/xc_version.h |cut -d " " -f 3)
+LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh ../../libext/libxc/install/include)
 LIB_INCLUDES += -I../../libext/libxc/install/include
 endif
-ifdef LIBXC_DIR
+ifdef LIBXC_INCLUDE
-LIB_INCLUDES += -I$(LIBXC_DIR)/include
+LIB_DEFINES += -DXC_MAJOR_VERSION=$(shell grep XC_MAJOR_VERSION $(LIBXC_INCLUDE)/xc_version.h |cut -d " " -f 3)
+LIB_DEFINES += -DLIBXC_NP_SIZE=$(shell ./libxc_findsizenp.sh $(LIBXC_INCLUDE))
+LIB_INCLUDES += -I$(LIBXC_INCLUDE)
 endif
 LIB_INCLUDES += -I.
 
+
 include ../../config/makefile.h
 include ../../config/makelib.h

src/nwdft/libxc/libxc.fh

@@ -1,3 +1,8 @@
+#ifdef USE_LIBXC
+#if XC_MAJOR_VERSION < 4
+#error "need libxc version > 3 "
+#endif
+#endif
       integer, parameter :: maxfunc = 100
 
       integer :: libxc_nfuncs

src/nwdft/libxc/libxc_findsizenp.sh

@@ -0,0 +1,18 @@
+#!/usr/bin/env bash
+npstring=$(egrep np "$1"/xc.h|head -1)
+np_array=($npstring)
+count=-1
+sizenp_string=' '
+for substring in "${np_array[@]}"; do
+    [[ $substring == "np," ]] && sizenp_string=${np_array[$count]} && break
+    ((++count))
+done
+if [[ "$sizenp_string" == 'int' ]]; then
+    size_np=4	       	       
+elif [[ "$sizenp_string" == 'size_t' ]]; then
+    size_np=8
+else
+    echo "unexpected sizenp_string $sizenp_string"
+    exit 1
+fi
+echo $size_np

src/nwdft/libxc/nwchem_libxc_compute.F

@@ -57,14 +57,20 @@
       double precision :: Amat3(nq,NCOL_AMAT3)
       double precision :: Cmat3(nq,NCOL_CMAT3)
 
+#ifdef USE_LIBXC
       double precision :: fac 
 
       double precision, external :: ddot
       logical gga,mgga,dolap
       logical,external :: nwchem_libxc_family
 
+#if LIBXC_NP_SIZE == 4
+      integer*4 nqs
+#elif LIBXC_NP_SIZE == 8
       integer(c_size_t) :: nqs
-#ifdef USE_LIBXC      
+#else
+#error "unexpected value for LIBXC_NP_SIZE"
+#endif
       type(xc_f03_func_t) :: xcfunc      
 
       gga = .false.
@@ -154,22 +160,39 @@
 
         call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized)
         call xc_f03_func_set_dens_threshold(xcfunc, tol_rho)
-        call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2)
+#if XC_MAJOR_VERSION > 4
+        call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho)
         call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10)
-
+#endif
         select case(libxc_family(ifunc))
+#if XC_MAJOR_VERSION > 4
         case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
-
+#else
+        case (XC_FAMILY_LDA)
+#endif
           if ((.not.do_2nd) .and. (.not.do_3rd)) then
             call xc_f03_lda_exc_vxc(xcfunc,nqs,
      $            dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho))
           elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
             call xc_f03_lda_exc_vxc_fxc(xcfunc,nqs,dbl_mb(krho),
      $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2))
+#else
+            call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho),
+     $                              dbl_mb(kexc),dbl_mb(kvrho))
+            call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2))
+#endif
           else
+#if XC_MAJOR_VERSION > 4
             call xc_f03_lda_exc_vxc_fxc_kxc(xcfunc,nqs,dbl_mb(krho),
      $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2),
      $            dbl_mb(kv3rho3))
+#else
+            call xc_f03_lda_exc_vxc(xcfunc,nqs,dbl_mb(krho),
+     $                              dbl_mb(kexc),dbl_mb(kvrho))
+            call xc_f03_lda_fxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv2rho2))
+            call xc_f03_lda_kxc(xcfunc,nqs,dbl_mb(krho),dbl_mb(kv3rho3))
+#endif
           endif
 
 
@@ -186,17 +209,43 @@
      $                                dbl_mb(kexc),
      $                                dbl_mb(kvrho),dbl_mb(kvsigma))
             elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_exc_vxc_fxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+#else
+              call xc_f03_gga_exc_vxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kexc),
+     $                                dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                                dbl_mb(kv2sig2))
+#endif
             else
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_exc_vxc_fxc_kxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
      $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
      $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#else
+              call xc_f03_gga_exc_vxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kexc),
+     $                                dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+              call xc_f03_gga_kxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $                            dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#endif
             endif
           else
             if ((.not.do_2nd).and.(.not.do_3rd)) then
@@ -204,17 +253,41 @@
      $                            dbl_mb(krho),dbl_mb(ksigma),
      $                            dbl_mb(kvrho),dbl_mb(kvsigma))
             elseif (.not.do_3rd) then
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_vxc_fxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+#else
+              call xc_f03_gga_vxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+#endif
             else
+#if XC_MAJOR_VERSION > 4
               call xc_f03_gga_vxc_fxc_kxc(xcfunc,nqs,
      $             dbl_mb(krho),dbl_mb(ksigma),
      $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
      $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
      $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
      $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#else
+              call xc_f03_gga_vxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kvrho),dbl_mb(kvsigma))
+              call xc_f03_gga_fxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv2rho2),dbl_mb(kv2rhosig),
+     $                            dbl_mb(kv2sig2))
+              call xc_f03_gga_kxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $                            dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+#endif
             endif
             call dfill(nq,0d0,dbl_mb(kexc),1)
           endif
@@ -222,8 +295,8 @@
         case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
           gga = .true.
           mgga = .true.
-          dolap = .true.
+          dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq.
-
+     $            xc_flags_needs_laplacian
           
           if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
      $                                xc_flags_have_exc) then

src/nwdft/libxc/nwchem_libxc_read.F

@@ -41,7 +41,11 @@
       xcfamily = xc_f03_func_info_get_family(xcinfo)
 
       select case(xcfamily)
+#if XC_MAJOR_VERSION > 4
       case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
+#else
+      case (XC_FAMILY_LDA)
+#endif
       case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
       case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
       case default
@@ -50,7 +54,11 @@
       endselect
 
       select case(xcfamily)
+#if XC_MAJOR_VERSION > 4
       case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
+#else
+      case (XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
+#endif
         if (iand(xcflags,xc_flags_hyb_cam).eq.xc_flags_hyb_cam) then
           call xc_f03_hyb_cam_coef(xcfunc,cam_omega,cam_alpha,cam_beta)
 

src/nwdft/libxc/nwchem_libxc_util.F

@@ -73,9 +73,7 @@
       subroutine nwchem_libxc_print
       use,intrinsic :: iso_c_binding
 #ifdef USE_LIBXC
-      use xc_f03_lib_m, only: xc_f03_version_string,
+      use xc_f03_lib_m, only: xc_f03_functional_get_name
-     $                        xc_f03_reference,
-     $                        xc_f03_functional_get_name
 #endif
       implicit none
 
@@ -109,9 +107,7 @@
       subroutine nwchem_libxc_print_header
       use,intrinsic :: iso_c_binding
 #ifdef USE_LIBXC
-      use xc_f03_lib_m, only: xc_f03_version_string,
+      use xc_f03_lib_m, only: xc_f03_version_string
-     $                        xc_f03_reference,
-     $                        xc_f03_functional_get_name
 #endif
       implicit none
 

src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F

@@ -616,7 +616,7 @@ c
         call tddft_grad_compute_dao(ipol,nao,nocc,g_mo,g_d)
 c DEBUG
 c        call ga_print(g_d)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'D'
           call tddft_grad_print_array(ipol,1,g_d,dble(ipol))
         endif
@@ -640,7 +640,7 @@ c
         enddo
 c DEBUG
 c        call ga_print(g_p_ao)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'P'
 c          call tddft_grad_print_array(ipol,1,g_p_ao,dble(ipol))
           call tddft_grad_print_array(ipol,1,g_d(3),dble(ipol))
@@ -798,7 +798,7 @@ c
 c Daniel (11-30-12): Print X+Y and X-Y in the AO basis
 c DEBUG
 c        call ga_print(g_d(5))
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'(X+Y)'
           call tddft_grad_print_array(ipol,1,g_d(5),dble(ipol))
         endif
@@ -818,7 +818,7 @@ c Daniel (11-30-12): Print W (note, this contains the ground state
 c density matrix contribution as well).
 c DEBUG
 c        call ga_print(g_wp_ao)
-        if (tddft_grad_util_print('tddft grad g',print_debug)) then
+        if (util_print('tddft grad g',print_debug)) then
           if (oroot) write(LuOut,*)'DEBUG: '//pname//'W'
           call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol))
         endif
@@ -1140,7 +1140,7 @@ c Daniel (4-8-13): Need conditional statement here for CAM functionals
 c
 c       Print results if so required
 c
-        if (tddft_grad_util_print('tddft grad terms',print_high)) then
+        if (util_print('tddft grad terms',print_high)) then
           if (oroot) then
             write(LuOut,5)ir
     5       format(' The Excited State Energy Gradient by Terms',

src/nwdft/lr_tddft_grad/tddft_grad_compute_p.F

@@ -102,7 +102,7 @@ c
         call nga_scale_patch(g_tp(ip),blo,bhi,0.5d0)
       enddo
 c
-      if (tddft_grad_util_print(pname,print_debug)) then
+      if (util_print(pname,print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'P'
         call tddft_grad_print_array(ipol,nroots,g_tp,dble(ipol))

src/nwdft/lr_tddft_grad/tddft_grad_compute_r.F

@@ -120,17 +120,22 @@ c
 c
 c Daniel (2-8-13): This is a local TDA variable, so that we don't need
 c to change the global tda variable.
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
+      logical oprint
+      integer g_r_x(2),g_r_org(2)
 c
       double precision Exc(2)    ! Exchange-correlation energy
 c
       pname="tddft_grad_compute_r: "
       iwhich = 0  ! call to tddft_nga_cont()
+      write(6,*) ' 0 tda ',tda
 c
 c     1. Do the T contributions
 c
 c     1.1. Create global array to hold Tuv
 c
+      oprint=util_print('tddft_grad_r',print_debug)
       idim(1) = nroot*ipol
       idim(2) = nao
       idim(3) = nao
@@ -180,6 +185,7 @@ c fock_xc:triplet here for restricted triplet calculations to work.
 c
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_tuv,g_apbt,g_ambt,
      +nao,ipol,tol2e,tda,oskel,kfac,lhashf,.false.,nroot,iwhich,lhascd)
+      write(6,*) ' 2 tda ',tda
 c Daniel (2-26-13): Reset fock_xc:triplet here for restricted triplet 
 c calculations to work.
       if (otriplet) then
@@ -217,11 +223,11 @@ c
 c
 c     1. Done T contributions
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
-c       oroot = ga_nodeid().eq.0
+       oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R'
+       if (oroot) write(LuOut,*)'DEBUG A: tddft_grad_comp_r: R_T'
-c       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
+       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
-c     endif
+      endif
 cDEBUG
 c
 c     2. Do the (X+Y) and (X-Y) contributions
@@ -278,32 +284,10 @@ c
      +    call errquit(pname//'failed to create g_apby',0,GA_ERR)
       if (.not.nga_create(mt_dbl,3,idim,'vectors (A-B)Y',ichnk,g_amby))
      +    call errquit(pname//'failed to create g_amby',0,GA_ERR)
-c
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
+c     
 c     2.5 Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y
 c
-c Daniel (1-5-13): We manipulate the code here because the
-c R vector has the same number of terms for RPA and CIS.  This is a
-c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
-c part for the Y vector since Y = 0.  Note that the coupling matrix
-c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
-c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
-c What CIS does is makes the Y vector contribution zero in the following
-c routines.
-c Daniel (2-8-13): Set the local TDA variable so that we don't change
-c the global one.
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS calculations
-        else
-          tdaloc = .false. ! For RPA calculations
-        endif
-      else 
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA calculations
-        else
-          tdaloc = .false. ! For TDDFT calculations
-        endif
-      endif
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
      +nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroot,iwhich,
      +lhascd)
@@ -349,6 +333,21 @@ c     2.10 Transform (A+B)(X+Y) to MO basis occupied-occupied block only
 c
       call tddft_grad_trans_ao2mo(ipol,nao,nfc,naoc,nocc,nav,nfv,
      +     nroot,1.0d0,0.0d0,"ij",g_mo,g_apbx,g_hij,"ij")
+      if(oprint)then
+c     extra ga to keep track of X
+         if (.not. ga_duplicate(g_r(1), g_r_x(1), 'gtmp2'))
+     c        call errquit('tdgcr: gadupl failed',0,0)
+         call ga_zero(g_r_x(1))
+         g_r_org(1)=g_r(1)
+         g_r(1)=g_r_x(1)
+         if(ipol.eq.2) then
+         if (.not. ga_duplicate(g_r(2), g_r_x(2), 'gtmp2'))
+     c           call errquit('tdgcr: gadupl failed',0,0)
+         call ga_zero(g_r_x(2))
+         g_r_org(2)=g_r(2)
+         g_r(2)=g_r_x(2)
+         endif
+      endif
 c
 c     2.11 Add -sum_j (X+Y)ja [(A+B)(X+Y)ji] to Ria
 c
@@ -546,11 +545,21 @@ c
 c     2. Done (X+Y) and (X-Y) contributions
 c
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
-c       oroot = ga_nodeid().eq.0
+       oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R'
+       if (oroot) write(LuOut,*)'DEBUG B: tddft_grad_comp_r: R_x'
-c       call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
+       call tddft_grad_print_array(ipol,nroot,g_r_x,dble(ipol))
-c     endif
+       call ga_add(1d0,g_r_x(1),1d0,g_r_org(1),g_r_org(1))
+       g_r(1)=g_r_org(1)
+       if (.not.ga_destroy(g_r_x(1))) 
+     +     call errquit(pname//'failed to destroy grx',1,GA_ERR)
+       if(ipol.eq.2) then
+       call ga_add(1d0,g_r_x(2),1d0,g_r_org(2),g_r_org(2))
+       g_r(2)=g_r_org(2)
+       if (.not.ga_destroy(g_r_x(2))) 
+     +     call errquit(pname//'failed to destroy grx',2,GA_ERR)
+       endif
+      endif
 cDEBUG
 c
 c     3. Do the Gxc contributions
@@ -664,14 +673,14 @@ c
         enddo
         call ga_sync()
 cDEBUG
-c     if (tddft_grad_util_print('tddft grad r',print_debug)) then
+        if (oprint) then
-c       oroot = ga_nodeid().eq.0
+           oroot = ga_nodeid().eq.0
-c       if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den'
+           if (oroot) write(LuOut,*)'DEBUG C: tddft_grad_comp_r: den'
-c       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2),
+       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2),
-c    +                              dble(ipol))
+     +          dble(ipol))
-c       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1),
+       call tddft_grad_print_array(ipol,nroot,int_mb(k_den2+1),
-c    +                              dble(ipol))
+     +      dble(ipol))
-c     endif
+      endif
 cDEBUG
 c Daniel (1-10-13): For a single restricted root ngxc = 1 and there are 2
 c density matrices fed to fock_xc, the GS density matrix D and the
@@ -689,7 +698,7 @@ c fock_xc.
      +               int_mb(k_gxc), Exc, ipol, .false.)
         call ga_sync()
 c DEBUG
-      if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc'
         call tddft_grad_print_array(ipol,nroot,int_mb(k_gxc),
@@ -734,9 +743,9 @@ c
       endif  ! xc_gotxc()
 c
 c     Debug print
-      if (tddft_grad_util_print('tddft grad r',print_debug)) then
+      if (oprint) then
         oroot = ga_nodeid().eq.0
-        if (oroot) write(LuOut,*)'DEBUG: '//pname//'R'
+        if (oroot) write(LuOut,*)'DEBUG: '//pname//'R_all'
         call tddft_grad_print_array(ipol,nroot,g_r,dble(ipol))
       endif
 c

src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F

@@ -147,7 +147,7 @@ c (X-Y)ias(X-Y)ibs
 c
       enddo ! ip = 1, ipol
 c
-      if (tddft_grad_util_print('tddft grad t',print_debug)) then
+      if (util_print('tddft grad t',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'T'
         call tddft_grad_print_array(ipol,nroot,g_tp,dble(ipol))

src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F

@@ -141,7 +141,8 @@ c
       parameter (oskel=.false.)
       double precision Exc(2)    ! Exchange-correlation energy
 c
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
       logical doitw,doitz
       logical doitxpy1,doitxpy2
       logical doitxmy1,doitxmy2
@@ -599,7 +600,7 @@ c Daniel (2-12-13): We need to set triplet here for fock_xc.
      +               int_mb(k_gxc), Exc, ipol, .false.)
         call ga_sync()
 c DEBUG
-      if (tddft_grad_util_print('tddft grad w',print_debug)) then
+      if (util_print('tddft grad w',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'gxc'
         call tddft_grad_print_array(ipol,nroots,int_mb(k_gxc),
@@ -746,29 +747,7 @@ c
 c
 c     - Compute (A+B)X, (A-B)X, (A+B)Y and (A-B)Y
 c
-c Daniel (1-7-13): We manipulate the code here because the
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
-c R vector has the same number of terms for RPA and CIS.  This is a
-c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
-c part for the Y vector since Y = 0.  Note that the coupling matrix
-c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
-c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
-c What CIS does is makes the Y vector contribution zero in the following
-c routines.
-c Daniel (2-8-13): Set the local TDA variable so that we don't change
-c the global one.
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS and TDDFT/TDA (hybrid) calculations
-        else
-          tdaloc = .false. ! For RPA and TDDFT (hybrid) calculations
-        endif
-      else
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA (pure) calculations
-        else
-          tdaloc = .false. ! For TDDFT (pure) calculations
-        endif
-      endif
       call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
      +   nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich,
      +   lhascd)
@@ -1190,7 +1169,7 @@ c
       enddo
       call ga_sync()
 c
-      if (tddft_grad_util_print('tddft grad w',print_debug)) then
+      if (util_print('tddft grad w',print_debug)) then
         oroot = ga_nodeid().eq.0
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'W'
         call tddft_grad_print_array(ipol,nroots,g_w,dble(ipol))

src/nwdft/lr_tddft_grad/tddft_grad_solve.F

@@ -60,7 +60,6 @@ c
 c
       logical odiff,oprint
       parameter (odiff=.true.)
-      parameter (oprint=.true.)
 c
 c     Input:
 c
@@ -124,35 +123,20 @@ c
       logical oroot
 c
       character*32 pname
-      logical tdaloc
+      logical tdaloc, tddft_grad_tdaloc
+      external tddft_grad_tdaloc
+      logical oprint_debug
 c
       pname= "tddft_grad_solve: "
+      oprint=util_print('tddft_grad_solve',print_medium)
+      oprint_debug=util_print('tddft_grad_solvecphf',print_debug)
 c
 c     Initialize the common block for tddft_grad_solve_product and
 c     tddft_grad_solve_precond
 c
       oroot = ga_nodeid().eq.0
 c
-c Daniel (1-5-13): For a CIS calculation, we still need to solve the
+      tdaloc=tddft_grad_tdaloc(rtdb,tda,lhashf)
-c full Z vector equation (i.e. we need to have the equation solved when
-c B =/= 0).  This is confirmed by running an RPA calculation with B = 0,
-c since there were no further modifications beyond making B = 0 for
-c that formulation of the linear response equations and you obtain the 
-c correct answer for the CIS gradients that way.
-c
-      if (lhashf) then
-        if (tda) then
-          tdaloc = .false. ! For CIS calculations
-        else
-          tdaloc = .false. ! For RPA calculations
-        endif
-      else 
-        if (tda) then
-          tdaloc = .true.  ! For TDDFT/TDA calculations
-        else
-          tdaloc = .false. ! For TDDFT calculations
-        endif
-      endif
 c End test
       tdg_tol2e   = tol2e
       tdg_kfac    = kfac
@@ -177,7 +161,6 @@ c End test
       tdg_g_mo(1) = g_mo(1)
       tdg_g_mo(2) = g_mo(2)
       tdg_e_mo    = iptr_mo_e
-c      tdg_tda     = tda
       tdg_tda     = tdaloc
       tdg_oskel   = oskel
       tdg_lhashf  = lhashf
@@ -224,6 +207,14 @@ c
         call ga_copy(g_b,g_x)
         call tddft_grad_solve_precond(g_x,0.0d0)
       endif
+      if(oprint_debug) then
+         if(oroot) write(luout,*) ' LHS'
+         call util_flush(luout)
+         call ga_print(g_x)
+         if(oroot) write(luout,*) ' RHS'
+         call util_flush(luout)
+         call ga_print(g_b)
+      endif
 c
       call ga_lkain(rtdb,g_x,g_b,tddft_grad_solve_product,
      +              tddft_grad_solve_precond,solve_thresh,
@@ -254,7 +245,7 @@ c
       if (.not.ga_destroy(g_x)) 
      +   call errquit(pname//'failed to destroy g_x',0, GA_ERR)
 c
-      if (tddft_grad_util_print('tddft grad z',print_debug)) then
+      if (util_print('tddft grad z',print_debug)) then
         if (oroot) write(LuOut,*)'DEBUG: '//pname//'Z'
         call tddft_grad_print_array(ipol,nroots,g_z,dble(ipol))
       endif
@@ -266,4 +257,41 @@ c     Reset fock_xc:triplet here for restricted triplet calculations
       endif
 c
       end
-c $Id$
+c  We manipulate the code here because the
+c R vector has the same number of terms for RPA and CIS.  This is a
+c consequence of (X-Y) = X.  It might be a good idea to avoid doing this
+c part for the Y vector since Y = 0.  Note that the coupling matrix
+c expressions H^+[V] and H^-[V] can both be nonzero for CIS, so it isn't
+c okay to skip the anti-symmetric part in the tddft_nga_cont routine.  
+c What CIS does is makes the Y vector contribution zero in the following
+c routines.
+c Set the local TDA variable so that we don't change
+c the global one.
+      logical function tddft_grad_tdaloc(rtdb,tda,lhashf)
+      implicit none
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      logical tda
+      logical lhashf
+c
+      logical tdaloc_rtdb
+c      
+      if (lhashf) then
+        if (tda) then
+          tddft_grad_tdaloc = .false. ! For CIS calculations
+        else
+          tddft_grad_tdaloc = .false. ! For RPA calculations
+        endif
+      else 
+        if (tda) then
+cold          tddft_grad_tdaloc = .true.  ! For TDDFT/TDA calculations
+          tddft_grad_tdaloc = .false.  ! For TDDFT/TDA calculations
+        else
+          tddft_grad_tdaloc = .false. ! For TDDFT calculations
+        endif
+      endif
+      if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
+     +     tddft_grad_tdaloc=tdaloc_rtdb
+      return
+      end

src/nwdft/lr_tddft_grad/tddft_gradient.F

@@ -168,6 +168,9 @@ c     Get the start times
 c
 c     Init pstat
       call dft_pstat_init(rtdb)
+c      
+      call util_print_push
+      call util_print_rtdb_load(rtdb,'tddft')
 c
 c     Print header
       if (oroot) call tddft_grad_print_header(luout)
@@ -225,7 +228,7 @@ c     Print calculation information
 c
 c     Print start times
       if (oroot) then
-        if (tddft_grad_util_print('tddft grad time',print_default)) then
+        if (util_print('tddft grad time',print_default)) then
           write(luout,*)
           write(luout,"(' Start at time  cpu:',f11.1,'s  wall:',f11.1,
      +                  's')")-tddft_grad_cpu,-tddft_grad_wall
@@ -435,7 +438,7 @@ c     Print end times and wrap up
       tddft_grad_cpu  = tddft_grad_cpu  + util_cpusec()
       tddft_grad_wall = tddft_grad_wall + util_wallsec()
       if (oroot) then
-        if (tddft_grad_util_print('tddft grad time',print_default)) then
+        if (util_print('tddft grad time',print_default)) then
           write(LuOut,*)
           write(LuOut,"(' TDDFT Gradient time  cpu:',f11.1,'s  wall:',
      +                  f11.1,'s')")tddft_grad_cpu,tddft_grad_wall
@@ -496,6 +499,7 @@ c
 c <-- MN solvation models 
 c
       call dft_pstat_print
+      call util_print_pop
       return
       end
 c $Id$

src/nwpw/GNUmakefile

@@ -11,7 +11,14 @@
 
 
       LIBRARY = libnwpw.a
+$(info USE_OPENMP $(origin USE_OPENMP))
 
+ifdef USE_OPENMP
+# QA issues
+override undefine USE_OPENMP
+endif
+
+$(info USE_OPENMP $(origin USE_OPENMP))
 
   LIB_DEFINES =
 

src/nwpw/nwpwlib/C1dB/GNUmakefile

@@ -42,9 +42,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/C3dB/GNUmakefile

@@ -47,9 +47,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/CMatrix/GNUmakefile

@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/D1dB/GNUmakefile

@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/D3dB/GNUmakefile

@@ -41,9 +41,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   USES_BLAS += D3dB-tcgmsg.F
   LIB_DEFINES += -DTCGMSG

src/nwpw/nwpwlib/DMatrix/GNUmakefile

@@ -43,9 +43,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/K1dB/GNUmakefile

@@ -41,9 +41,6 @@ endif
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
 else
   LIB_DEFINES += -DTCGMSG
 endif

src/nwpw/nwpwlib/Parallel/GNUmakefile

@@ -40,9 +40,6 @@ include ../../../config/makelib.h
 
 ifeq ($(USE_MPIF),y)
   LIB_DEFINES += -DMPI
-  ifneq ($(MPI_INCLUDE),)
-    LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-  endif
   ifeq ($(DEV_GA),y)
     LIB_DEFINES += -DGA_DEV
   endif

src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh

@@ -5,14 +5,24 @@ do_exit(){
 	echo ' '
 	exit 1
     }
-rm -f dftd3.f nwpwxc_vdw3a.F
+check_patch(){
-export PATH=`pwd`:$PATH
 if [[ ! -x "$(command -v patch)" ]]; then
     #try to download busybox for x86_64 linux
-    if [[ $(uname -s) == "Linux" ]]  && [[ $(uname -m) == "x86_64" ]] ; then
+    if [[ $(uname -s) == "Linux" ]] ; then
 	echo "patch command missing"
 	echo "downloading busybox to use patch command"
-	wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-x86_64 -O patch
+	if [[ $(uname -m) == "x86_64" ]] ; then
+	    barch=x86_64
+	elif [[ $(uname -m) == "aarch64" ]] ; then
+	    barch=armv8l
+	elif [[ $(uname -m) == "ppc64" ]] ; then
+	    barch=powerpc64
+	elif [[ $(echo armv6l| awk ' /arm*/ { print "arm"}') == "arm" ]] ; then
+	    barch=armv5l
+	else
+	    do_exit
+	fi
+	wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-$barch -O patch
 	if [ "$?" != 0 ]; then
 	    do_exit
 	else
@@ -22,7 +32,13 @@ if [[ ! -x "$(command -v patch)" ]]; then
 	do_exit
     fi
 fi
-URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+}
+
+check_patch
+rm -f dftd3.f nwpwxc_vdw3a.F
+export PATH=`pwd`:$PATH
+#URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2")
 TGZ=dftd3.tgz
@@ -47,7 +63,7 @@ else
     echo chchc ${COM1} ${urls[$tries]}/"$TGZ" ${COM2}
     tries=1 ; until [ "$tries" -ge 5 ] ; do
     ${COM1} ${urls[$tries]}/"$TGZ" ${COM2} && break
-    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 5 ;  done
+    tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 9 ;  done
 fi
 if [[ ! -f "$TGZ" ]]; then
     echo "download failed"

src/peigs/doc/GNUmakefile

@@ -1,12 +1,8 @@
-#
-# $Id$
-#
 
 
-all:	; texi2dvi peigs.texi
+all:	; texi2pdf peigs.texi
-	  dvips peigs.dvi
 
-#.EXPORT_ALL_VARIABLES:
+.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 

src/rimp2_grad/doc/GNUmakefile

@@ -1,6 +1,6 @@
 # $Id$
 
-rimp2-grad.dvi dvi: rimp2-grad.tex changebar.sty subeqnarray.sty geometry.sty
+rimp2-grad.dvi dvi: rimp2-grad.tex 
 	latex rimp2-grad
 	latex rimp2-grad
 

src/rimp2_grad/doc/README

@@ -2,14 +2,3 @@ This directory contains
 rimp2-grad.tex
 	RI-MP2 frozen core gradient equations, as a superset of Robert
 	Harrison's writeup of the exact MP2 frozen core gradient.
-
-changebar.bug, changebar.dtx, changebar.ins, chbar.sh, manifest.txt
-	Standard latex changebar package (from CTAN)
-
-geometry.sty
-	Standard latex page geometry package (from CTAN)
-
-subeqnarray.dtx, subeqnarray.ins
-	Standard latex subequation array package (from CTAN)
-
-Eventually, these standard styles from CTAN

src/stepper/stpr_gh_at.F

@@ -369,7 +369,8 @@ c
       endif
             if(.not. rtdb_get(rtdb,'task:gradient',MT_DBL,
      &          rank_hess,dbl_mb(k_gradm)))
-     &          call errquit('stpr_gen_hess_at: rtdb_get failed',38)
+     &          call errquit('stpr_gen_hess_at: rtdb_get failed',38,
+     R     RTDB_ERR)
             if(.not. rtdb_get(rtdb,'task:dipole',mt_dbl,
      &          3,mdipole)) dipole_okay = .false.
       endif

src/task/task_bsse.F

@@ -660,6 +660,7 @@ c
       double precision c(3,mx_atm)
       double precision ctmp(3,mx_atm)
       logical allbq
+      integer lenb
 c
       logical bsse_rtdb_store
       external bsse_rtdb_store
@@ -687,14 +688,19 @@ c
 c
 c         initialize all centers as bqX
 c
-          tag_new(l) = 'bq' // tag_old(l)
+           lenb=inp_strlen(tag_old(l))
-          q_new(l) = 0.0d0
+           tag_new(l)= '  '
+           tag_new(l)(1:lenb+2) = 'bq' // tag_old(l)
+     T          (1:lenb)
+           if(lenb.lt.14) tag_new(l)(lenb+3:lenb+3)=' '
+           q_new(l) = 0.0d0
 c
           do k = 1, mon_atm(j)
 c
 c           only do bsse with atoms
 c
-            is_atm = geom_tag_to_element(tag_old(l),symbol,element,atn)
+             is_atm = geom_tag_to_element(tag_old(l),symbol,
+     E            element,atn)
             if ((.not. is_atm) .and. symbol.ne.'bq')
      $        call errquit('bsse_create_geom: not atom or bq',
      $                     0,GEOM_ERR)
@@ -715,7 +721,8 @@ c       Sort out the masses of the various centers
 c
         allbq=.true.
         do l = 1, natoms
-          is_atm = geom_tag_to_element(tag_new(l),symbol,element,atn)
+           is_atm = geom_tag_to_element(tag_new(l),
+     $          symbol,element,atn)
           if(symbol.ne.'bq') allbq=.false.
           if ((.not. is_atm) .and. symbol.ne.'bq')
      $       call errquit('bsse_create_geom: not atom or bq',
@@ -979,15 +986,12 @@ c-----------------------------------------------------------------------
 
         bsse_error = 0.0d0
 
-        i = 1
+        do j = 1, nmon,2
 
-        do j = 1, nmon
+          m_error(j) = mon_energy(j) - mon_energy(j+1)
-
-          m_error(j) = mon_energy(i) - mon_energy(i+1)
           bsse_error = bsse_error + m_error(j)
-          i= i + 2
 
-        enddo
+       enddo
 
       final_spr_energy = spr_energy + bsse_error    
 c
@@ -1102,8 +1106,6 @@ c
       integer rtdb              ![input]
 c
       integer j,i,l,k,n
-      integer n_cart
-      integer n_cartmon
       integer geom
 c
       character*255 vec_dbi, vec_dbo
@@ -1228,12 +1230,6 @@ c: evaluate gradient
      $  call 
      $  errquit('bsse_gradient: error calling task gradient spr',
      $   0,UNKNOWN_ERR)
-
-        if (mod(i,2).eq.0) then
-          n_cartmon=n_cart
-        else
-          n_cartmon=3*mon_atm(j)
-        endif
 c
 c: mix monomers grads with supermolecule grad
         if (mod(i,2).eq.0) then
@@ -1263,18 +1259,14 @@ c
 c
       enddo
 
-
 c-----------------------------------------------------------------------      
 c      Evaluate supermolecular energy free of BSSE
 c-----------------------------------------------------------------------      
 
       bsse_error = 0.0d0
 
-      i = 1
+      do j = 1, nmon,2
-
+        bsse_error = bsse_error+(mon_energy(j) - mon_energy(j+1))
-      do j = 1, nmon
-        bsse_error = bsse_error +  mon_energy(i) - mon_energy(i+1)
-        i= i + 2     
       enddo
 c
 
@@ -1605,13 +1597,10 @@ c
 c
       bsse_error = 0.0d0
 
-      i = 1
+      do j = 1, nmon,2
 
-      do j = 1, nmon
+        m_error(j) = mon_energy(j) - mon_energy(j+1)
-
-        m_error(j) = mon_energy(i) - mon_energy(i+1)
         bsse_error = bsse_error + m_error(j)
-        i= i + 2
 
       enddo
 c

src/tce/tce_input.F

@@ -1136,12 +1136,17 @@
 !      TCE_CUDA Number of CUDA devices per node
 !
       else if (inp_compare(.false.,test,'cuda')) then
+#if defined(TCE_CUDA) || defined(TCE_HIP)
         if (.not.inp_i(icuda))
      1    call errquit('tce_input: no icuda',0,INPUT_ERR)
         if (.not.rtdb_put(rtdb,'tce:cuda',mt_int,1,icuda))
      1    call errquit('tce_input: failed writing to rtdb',0,
      2    RTDB_ERR)
 
+#else
+        call errquit('cuda option needs TCE_CUDA compiled code',
+     A       0, INPUT_ERR)
+#endif
 !
 !     MAXITER (the maximum number of Davidson iterations)
 !

src/tools/GNUmakefile

@@ -318,14 +318,14 @@ endif # SOCKETS
 ifdef USE_MPI
 
     MPI_COMBINED =
-    ifneq ($(MPI_INCLUDE),)
+    ifneq ($(NWMPI_INCLUDE),)
-        MPI_COMBINED += $(patsubst -I-I%,-I%,-I${MPI_INCLUDE})
+        MPI_COMBINED += $(patsubst -I-I%,-I%,-I${NWMPI_INCLUDE})
     endif
-    ifneq ($(MPI_LIB),)
+    ifneq ($(NWMPI_LIB),)
-        MPI_COMBINED += $(patsubst -L-L%,-L%,-L${MPI_LIB})
+        MPI_COMBINED += $(patsubst -L-L%,-L%,-L${NWMPI_LIB})
     endif
-    ifneq ($(LIBMPI),)
+    ifneq ($(NWLIBMPI),)
-        MPI_COMBINED += $(LIBMPI)
+        MPI_COMBINED += $(NWLIBMPI)
         ifeq ($(ARMCI_NETWORK),ARMCI)
            MPI_COMBINED += -lpthread
         endif
@@ -676,6 +676,10 @@ ifeq ($(FC),$(findstring $(FC),scorep scorep-wrapper scorep-gfortran scorep-mpif
 #fix for configure or cmake
      MAYBE_HOST += SCOREP_WRAPPER=OFF
 endif
+ifneq ($(V),1)
+     MAYBE_HOST += -q --enable-silent-rules
+     MAKE= make V=0
+endif
 BUILDDIR = build
 INSTALLDIR = install
 CONFIGURE_PATH = ../$(GA_DIR)/configure
@@ -721,6 +725,9 @@ $(BUILDDIR)/config.status: $(GA_DIR)/configure $(STAMP_FC) $(STAMP_CC) $(STAMP_D
 	@echo '*** Configuring Parallel Tools ****'
 	@echo ''
 	@(test -d $(BUILDDIR)) || mkdir $(BUILDDIR);
+	@echo ' '
+	@if [ "$V" != "1" ]; then echo '*** autoconf output redirected to config.log ****' ; echo '*** type make V=1 to get verbose output ***'; fi
+	@echo ' '
 	@(cd $(BUILDDIR) && echo $(CONFIGURE_PATH) $(CONFIGURE_ARGS) && $(CONFIGURE_PATH) $(CONFIGURE_ARGS)) || exit 1
 $(GA_DIR)/Makefile.in:
 	@echo "No Global Arrays found: Attempting running ./get-tools"

src/tools/gamalloc_patch.sh

@@ -0,0 +1,41 @@
+#!/usr/bin/env bash
+rm -f gamalloc.patch
+cat > gamalloc.patch <<EOF
+--- $1/global/src/ga_malloc.c
++++ $1/global/src/ga_malloc.c
+@@ -8,7 +8,7 @@
+ #include "globalp.h"
+ #include "ga-papi.h"
+ #include "ga-wapi.h"
+-#define GA_MAXMEM_AVAIL ( ( (long)1 << (8*sizeof(Integer)-2) ) -1)
++#define GA_MAXMEM_AVAIL ( ( (size_t)1 << (8*sizeof(Integer)-2) ) -1)
+ #define CHECK           0
+ #define ALIGNMENT       sizeof(DoubleComplex)
+ 
+@@ -28,7 +28,7 @@
+ void* ga_malloc(Integer nelem, int type, char *name)
+ {
+     void *ptr;  
+-    unsigned long addr;
++    size_t addr;
+     Integer handle, adjust=0, bytes, item_size=GAsizeofM(pnga_type_f2c(type));
+     Integer extra;
+ 
+@@ -45,11 +45,11 @@
+     if(ga_usesMA) { /* Uses Memory Allocator (MA) */
+        if(MA_push_stack(type,nelem,name,&handle))  MA_get_pointer(handle,&ptr);
+        else pnga_error("ga_malloc: MA_push_stack failed",0);
+-       addr = (unsigned long)ptr;
++       addr = (size_t)ptr;
+     }
+     else { /* else, using external memory allocator */
+        bytes = nelem*item_size;
+-       addr  = (unsigned long)(*ga_ext_alloc)(
++       addr  = (size_t)(*ga_ext_alloc)(
+                (size_t)bytes, (int)item_size, name);
+     }
+ 
+
+EOF
+patch -p0 -s -N < gamalloc.patch
+echo gamalloc.patch applied

src/tools/get-tools-github

@@ -93,8 +93,8 @@ then
     if [ ! -f ga-"$GA_RELEASE_NO".tar.gz ]; then
 	if test "x$TAR_URL" = x
 	then
-#	TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
+	TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
-	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
+#	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
 #	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-5.8.2.v3.tar.gz
 #         TAR_URL=https://github.com/GlobalArrays/ga/archive/refs/tags/v"$GA_RELEASE_NO".tar.gz
 	 #         https://github.com/edoapra/ga/releases/download/v5.7.2/ga-5.7.2.tar.gz
@@ -200,6 +200,14 @@ if [[  -z "${CC}" ]]; then
     CC=cc
 fi
 GOTMINGW64=` $CC -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21 `
+if [[ -d "ga-5.8.2" ]]; then
+    if [[ ! -f "ga-5.8.2/patched581" ]]; then
+	./gamalloc_patch.sh $GA_DIR
+	./peigstubs_patch.sh $GA_DIR
+	echo patched
+	touch ga-5.8.2/patched581
+    fi
+fi
 #if [ ! -z "$GOTMINGW64" ]
 #then
 #echo "CC" $CC
@@ -208,19 +216,6 @@ GOTMINGW64=` $CC -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21 `
 #./msmpi_patch.sh $GA_DIR
 #./mingw64_patch.sh $GA_DIR
 #fi
-#if [[ -d "ga-5.8.2" ]]; then
-#    if [[ ! -f "ga-5.8.2/patched581" ]]; then
-#	./strdup_patch.sh $GA_DIR
-#	./nodelist_patch.sh $GA_DIR
-#	./nompif_patch.sh $GA_DIR
-#	./ptstride_patch.sh $GA_DIR
-#	./pt.sh $GA_DIR
-#	patch -p0 -s -N < ./fujitsu.patch
-#	patch -p0 -s -N < ./dra_f2c.patch
-#	echo patched
-#	touch ga-5.8.2/patched581
-#    fi
-#fi
 
 #patch -p0 -s -N < ./scala1.patch
 if test -e $GA_DIR/configure

src/tools/guess-mpidefs

@@ -158,6 +158,10 @@ function get_mpi_lib ()
         outlist="${outlist} ${word}"
       fi
    done
+   # homebrew hwloc
+   if pkg-config --exists hwloc; then
+       outlist="${outlist} $(pkg-config --libs-only-L hwloc 2> /dev/null) -lhwloc"
+   fi
    echo ${outlist}
 }
 function get_mpi_fortran ()

src/tools/peigstubs_patch.sh

@@ -0,0 +1,22 @@
+#!/usr/bin/env bash
+rm -f peigstubs.patch
+cat > peigstubs.patch <<EOF
+--- $1/global/src/peigstubs.c
++++ $1/global/src/peigstubs.c
+@@ -11,9 +11,9 @@
+ #       define gai_diag_       F77_FUNC_(gai_diag,GAI_DIAG)
+ #       define gai_diag_std_   F77_FUNC_(gai_diag_std,GAI_DIAG_STD)
+ #       define gai_diag_reuse_ F77_FUNC_(gai_diag_reuse,GAI_DIAG_REUSE)
+-extern gai_diag_(Integer*,Integer*,Integer*,DoublePrecision*);
+-extern gai_diag_std_(Integer*,Integer*,DoublePrecision*);
+-extern gai_diag_reuse_(Integer*,Integer*,Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_(Integer*,Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_std_(Integer*,Integer*,DoublePrecision*);
++extern void gai_diag_reuse_(Integer*,Integer*,Integer*,Integer*,DoublePrecision*);
+ #   else
+ #   endif
+ #else
+EOF
+patch -p0 -s -N < peigstubs.patch
+echo strdup.patch applied
+

src/util/GNUmakefile

@@ -148,10 +148,7 @@ endif
 ifneq ($(OLD_GA),)
   EXTRA_OBJ += ga_zgop.o
 endif
-#LIB_DEFINES += -I$(MPI_INCLUDE)
+
-ifneq ($(MPI_INCLUDE),)
-   LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(MPI_INCLUDE))
-endif
 
 ifdef USE_VTUNE
   EXTRA_OBJ += vtune_bind.o vtune.o

travis/build_env.sh

@@ -16,6 +16,9 @@ fi
 if test -f "/usr/lib/centos-release"; then
     dist="centos"
 fi
+if [[ $(grep -c fedora /etc/os-release) > 0 ]]; then
+    dist="fedora"
+fi
 echo dist is "$dist"
 if [ -z "$DISTR" ] ; then
     DISTR=$dist
@@ -43,12 +46,12 @@ echo DISTR is "$DISTR"
 	 else
 	mkdir -p ~/mntdmg $IONEAPI_ROOT || true
 	cd ~/Downloads
-	dir_base="18675"
+	dir_base="19080"
-	dir_hpc="18681"
+	dir_hpc="19086"
-	base="m_BaseKit_p_2022.2.0.226"
+	base="m_BaseKit_p_2023.0.0.25441"
-	hpc="m_HPCKit_p_2022.2.0.158"
+	hpc="m_HPCKit_p_2023.0.0.25440"
-	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg
+	curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg
-	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg
+	curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg
 	echo "installing BaseKit"
 	hdiutil attach "$base".dmg  -mountpoint ~/mntdmg -nobrowse
 	sudo  ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh  -c -s --action install  \
@@ -87,138 +90,155 @@ echo DISTR is "$DISTR"
 #      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
 #  fi
 fi
- if [[ "$os" == "Linux" ]]; then
+if [[ "$os" == "Linux" ]]; then
-     if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then
+    if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then
-	 rpminst=dnf
+	env
-	 if [[ "$DISTR" == "centos" ]] ; then
+	rpminst=dnf
-	     rpminst=yum
+	if [[ "$DISTR" == "centos" ]] ; then
-	 fi
+	    rpminst=yum
-	 sudo $rpminst udate;  sudo $rpminst -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
+	fi
-	 #	 module load mpi
+	if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then
-	 if [[ "$MPI_IMPL" == "openmpi" ]]; then
+	    sudo $rpminst update;  sudo $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
-	     sudo $rpminst -y install  openmpi-devel
+	    sudo $rpminst -y install openblas-serial64 || true
-	 else
+	    #	 module load mpi
-	     echo ready only for openmpi
+	    if [[ "$MPI_IMPL" == "openmpi" ]]; then
-	     exit 1
+		sudo $rpminst -y install  openmpi-devel
-	 fi
+            elif [[ "$MPI_IMPL" == "mpich" ]]; then
-	 export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
+		sudo $rpminst -y install mpich  mpich-devel
-	 export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
+	    else
-	 which mpif90
+		echo ready only for openmpi
-	 mpif90 -show
+		exit 1
-     else
+	    fi
-    if [[ "$MPI_IMPL" == "openmpi" ]]; then
+	fi
-	mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
+	export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
-    fi
+	export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
-    if [[ "$MPI_IMPL" == "mpich" ]]; then
+	which mpif90
-        mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
+	mpif90 -show
-    fi
+    else
-    if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
+	if [[ "$MPI_IMPL" == "openmpi" ]]; then
-	export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
+	    mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
-        rm -f l_Base*sh l_HP*sh
+	fi
-        tries=0 ; until [ "$tries" -ge 10 ] ; do \
+	if [[ "$MPI_IMPL" == "mpich" ]]; then
-	dir_base="18673"
+            mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
-	dir_hpc="18679"
+	fi
-	base="l_BaseKit_p_2022.2.0.262"
+	if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
-	hpc="l_HPCKit_p_2022.2.0.191"
+	    export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
-        wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \
+	    export TERM=dumb
-        && wget https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \
+            rm -f l_Base*sh l_HP*sh
-	    && break ;\
+            tries=0 ; until [ "$tries" -ge 10 ] ; do \
-            tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+			  dir_base="19079"
+			  dir_hpc="19084"
+			  base="l_BaseKit_p_2023.0.0.25537_offline"
+			  hpc="l_HPCKit_p_2023.0.0.25400_offline"
+			  wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \
+			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \
+			      && break ;\
+			      tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
 
-	if [[ "$MPI_IMPL" == "intel" ]]; then
+	    if [[ "$MPI_IMPL" == "intel" ]]; then
-            mpi_bin="  " ; mpi_libdev=" " scalapack_libdev=" "
+		mpi_bin="  " ; mpi_libdev=" " scalapack_libdev=" "
+	    fi
+	fi
+	if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
+	    sudo apt-get update
+	    sudo apt-get -y install software-properties-common
+	    sudo add-apt-repository universe && sudo apt-get update
+	    if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
+		sudo  add-apt-repository -y ppa:ubuntu-toolchain-r/test 
+		pkg_extra+="gcc-11 gfortran-11 g++-11"
+	    fi
+	    if [[ "$USE_LIBXC" == "-1" ]]; then
+		pkg_extra+=" libxc-dev"
+	    fi
+	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra
+            tries=0 ; until [ "$tries" -ge 10 ] ; do \
+			  sudo apt-get -y install gfortran python3-dev  make perl  python3 rsync "$mpi_libdev" "$mpi_bin" $pkg_extra \
+			      && break ;\
+			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+
+	fi
+	if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
+            sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT   --eula accept
+            sh ./"$hpc".sh -a -c -s --action remove --install-dir  $IONEAPI_ROOT  --eula accept
+	    
+            sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT  --eula accept
+	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
+	    if [[ "$MPI_IMPL" == "intel" ]]; then
+		intel_components+=":intel.oneapi.lin.mpi.devel"
+	    fi
+            sh ./"$hpc".sh -a -c -s --action install \
+               --components  "$intel_components"  \
+               --install-dir $IONEAPI_ROOT     --eula accept
+	    rm -f ./"$hpc".sh ./"$base".sh
+	    if [[ "$?" != 0 ]]; then
+		echo "apt-get install failed: exit code " "${?}"
+		exit 1
+	    fi
+            source "$IONEAPI_ROOT"/setvars.sh || true
+	    export I_MPI_F90="$FC"
+	    "$FC" -V
+	    icc -V
+
+	fi
+	if [[ "$FC" == "flang" ]]; then
+	    if [[ "USE_AOMP" == "Y" ]]; then
+		aomp_major=14
+		aomp_minor=0-3
+		wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+		sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+		export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
+		export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
+		ls -lrt /usr/lib | grep aomp ||true
+	    else
+		aocc_version=4.0.0
+		aocc_dir=aocc-compiler-${aocc_version}
+		curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
+		tar xf ${aocc_dir}.tar
+		./${aocc_dir}/install.sh
+		source setenv_AOCC.sh
+		pwd
+	    fi
+	    flang -v
+	    which flang
+	fi
+	if [[ "$FC" == "amdflang" ]]; then
+	    sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
+	    rocm_version=5.4.1
+	    wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  sudo apt-key add -
+	    echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
+	    sudo apt-get  update -y && sudo apt-get -y install rocm-llvm openmp-extras
+	    export PATH=/opt/rocm/bin:$PATH
+	    export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
+	    amdflang -v
+	    amdclang -v
+	fi
+	if [[ "$FC" == "nvfortran" ]]; then
+	    sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
+	    nv_major=22
+	    nv_minor=11
+	    nverdot="$nv_major"."$nv_minor"
+	    nverdash="$nv_major"-"$nv_minor"
+	    arch_dpkg=`dpkg --print-architecture`
+	    echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
+	    echo '*** added hpc-sdk source to /etc/aps ***'
+	    ls -lrt /etc/apt/sources.list.d/ || true
+	    ls -lrt	/etc/apt/sources.list.d/nvhpc.list || true
+	    sudo cat /etc/apt/sources.list.d/nvhpc.list || true
+	    sudo apt-get update -y
+	    apt-cache search nvhpc
+            sudo apt-get install -y nvhpc-"$nverdash"
+	    export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
+	    export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
+	    sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
+	    
+	    export FC=nvfortran
+	    export CC=gcc
+	    nvfortran -V
+	    which nvfortran
 	fi
     fi
-    if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
+    # check for mpif90 command and exit if not present
-    sudo apt-get update
+    if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi
-    sudo apt-get -y install software-properties-common
-    sudo add-apt-repository universe && sudo apt-get update
-#    sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev"  make perl  libopenblas-dev python3 rsync
-    sudo apt-get -y install gfortran python3-dev make "$mpi_libdev" "$mpi_bin"  make perl  python3 rsync
     echo "mpif90 -show output is " `mpif90 -show` || true
     echo "which mpif90 output is " `which mpif90` ||  true
-    if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
-	sudo  add-apt-repository -y ppa:ubuntu-toolchain-r/test 
-        sudo  apt-get -y install gcc-11 gfortran-11 g++-11
-    fi
-    fi
-    if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
-        sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT   --eula accept
-        sh ./"$hpc".sh -a -c -s --action remove --install-dir  $IONEAPI_ROOT  --eula accept
-
-        sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT  --eula accept
-	intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
-	if [[ "$MPI_IMPL" == "intel" ]]; then
-	    intel_components+=":intel.oneapi.lin.mpi.devel"
-	fi
-        sh ./"$hpc".sh -a -c -s --action install \
-        --components  "$intel_components"  \
-         --install-dir $IONEAPI_ROOT     --eula accept
-	if [[ "$?" != 0 ]]; then
-	    echo "apt-get install failed: exit code " "${?}"
-	    exit 1
-	fi
-        source "$IONEAPI_ROOT"/setvars.sh || true
-	export I_MPI_F90="$FC"
-	"$FC" -V
-	icc -V
-
-    fi
-    if [[ "$FC" == "flang" ]]; then
-	if [[ "USE_AOMP" == "Y" ]]; then
-	    aomp_major=15
-	    aomp_minor=0-2
-	    wget https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
-	    sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
-	    export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
-	    export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
-	    ls -lrt /usr/lib | grep aomp ||true
-	else
-	    aocc_version=3.2.0
-	    aocc_dir=aocc-compiler-${aocc_version}
-	    curl -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
-	    tar xf ${aocc_dir}.tar
-	    ./${aocc_dir}/install.sh
-	    source setenv_AOCC.sh
-	    pwd
-	fi
-	flang -v
-	which flang
-    fi
-    if [[ "$FC" == "amdflang" ]]; then
-	sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
-	rocm_version=5.2
-	wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  sudo apt-key add -
-	echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
-	sudo apt-get  update -y && sudo apt-get -y install rocm-llvm openmp-extras
-	export PATH=/opt/rocm/bin:$PATH
-	export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
-	amdflang -v
-	amdclang -v
-    fi
-    if [[ "$FC" == "nvfortran" ]]; then
-	sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
-	nv_major=22
-	nv_minor=9
-	nverdot="$nv_major"."$nv_minor"
-	nverdash="$nv_major"-"$nv_minor"
-	arch_dpkg=`dpkg --print-architecture`
-	echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
-	echo '*** added hpc-sdk source to /etc/aps ***'
-	ls -lrt /etc/apt/sources.list.d/ || true
-	ls -lrt	/etc/apt/sources.list.d/nvhpc.list || true
-	sudo cat /etc/apt/sources.list.d/nvhpc.list || true
-	sudo apt-get update -y
-	apt-cache search nvhpc
-        sudo apt-get install -y nvhpc-"$nverdash"
-	export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
-	export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
-	sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
-
-	export FC=nvfortran
-	export CC=gcc
-	nvfortran -V
-	which nvfortran
-    fi
-    fi
 fi

travis/nwchem.bashrc

@@ -37,11 +37,12 @@ fi
 if [[ "$FC" == "amdflang" ]]; then
     export PATH=/opt/rocm/bin:$PATH
     export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
+     export BUILD_MPICH=1
 fi
 
 if [[ "$FC" == "nvfortran" ]]; then
      nv_major=22
-     nv_minor=9
+     nv_minor=11
      nverdot="$nv_major"."$nv_minor"
      export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
      export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
@@ -188,3 +189,9 @@ if [[ "$FC" == "gfortran" ]]; then
      export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed  's/xtb//')
    fi
 fi
+
+if [[ "$USE_LIBXC" == "-1" ]]; then
+    unset USE_LIBXC
+    export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
+    export LIBXC_INCLUDE=/usr/include
+fi

travis/run_qas.sh

@@ -158,6 +158,7 @@ fi
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se
 	   if [[ ! -z "$USE_LIBXC" ]]; then
@@ -167,7 +168,7 @@ fi
        if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then
 	   if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then
 	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ccsdt_w3pvdz ccsdt_ompt_w3pvdz
-	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 auh2o aump2
+	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 grad_ozone auh2o aump2
 	   fi
        fi
        if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then