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alternate sss L2 options plus test fixes. bump dkh #2949

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May 9, 2023
Merged

alternate sss L2 options plus test fixes. bump dkh #2949

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bc28b7e
alternate sss L2 options plus test fixes. bump dkh
loriab May 3, 2023
8573e40
fix docs build
loriab May 9, 2023
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Expand Up @@ -184,7 +184,7 @@ option_with_default(SIMINT_VECTOR "Vectorization type to use for simint (scalar
option_with_default(SPHINX_THEME "Theme for Sphinx documentation and extensions" sphinx_psi_theme)
option_with_default(SPHINXMAN_STRICT "Turn warnings into errors for docs target sphinxman" OFF)
option_with_default(BUILD_Libint2_GENERATOR "If prebuilt not found, don't build Libint2 from source tarball but instead build and run generator (several hours for production library). Edit angular momentum and integrals classes directly in `external/upstream/libint2/CMakeLists.txt` (requires Ninja)." OFF)
option_with_default(psi4_SHGAUSS_ORDERING "Ordering for shells of solid harmonic Gaussians: standard -- standard ordering (-l, -l+1 ... l) -or- gaussian -- the Gaussian ordering (0, 1, -1, 2, -2, ... l, -l). Changing this is experimental, expert only, and not a future plan. Internal calculations should be correct, but exports like Molden, fchk, QCSchema.Wavefunction won't be." gaussian)
option_with_default(psi4_SHGAUSS_ORDERING "Ordering for shells of solid harmonic Gaussians: standard -- standard ordering (-l, -l+1 ... l) -or- gaussian -- the Gaussian ordering (0, 1, -1, 2, -2, ... l, -l). Changing this is experimental, expert only, and not a future plan. Internal calculations should be correct and fchk files should be correct, but other exports like Molden and QCSchema.Wavefunction won't be." gaussian)
include(custom_int_orderings)


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1 change: 1 addition & 0 deletions devtools/conda-envs/docs-cf.yaml
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Expand Up @@ -10,6 +10,7 @@ dependencies:
- doxygen
- cxx-compiler
# core
- boost-cpp
- eigen
- networkx
- pybind11
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4 changes: 3 additions & 1 deletion external/upstream/dkh/CMakeLists.txt
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Expand Up @@ -13,7 +13,8 @@ if(${ENABLE_dkh})
include(ExternalProject)
message(STATUS "Suitable dkh could not be located, ${Magenta}Building dkh${ColourReset} instead.")
ExternalProject_Add(dkh_external
URL https://github.com/psi4/dkh/archive/v1.2.tar.gz
DEPENDS lapack_external
URL https://github.com/psi4/dkh/archive/319b320.tar.gz # v1.2 + cmake
UPDATE_COMMAND ""
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
Expand All @@ -27,6 +28,7 @@ if(${ENABLE_dkh})
-DBUILD_FPIC=${BUILD_FPIC}
-DENABLE_GENERIC=${ENABLE_GENERIC}
-DLIBC_INTERJECT=${LIBC_INTERJECT}
-DTargetLAPACK_DIR=${TargetLAPACK_DIR}
-DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
-DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
CMAKE_CACHE_ARGS -DCMAKE_Fortran_FLAGS:STRING=${CMAKE_Fortran_FLAGS}
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81 changes: 77 additions & 4 deletions psi4/src/psi4/libmints/writer.cc
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Expand Up @@ -29,6 +29,7 @@
#include <utility>
#include <algorithm>
#include <vector>
#include <libint2/config.h>
#include "psi4/libmints/writer.h"
#include "psi4/psi4-dec.h"
#include "psi4/physconst.h"
Expand Down Expand Up @@ -404,20 +405,72 @@ void FCHKWriter::write(const std::string &filename) {
// / -----------------------------
// \/ (2l-1)!!
//
// which is omitted in the CCA standard, adopted by Psi4. We also need to
// order basis functions to the Gaussian / GAMESS convention. Spherical
// which is omitted in the CCA standard, adopted by Psi4.
//
// We also need to order basis functions to the Gaussian / GAMESS convention.
// * When psi4_SHGAUSS_ORDERING=gaussian (usual case), spherical
// harmonics are already defined appropriately, with the exception of
// the fact that p functions are ordered 0 +1 -1, which is Z X Y, but
// the FCHK format calls for X Y Z; this is a simple reordering operation.
// * When psi4_SHGAUSS_ORDERING=standard (unusual but configurable), all
// spherical harmonics need reordering.

const double pureP[3][3] = {
const double pureP_from_gss[3][3] = {
// 0 1 2
// Psi4: Z X Y
// Psi4: 0 +1 -1
// Expected:+1 -1 0
// Expected: X Y Z
/* 0 */ {0.0, 1.0, 0.0},
/* 1 */ {0.0, 0.0, 1.0},
/* 2 */ {1.0, 0.0, 0.0},
};

const double pureP_from_sss[3][3] = {
// 0 1 2
// Psi4: -1 0 +1
// Expected: +1 -1 0
/* 0 */ {0.0, 0.0, 1.0},
/* 1 */ {1.0, 0.0, 0.0},
/* 2 */ {0.0, 1.0, 0.0}
};
const double pureD_from_sss[5][5] = {
// 0 1 2 3 4
// Psi4: -2 -1 0 +1 +2
// Expected: 0 +1 -1 +2 -2
/* 0 */ {0.0, 0.0, 1.0, 0.0, 0.0},
/* 1 */ {0.0, 0.0, 0.0, 1.0, 0.0},
/* 2 */ {0.0, 1.0, 0.0, 0.0, 0.0},
/* 3 */ {0.0, 0.0, 0.0, 0.0, 1.0},
/* 4 */ {1.0, 0.0, 0.0, 0.0, 0.0}
};
const double pureF_from_sss[7][7] = {
// 0 1 2 3 4 5 6
// Psi4: -3 -2 -1 0 +1 +2 +3
// Expected: 0 +1 -1 +2 -2 +3 -3
/* 0 */ {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
/* 1 */ {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0},
/* 2 */ {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
/* 3 */ {0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0},
/* 4 */ {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 5 */ {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0},
/* 6 */ {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}
};
const double pureG_from_sss[9][9] = {
// 0 1 2 3 4 5 6 7 8
// Psi4: -4 -3 -2 -1 0 +1 +2 +3 +4
// Expected: 0 +1 -1 +2 -2 +3 -3 +4 -4
/* 0 */ {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
/* 1 */ {0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
/* 2 */ {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 3 */ {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0},
/* 4 */ {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 5 */ {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0},
/* 6 */ {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 7 */ {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0},
/* 8 */ {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}
};

double pf1, pf2, pf3, pf4;
pf1 = 1.0; // aa
pf2 = sqrt(1.0 / 3.0); // ab
Expand Down Expand Up @@ -504,11 +557,31 @@ void FCHKWriter::write(const std::string &filename) {
int am = shell.am();
int nfunc = shell.nfunction();
if (basis->has_puream()) {
#if psi4_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_STANDARD
if (am == 1) {
for (int row = 0; row < 3; ++row)
for (int col = 0; col < 3; ++col) transmat->set(offset + row, offset + col, pureP_from_sss[row][col]);
} else if (am == 2) {
for (int row = 0; row < 5; ++row)
for (int col = 0; col < 5; ++col) transmat->set(offset + row, offset + col, pureD_from_sss[row][col]);
} else if (am == 3) {
for (int row = 0; row < 7; ++row)
for (int col = 0; col < 7; ++col) transmat->set(offset + row, offset + col, pureF_from_sss[row][col]);
} else if (am == 4) {
for (int row = 0; row < 9; ++row)
for (int col = 0; col < 9; ++col) transmat->set(offset + row, offset + col, pureG_from_sss[row][col]);
} else if (am >= 5) {
throw PSIEXCEPTION("The Psi4 FCHK writer only supports up to G shell (l=4) spherical functions");
}
#elif psi4_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_GAUSSIAN
// Spherical harmonics - everything is fine, apart from P orbitals
if (am == 1) {
for (int row = 0; row < 3; ++row)
for (int col = 0; col < 3; ++col) transmat->set(offset + row, offset + col, pureP[row][col]);
for (int col = 0; col < 3; ++col) transmat->set(offset + row, offset + col, pureP_from_gss[row][col]);
}
#else
# error "unknown value of macro psi4_SHGSHELL_ORDERING"
#endif
} else {
// Cartesians - S and P orbitals are fine, but higher terms need reordering
if (am == 2) {
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23 changes: 15 additions & 8 deletions tests/mints3/input.dat
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Expand Up @@ -9,7 +9,13 @@ molecule h2o {

h2o.R = 0.52917721067 / 0.52917720859

input_directory_simple = get_input_directory() + "/" #TEST
input_directory = get_input_directory() + "/" #TEST
input_directory_sss = get_input_directory() + "/sss_reference/" #TEST

# NOTE: mints3 is expected to fail if psi4_SHGAUSS_ORDERING=standard
# To test with standard ordering, uncomment the following line:
#input_directory = input_directory_sss

#################################################################### #TEST
# Test Angular Momentum Integrals SO #TEST
Expand All @@ -33,11 +39,11 @@ RefX = factory.create_matrix("Lx SO") #TEST
RefY = factory.create_matrix("Ly SO") #TEST
RefZ = factory.create_matrix("Lz SO") #TEST

RefX.load(input_directory + "Lx-STO-3G.dat") #TEST
RefY.load(input_directory + "Ly-STO-3G.dat") #TEST
RefZ.load(input_directory + "Lz-STO-3G.dat") #TEST
RefX.load(input_directory_simple + "Lx-STO-3G.dat") #TEST
RefY.load(input_directory_simple + "Ly-STO-3G.dat") #TEST
RefZ.load(input_directory_simple + "Lz-STO-3G.dat") #TEST

print(" -H2O STO-3G Angular Momentum Integrals:") #TEST
print(" -H2O STO-3G Angular Momentum Integrals:") #TEST
compare_matrices(RefX, Li[0], 12, "SO Lx") #TEST
compare_matrices(RefY, Li[1], 12, "SO Ly") #TEST
compare_matrices(RefZ, Li[2], 12, "SO Lz") #TEST
Expand Down Expand Up @@ -118,11 +124,11 @@ RefX = factory.create_matrix("Px SO") #TEST
RefY = factory.create_matrix("Py SO") #TEST
RefZ = factory.create_matrix("Pz SO") #TEST

RefX.load(input_directory + "Px-STO-3G.dat") #TEST
RefY.load(input_directory + "Py-STO-3G.dat") #TEST
RefZ.load(input_directory + "Pz-STO-3G.dat") #TEST
RefX.load(input_directory_simple + "Px-STO-3G.dat") #TEST
RefY.load(input_directory_simple + "Py-STO-3G.dat") #TEST
RefZ.load(input_directory_simple + "Pz-STO-3G.dat") #TEST

print(" -H2O STO-3G Nabla Integrals:") #TEST
print(" -H2O STO-3G Nabla Integrals:") #TEST
compare_matrices(RefX, Pi[0], 12, "SO Px") #TEST
compare_matrices(RefY, Pi[1], 12, "SO Py") #TEST
compare_matrices(RefZ, Pi[2], 12, "SO Pz") #TEST
Expand All @@ -137,6 +143,7 @@ factory = mints.factory() #TEST

Pi = mints.so_nabla()

# edit matrix.cc to minimize format change: `static const char *str_block_format = "%3d %3d %3d % 16.12f\n";`
#Pi[0].save("Px-6-311Gss.dat", False, False, True) #TEST
#Pi[1].save("Py-6-311Gss.dat", False, False, True) #TEST
#Pi[2].save("Pz-6-311Gss.dat", False, False, True) #TEST
Expand Down
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