diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index f957ade..e49d444 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -20,8 +20,9 @@ jobs: - name: Install trexio run: | - export VERSION=1.1.0 - wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz + export TAG=v2.1.0 + export VERSION=2.1.0 + wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz tar -zxf trexio-${VERSION}.tar.gz cd trexio-${VERSION} ./configure --prefix=/usr diff --git a/.github/workflows/vfc_test_workflow.yml b/.github/workflows/vfc_test_workflow.yml index 9376998..73b1f00 100644 --- a/.github/workflows/vfc_test_workflow.yml +++ b/.github/workflows/vfc_test_workflow.yml @@ -29,7 +29,7 @@ jobs: - name: Install trexio run: | - export VERSION=1.1.0 + export VERSION=2.1.0 wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz tar -zxf trexio-${VERSION}.tar.gz cd trexio-${VERSION} diff --git a/Makefile.am b/Makefile.am index 02aa799..c04b90a 100644 --- a/Makefile.am +++ b/Makefile.am @@ -64,7 +64,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR=\"$(QMCKL_TEST_DIR)\" lib_LTLIBRARIES = src/libqmckl.la -src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests) +src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) CLEANFILES+=$(test_qmckl_fo) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o) $(FH_TYPE_FILES) $(FH_FUNC_FILES) @@ -76,20 +76,17 @@ ln_s_verbose = $(ln_s_verbose_@AM_V@) ln_s_verbose_ = $(ln_s_verbose_@AM_DEFAULT_V@) ln_s_verbose_0 = @echo " LN_S $<"; -htmldir = share/doc/qmckl/html -textdir = share/doc/qmckl/text -htmlize_el=$(htmldir)/htmlize.el +htmldir = $(docdir)/html +textdir = $(docdir)/text +htmldir_loc = share/doc/qmckl/html +textdir_loc = share/doc/qmckl/text +htmlize_el = $(htmldir_loc)/htmlize.el dist_html_DATA = $(HTML_FILES) \ - $(htmldir)/index.html \ - $(htmldir)/qmckl.css + share/doc/qmckl/html/qmckl.css \ + share/doc/qmckl/html/index.html dist_text_DATA = $(TEXT_FILES) -$(htmldir)/index.html: $(htmldir)/README.html - $(ln_s_verbose)cd $(htmldir)/ && \ - rm -rf index.html && \ - $(LN_S) README.html index.html - html-local: $(dist_html_DATA) text: $(dist_text_DATA) @@ -99,16 +96,15 @@ doc: html text if QMCKL_DEVEL - if VFC_CI AM_LDFLAGS=-lvfc_probes -lvfc_probes_f endif -dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) $(test_qmckl_f) +EXTRA_DIST += $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) $(test_qmckl_f) BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(header_tests) -CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(htmldir)/index.html $(EXPORTED_FILES) $(header_tests) +CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(src_qmckl_f) $(test_qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(EXPORTED_FILES) $(header_tests) EXTRA_DIST += \ tools/build_doc.sh \ @@ -156,8 +152,8 @@ $(src_qmckl_f): $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(cat_h_verbose)top_builddir=$(abs_top_builddir) srcdir=$(abs_srcdir) src_qmckl_f=$(src_qmckl_f) $(srcdir)/tools/build_qmckl_f.sh $(htmlize_el): - $(MKDIR_P) $(htmldir) - $(MKDIR_P) $(textdir) + $(MKDIR_P) $(htmldir_loc) + $(MKDIR_P) $(textdir_loc) abs_srcdir=$(abs_srcdir) $(srcdir)/tools/install_htmlize.sh $(htmlize_el) tests/chbrclf.h: $(qmckl_h) diff --git a/configure.ac b/configure.ac index 57bc51b..52bfdac 100644 --- a/configure.ac +++ b/configure.ac @@ -75,6 +75,7 @@ AC_PROG_CC m4_version_prereq([2.70],[], [AC_PROG_CC_C99]) AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])]) AC_PROG_CC_C_O +AC_PROG_F77 AC_PROG_FC AC_PROG_FC_C_O AC_FC_SRCEXT([f90]) diff --git a/org/README.org b/org/README.org index ddbe385..d1b84b0 100644 --- a/org/README.org +++ b/org/README.org @@ -16,23 +16,25 @@ grep TITLE $(cat table_of_contents) | tr ':' ' ' #+end_src #+RESULTS: toc - | qmckl.org | #+TITLE | Introduction | | | - | qmckl_error.org | #+TITLE | Error | handling | | - | qmckl_context.org | #+TITLE | Context | | | - | qmckl_memory.org | #+TITLE | Memory | management | | - | qmckl_numprec.org | #+TITLE | Numerical | precision | | - | qmckl_distance.org | #+TITLE | Inter-particle | distances | | - | qmckl_nucleus.org | #+TITLE | Nucleus | | | - | qmckl_electron.org | #+TITLE | Electrons | | | - | qmckl_ao.org | #+TITLE | Atomic | Orbitals | | - | qmckl_mo.org | #+TITLE | Molecular | Orbitals | | - | qmckl_jastrow.org | #+TITLE | Jastrow | Factor | | - | qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | | - | qmckl_utils.org | #+TITLE | Utility | functions | | - | qmckl_blas.org | #+TITLE | BLAS | functions | | - | qmckl_trexio.org | #+TITLE | TREXIO | I/O | library | - | qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | | - | qmckl_tests.org | #+TITLE | Data | for | Tests | + | qmckl.org | #+TITLE | Introduction | | | + | qmckl_ao.org | #+TITLE | Atomic | Orbitals | | + | qmckl_blas.org | #+TITLE | BLAS | functions | | + | qmckl_context.org | #+TITLE | Context | | | + | qmckl_determinant.org | #+TITLE | Slater | Determinant | | + | qmckl_distance.org | #+TITLE | Inter-particle | distances | | + | qmckl_electron.org | #+TITLE | Electrons | | | + | qmckl_error.org | #+TITLE | Error | handling | | + | qmckl_jastrow.org | #+TITLE | Jastrow | Factor | | + | qmckl_local_energy.org | #+TITLE | Local | Energy | | + | qmckl_memory.org | #+TITLE | Memory | management | | + | qmckl_mo.org | #+TITLE | Molecular | Orbitals | | + | qmckl_numprec.org | #+TITLE | Numerical | precision | | + | qmckl_nucleus.org | #+TITLE | Nucleus | | | + | qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | | + | qmckl_utils.org | #+TITLE | Utility | functions | | + | qmckl_trexio.org | #+TITLE | TREXIO | I/O | library | + | qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | | + | qmckl_tests.org | #+TITLE | Data | for | Tests | #+begin_src python :var data=toc :exports results :results raw result = [] @@ -45,19 +47,21 @@ return '\n'.join(result) #+RESULTS: - [[./qmckl.html][Introduction]] - - [[./qmckl_error.html][Error handling]] - - [[./qmckl_context.html][Context]] - - [[./qmckl_memory.html][Memory management]] - - [[./qmckl_numprec.html][Numerical precision]] - - [[./qmckl_distance.html][Inter-particle distances]] - - [[./qmckl_nucleus.html][Nucleus]] - - [[./qmckl_electron.html][Electrons]] - [[./qmckl_ao.html][Atomic Orbitals]] - - [[./qmckl_mo.html][Molecular Orbitals]] + - [[./qmckl_blas.html][BLAS functions]] + - [[./qmckl_context.html][Context]] + - [[./qmckl_determinant.html][Slater Determinant]] + - [[./qmckl_distance.html][Inter-particle distances]] + - [[./qmckl_electron.html][Electrons]] + - [[./qmckl_error.html][Error handling]] - [[./qmckl_jastrow.html][Jastrow Factor]] + - [[./qmckl_local_energy.html][Local Energy]] + - [[./qmckl_memory.html][Memory management]] + - [[./qmckl_mo.html][Molecular Orbitals]] + - [[./qmckl_numprec.html][Numerical precision]] + - [[./qmckl_nucleus.html][Nucleus]] - [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]] - [[./qmckl_utils.html][Utility functions]] - - [[./qmckl_blas.html][BLAS functions]] - [[./qmckl_trexio.html][TREXIO I/O library]] - [[./qmckl_verificarlo.html][Verificarlo CI]] - [[./qmckl_tests.html][Data for Tests]] diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 0807e83..6c04a00 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -2,10 +2,12 @@ #+SETUPFILE: ../tools/theme.setup #+INCLUDE: ../tools/lib.org +* Introduction + The atomic basis set is defined as a list of shells. Each shell $s$ is centered on a nucleus $A$, possesses a given angular momentum $l$ and a radial function $R_s$. The radial function is a linear combination of -\emph{primitive} functions that can be of type Slater ($p=1$) or +/primitive/ functions that can be of type Slater ($p=1$) or Gaussian ($p=2$): \[ @@ -14,7 +16,7 @@ Gaussian ($p=2$): \exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right). \] -In the case of Gaussian functions, $n_s$ is always zero. The +In the case of Gaussian functions, $n_s$ is always zero. The normalization factor $\mathcal{N}_s$ ensures that all the functions of the shell are normalized (integrate) to unity. Usually, basis sets are given a combination of normalized primitives, so the normalization @@ -37,9 +39,6 @@ In this section we describe first how the basis set is stored in the context, and then we present the kernels used to compute the values, gradients and Laplacian of the atomic basis functions. -* TODO [0/1] Missing features :noexport: - - [ ] Error messages to tell what is missing when initializing - * Headers :noexport: #+begin_src elisp :noexport :results none (org-babel-lob-ingest "../tools/lib.org") @@ -102,88 +101,78 @@ int main() { * Context - The following arrays are stored in the context: +** Constant data - |---------------------+---------------+----------------------------------------------------------------------| - | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | - | ~shell_num~ | | Number of shells | - | ~prim_num~ | | Total number of primitives | - | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | - | ~nucleus_shell_num~ | ~[nucl_num]~ | Number of shells per nucleus | - | ~shell_ang_mom~ | ~[shell_num]~ | Angular momentum of each shell | - | ~shell_prim_num~ | ~[shell_num]~ | Number of primitives in each shell | - | ~shell_prim_index~ | ~[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array | - | ~shell_factor~ | ~[shell_num]~ | Normalization factor for each shell | - | ~exponent~ | ~[prim_num]~ | Array of exponents | - | ~coefficient~ | ~[prim_num]~ | Array of coefficients | - | ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives | - | ~ao_num~ | | Number of AOs | - | ~ao_cartesian~ | | If true, use polynomials. Otherwise, use spherical harmonics | - | ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO | - | ~ao_shell~ | ~[ao_num]~ | For each AO, specify to which shell it belongs | + The following arrays are stored in the context, and need to be set + when initializing the library: - Computed data: + #+NAME: constant_data + |---------------------+----------------------+----------------------------------------------------------------------| + | Variable | Type | Description | + |---------------------+----------------------+----------------------------------------------------------------------| + | ~type~ | ~char~ | Gaussian (~'G'~) or Slater (~'S'~) | + | ~shell_num~ | ~int64_t~ | Number of shells | + | ~prim_num~ | ~int64_t~ | Total number of primitives | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | Index of the first shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | Number of shells per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | Angular momentum of each shell | + | ~shell_prim_num~ | ~int64_t[shell_num]~ | Number of primitives in each shell | + | ~shell_prim_index~ | ~int64_t[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array | + | ~shell_factor~ | ~double[shell_num]~ | Normalization factor for each shell | + | ~exponent~ | ~double[prim_num]~ | Array of exponents | + | ~coefficient~ | ~double[prim_num]~ | Array of coefficients | + | ~prim_factor~ | ~double[prim_num]~ | Normalization factors of the primtives | + | ~ao_num~ | ~int64_t~ | Number of AOs | + | ~ao_cartesian~ | ~bool~ | If true, use polynomials. Otherwise, use spherical harmonics | + | ~ao_factor~ | ~double[ao_num]~ | Normalization factor of the AO | - |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| - | ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients | - | ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus | - | ~nucleus_max_ang_mom~ | ~[nucl_num]~ | Maximum angular momentum for each nucleus | - | ~nucleus_range~ | ~[nucl_num]~ | Distance beyond which all the AOs are zero | - |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| - | ~primitive_vgl~ | ~[5][elec_num][prim_num]~ | Value, gradients, Laplacian of the primitives at electron positions | - | ~primitive_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the primitives at electron positions | - | ~shell_vgl~ | ~[5][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions | - | ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions | - | ~ao_vgl~ | ~[5][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions | - | ~ao_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions | - |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| - | ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus | - | ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives | - | ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives | - | ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives | + For H_2 with the following basis set, - For H_2 with the following basis set, - - #+NAME: basis - #+BEGIN_EXAMPLE + #+NAME: basis + #+BEGIN_EXAMPLE HYDROGEN S 5 -1 3.387000E+01 6.068000E-03 -2 5.095000E+00 4.530800E-02 -3 1.159000E+00 2.028220E-01 -4 3.258000E-01 5.039030E-01 -5 1.027000E-01 3.834210E-01 + 1 3.387000E+01 6.068000E-03 + 2 5.095000E+00 4.530800E-02 + 3 1.159000E+00 2.028220E-01 + 4 3.258000E-01 5.039030E-01 + 5 1.027000E-01 3.834210E-01 S 1 -1 3.258000E-01 1.000000E+00 + 1 3.258000E-01 1.000000E+00 S 1 -1 1.027000E-01 1.000000E+00 + 1 1.027000E-01 1.000000E+00 P 1 -1 1.407000E+00 1.000000E+00 + 1 1.407000E+00 1.000000E+00 P 1 -1 3.880000E-01 1.000000E+00 + 1 3.880000E-01 1.000000E+00 D 1 -1 1.057000E+00 1.0000000 - #+END_EXAMPLE + 1 1.057000E+00 1.0000000 + #+END_EXAMPLE - we have: + we have: - #+NAME: params - #+BEGIN_EXAMPLE + #+NAME: params + #+BEGIN_EXAMPLE type = 'G' shell_num = 12 prim_num = 20 ao_num = 38 + nucleus_index = [0 , 6] + shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2] shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.] shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1] shell_prim_index = [0 , 5 , 6 , 7 , 8 , 9 , 10, 15, 16, 17, 18, 19] + exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057] + coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0] + prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01 3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01, @@ -191,11 +180,85 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664 7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01, 1.8135965626177861e+00 ] - #+END_EXAMPLE + #+END_EXAMPLE -** Data structure + A scalar variable ~$V$~ present in this table can be set or get by + calling the functions: - #+begin_src c :comments org :tangle (eval h_private_type) + #+NAME: template_scalar_c + #+begin_src C :tangle no +qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context, + const $type_of_V$ $V$); + +qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context, + $type_of_V$ const $V$); + #+end_src + + #+begin_src f90 :tangle no +interface + integer(c_int32_t) function qmckl_set_ao_basis_$V$ (context, $V$) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + $f_type_of_V$ , intent(in) , value :: $V$ + end function qmckl_set_ao_basis_$V$ +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_$V$ (context, $V$) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + $f_type_of_V$ , intent(out) :: $V$ + end function qmckl_get_ao_basis_$V$ +end interface + #+end_src + For array variables, use the rule: + + #+NAME: template_array_c + #+begin_src C :tangle no +qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context, + const $type_of_V$ $V$, + const int64_t size_max); + +qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context, + $type_of_V$ const $V$, + const int64_t size_max); + #+end_src + + #+begin_src f90 :tangle no +interface + integer(c_int32_t) function qmckl_set_ao_basis_$V$ (context, & + $V$, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + $f_type_of_V$ , intent(in) , value :: $V$ + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_$V$ +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_$V$ (context, & + $V$, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + $f_type_of_V$ , intent(out) :: $V$ + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_$V$ +end interface + #+end_src + +*** Data structure :noexport: + + #+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_ao_basis_struct { int64_t shell_num; int64_t prim_num; @@ -227,20 +290,20 @@ typedef struct qmckl_ao_basis_struct { bool ao_cartesian; char type; } qmckl_ao_basis_struct; - #+end_src + #+end_src - The ~uninitialized~ integer contains one bit set to one for each - initialization function which has not been called. It becomes equal - to zero after all initialization functions have been called. The - struct is then initialized and ~provided == true~. - Some values are initialized by default, and are not concerned by - this mechanism. + The ~uninitialized~ integer contains one bit set to one for each + initialization function which has not been called. It becomes equal + to zero after all initialization functions have been called. The + struct is then initialized and ~provided == true~. + Some values are initialized by default, and are not concerned by + this mechanism. - #+begin_src c :comments org :tangle (eval h_private_func) + #+begin_src c :comments org :tangle (eval h_private_func) qmckl_exit_code qmckl_init_ao_basis(qmckl_context context); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) + #+begin_src c :comments org :tangle (eval c) qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { @@ -260,28 +323,1029 @@ qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) { return QMCKL_SUCCESS; } - #+end_src + #+end_src -** Access functions +*** Initialization functions - In the following functions, when an array is passed as an argument - the size of the array should be also passed to check that the array - is large enough to accept the data. + ~size_max~ is the dimension of the input array, which should be + equal of larger than the value given in the table of section [[Context]]. - #+NAME:post - #+begin_src c :exports none -if ( (ctx->ao_basis.uninitialized & mask) != 0) { - return NULL; +**** C interface + + #+NAME:pre2 + #+begin_src c :exports none +if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_*", + NULL); + } + +qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + #+end_src + + #+NAME:post2 + #+begin_src c :exports none +ctx->ao_basis.uninitialized &= ~mask; +ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0); +if (ctx->ao_basis.provided) { + qmckl_exit_code rc_ = qmckl_finalize_basis(context); + if (rc_ != QMCKL_SUCCESS) return rc_; + } + +return QMCKL_SUCCESS; + #+end_src + + To set the basis set, all the following functions need to be + called. + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_type (qmckl_context context, + const char basis_type); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_type(qmckl_context context, + const char basis_type) +{ + <> + + if (basis_type != 'G' && basis_type != 'S') { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_type", + NULL); + } + + int32_t mask = 1; + ctx->ao_basis.type = basis_type; + + <> } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_shell_num (qmckl_context context, + const int64_t shell_num); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_shell_num (qmckl_context context, + const int64_t shell_num) +{ + <> + + if (shell_num <= 0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "shell_num <= 0"); + } + + const int64_t prim_num = ctx->ao_basis.prim_num; + + if (0L < prim_num && prim_num < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "shell_num > prim_num"); + } + + int32_t mask = 1 << 1; + ctx->ao_basis.shell_num = shell_num; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_prim_num (qmckl_context context, + const int64_t prim_num); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_prim_num (qmckl_context context, + const int64_t prim_num) +{ + <> + + if (prim_num <= 0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "prim_num must be positive"); + } + + const int64_t shell_num = ctx->ao_basis.shell_num; + + if (shell_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_shell_num", + "shell_num is not set"); + } + + if (prim_num < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "prim_num < shell_num"); + } + + int32_t mask = 1 << 2; + ctx->ao_basis.prim_num = prim_num; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_ao_num (qmckl_context context, + const int64_t ao_num); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_ao_num (qmckl_context context, + const int64_t ao_num) +{ + <> + + if (ao_num <= 0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "ao_num must be positive"); + } + + const int64_t shell_num = ctx->ao_basis.shell_num; + if (shell_num <= 0L) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "shell_num is not set"); + } + + if (ao_num < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_ao_basis_shell_num", + "ao_num < shell_num"); + } + + int32_t mask = 1 << 12; + ctx->ao_basis.ao_num = ao_num; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_nucleus_index (qmckl_context context, + const int64_t* nucleus_index, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_nucleus_index (qmckl_context context, + const int64_t* nucleus_index, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 4; + + const int64_t nucl_num = ctx->nucleus.num; + + if (nucl_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_nucleus_index", + "nucl_num is not set"); + } + + if (size_max < nucl_num) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_nucleus_index", + "input array too small"); + } + + if (ctx->ao_basis.nucleus_index != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_index); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_nucleus_index", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = nucl_num * sizeof(int64_t); + int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_nucleus_index", + NULL); + } + + memcpy(new_array, nucleus_index, mem_info.size); + + ctx->ao_basis.nucleus_index = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context, + const int64_t* nucleus_shell_num, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context, + const int64_t* nucleus_shell_num, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 3; + + const int64_t nucl_num = ctx->nucleus.num; + + if (nucl_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_nucleus_shell_num", + "shell_num is not set"); + } + + if (size_max < nucl_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_nucleus_shell_num", + "input array too small"); + } + + if (ctx->ao_basis.nucleus_shell_num != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_shell_num); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_nucleus_shell_num", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = nucl_num * sizeof(int64_t); + int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_nucleus_shell_num", + NULL); + } + + memcpy(new_array, nucleus_shell_num, mem_info.size); + + ctx->ao_basis.nucleus_shell_num = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, + const int32_t* shell_ang_mom, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, + const int32_t* shell_ang_mom, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 5; + + const int64_t shell_num = ctx->ao_basis.shell_num; + + if (shell_num == 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_shell_ang_mom", + "shell_num is not set"); + } + + if (size_max < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_shell_ang_mom", + "input array too small"); + } + + if (ctx->ao_basis.shell_ang_mom != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_ang_mom); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_shell_ang_mom", + NULL); + } + } + + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = shell_num * sizeof(int32_t); + int32_t * new_array = (int32_t*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_shell_ang_mom", + NULL); + } + + memcpy(new_array, shell_ang_mom, mem_info.size); + + ctx->ao_basis.shell_ang_mom = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_num (qmckl_context context, + const int64_t* shell_prim_num, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_num (qmckl_context context, + const int64_t* shell_prim_num, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 6; + + const int64_t shell_num = ctx->ao_basis.shell_num; + + if (shell_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_shell_prim_num", + "shell_num is not set"); + } + + if (size_max < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_shell_prim_num", + "input array too small"); + } + + if (ctx->ao_basis.shell_prim_num != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_num); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_shell_prim_num", + NULL); + } + } + + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = shell_num * sizeof(int64_t); + int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_shell_prim_num", + NULL); + } + + memcpy(new_array, shell_prim_num, mem_info.size); + + ctx->ao_basis.shell_prim_num = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_index (qmckl_context context, + const int64_t* shell_prim_index, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_shell_prim_index (qmckl_context context, + const int64_t* shell_prim_index, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 7; + + const int64_t shell_num = ctx->ao_basis.shell_num; + + if (shell_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_shell_prim_index", + "shell_num is not set"); + } + + if (size_max < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_shell_prim_index", + "input array too small"); + } + + if (ctx->ao_basis.shell_prim_index != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_index); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_shell_prim_index", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = shell_num * sizeof(int64_t); + int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_shell_prim_index", + NULL); + } + + memcpy(new_array, shell_prim_index, mem_info.size); + + ctx->ao_basis.shell_prim_index = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_shell_factor (qmckl_context context, + const double* shell_factor, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_shell_factor (qmckl_context context, + const double* shell_factor, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 8; + + const int64_t shell_num = ctx->ao_basis.shell_num; + + if (shell_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_shell_factor", + "shell_num is not set"); + } + + if (size_max < shell_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_shell_factor", + "input array too small"); + } + + if (ctx->ao_basis.shell_factor != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_factor); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_shell_factor", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = shell_num * sizeof(double); + double* new_array = (double*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_shell_factor", + NULL); + } + + memcpy(new_array, shell_factor, mem_info.size); + + ctx->ao_basis.shell_factor = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_exponent (qmckl_context context, + const double* exponent, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_exponent (qmckl_context context, + const double* exponent, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 9; + + const int64_t prim_num = ctx->ao_basis.prim_num; + + if (prim_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_exponent", + "prim_num is not set"); + } + + if (size_max < prim_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_exponent", + "input array too small"); + } + + if (ctx->ao_basis.exponent != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.exponent); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_exponent", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = prim_num * sizeof(double); + double* new_array = (double*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_exponent", + NULL); + } + + memcpy(new_array, exponent, mem_info.size); + + ctx->ao_basis.exponent = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_coefficient (qmckl_context context, + const double* coefficient, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_coefficient (qmckl_context context, + const double* coefficient, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 10; + + const int64_t prim_num = ctx->ao_basis.prim_num; + + if (prim_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_coefficient", + "prim_num is not set"); + } + + if (size_max < prim_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_coefficient", + "input array too small"); + } + + if (ctx->ao_basis.coefficient != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.coefficient); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_coefficient", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = prim_num * sizeof(double); + double* new_array = (double*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_coefficient", + NULL); + } + + memcpy(new_array, coefficient, mem_info.size); + + ctx->ao_basis.coefficient = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_prim_factor (qmckl_context context, + const double* prim_factor, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_prim_factor (qmckl_context context, + const double* prim_factor, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 11; + + const int64_t prim_num = ctx->ao_basis.prim_num; + + if (prim_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_prim_factor", + "prim_num is not set"); + } + + if (size_max < prim_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_prim_factor", + "input array too small"); + } + + if (ctx->ao_basis.prim_factor != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.prim_factor); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_prim_factor", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = prim_num * sizeof(double); + double* new_array = (double*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_prim_factor", + NULL); + } + + memcpy(new_array, prim_factor, mem_info.size); + + ctx->ao_basis.prim_factor = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_ao_factor (qmckl_context context, + const double* ao_factor, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_ao_factor (qmckl_context context, + const double* ao_factor, + const int64_t size_max) +{ + <> + + int32_t mask = 1 << 13; + + const int64_t ao_num = ctx->ao_basis.ao_num; + + if (ao_num <= 0L) { + return qmckl_failwith( context, + QMCKL_FAILURE, + "qmckl_set_ao_basis_ao_factor", + "ao_num is not set"); + } + + if (size_max < ao_num) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_set_ao_basis_ao_factor", + "input array too small"); + } + + if (ctx->ao_basis.ao_factor != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.ao_factor); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_ao_basis_ao_factor", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ao_num * sizeof(double); + double* new_array = (double*) qmckl_malloc(context, mem_info); + + if (new_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_set_ao_basis_ao_factor", + NULL); + } + + memcpy(new_array, ao_factor, mem_info.size); + + ctx->ao_basis.ao_factor = new_array; + + <> +} + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_set_ao_basis_cartesian (qmckl_context context, + const bool cartesian); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_set_ao_basis_cartesian (qmckl_context context, + const bool cartesian) +{ + <> + + int32_t mask = 1; + ctx->ao_basis.ao_cartesian = cartesian; + + <> +} + #+end_src + +**** Fortran interface + + #+begin_src f90 :tangle (eval fh_func) :comments org +interface + integer(c_int32_t) function qmckl_set_ao_basis_type (context, & + basis_type) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + character(c_char) , intent(in) , value :: basis_type + end function qmckl_set_ao_basis_type +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: num + end function qmckl_set_ao_basis_shell_num +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: num + end function qmckl_set_ao_basis_prim_num +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, & + idx, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: idx(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_nucleus_index +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context, & + shell_num, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: shell_num(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_nucleus_shell_num +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_shell_ang_mom(context, & + shell_ang_mom, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int32_t) , intent(in) :: shell_ang_mom(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_shell_ang_mom +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_num(context, & + shell_prim_num, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: shell_prim_num(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_shell_prim_num +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_index(context, & + shell_prim_index, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: shell_prim_index(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_shell_prim_index +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_shell_factor(context, & + shell_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: shell_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_shell_factor +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_exponent(context, & + exponent, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: exponent(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_exponent +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_coefficient(context, & + coefficient, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: coefficient(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_coefficient +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_prim_factor(context, & + prim_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: prim_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_prim_factor +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_ao_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: num + end function qmckl_set_ao_basis_ao_num +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_cartesian(context, & + cartesian) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + logical (c_bool) , intent(in) , value :: cartesian + end function qmckl_set_ao_basis_cartesian +end interface + +interface + integer(c_int32_t) function qmckl_set_ao_basis_ao_factor(context, & + ao_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(in) :: ao_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_set_ao_basis_ao_factor +end interface + #+end_src + +*** Access functions + + ~size_max~ is the dimension of the input array, which should be + equal of larger than the value given in the table of section [[Context]]. + +**** C interface + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_type (const qmckl_context context, - char* const type); - #+end_src + char* const basis_type); + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_type (const qmckl_context context, char* const basis_type) @@ -309,19 +1373,20 @@ qmckl_get_ao_basis_type (const qmckl_context context, assert (ctx->ao_basis.type != (char) 0); - ,*basis_type = ctx->ao_basis.type; + basis_type[0] = ctx->ao_basis.type; return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_shell_num (const qmckl_context context, int64_t* const shell_num); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_shell_num (const qmckl_context context, int64_t* const shell_num) @@ -350,15 +1415,16 @@ qmckl_get_ao_basis_shell_num (const qmckl_context context, return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_prim_num (const qmckl_context context, int64_t* const prim_num); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_prim_num (const qmckl_context context, int64_t* const prim_num) @@ -388,16 +1454,17 @@ qmckl_get_ao_basis_prim_num (const qmckl_context context, return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context, int64_t* const nucleus_shell_num, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context, int64_t* const nucleus_shell_num, @@ -437,20 +1504,22 @@ qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context, } assert (ctx->ao_basis.nucleus_shell_num != NULL); - memcpy(nucleus_shell_num, ctx->ao_basis.nucleus_shell_num, ctx->nucleus.num * sizeof(int64_t)); + memcpy(nucleus_shell_num, ctx->ao_basis.nucleus_shell_num, + (size_t) ctx->nucleus.num * sizeof(int64_t)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_nucleus_index (const qmckl_context context, int64_t* const nucleus_index, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_nucleus_index (const qmckl_context context, int64_t* const nucleus_index, @@ -490,21 +1559,23 @@ qmckl_get_ao_basis_nucleus_index (const qmckl_context context, } assert (ctx->ao_basis.nucleus_index != NULL); - memcpy(nucleus_index, ctx->ao_basis.nucleus_index, ctx->nucleus.num * sizeof(int64_t)); + memcpy(nucleus_index, ctx->ao_basis.nucleus_index, + (size_t) ctx->nucleus.num * sizeof(int64_t)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context, int32_t* const shell_ang_mom, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context, int32_t* const shell_ang_mom, @@ -544,21 +1615,23 @@ qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context, } assert (ctx->ao_basis.shell_ang_mom != NULL); - memcpy(shell_ang_mom, ctx->ao_basis.shell_ang_mom, ctx->ao_basis.shell_num * sizeof(int32_t)); + memcpy(shell_ang_mom, ctx->ao_basis.shell_ang_mom, + (size_t) ctx->ao_basis.shell_num * sizeof(int32_t)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_shell_prim_num (const qmckl_context context, int64_t* const shell_prim_num, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_shell_prim_num (const qmckl_context context, int64_t* const shell_prim_num, @@ -598,21 +1671,23 @@ qmckl_get_ao_basis_shell_prim_num (const qmckl_context context, } assert (ctx->ao_basis.shell_prim_num != NULL); - memcpy(shell_prim_num, ctx->ao_basis.shell_prim_num, ctx->ao_basis.shell_num * sizeof(int64_t)); + memcpy(shell_prim_num, ctx->ao_basis.shell_prim_num, + (size_t) ctx->ao_basis.shell_num * sizeof(int64_t)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_shell_prim_index (const qmckl_context context, int64_t* const shell_prim_index, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_shell_prim_index (const qmckl_context context, int64_t* const shell_prim_index, @@ -652,19 +1727,21 @@ qmckl_get_ao_basis_shell_prim_index (const qmckl_context context, } assert (ctx->ao_basis.shell_prim_index != NULL); - memcpy(shell_prim_index, ctx->ao_basis.shell_prim_index, ctx->ao_basis.shell_num * sizeof(int64_t)); + memcpy(shell_prim_index, ctx->ao_basis.shell_prim_index, + (size_t) ctx->ao_basis.shell_num * sizeof(int64_t)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_shell_factor (const qmckl_context context, double* const shell_factor, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_shell_factor (const qmckl_context context, double* const shell_factor, @@ -704,21 +1781,23 @@ qmckl_get_ao_basis_shell_factor (const qmckl_context context, } assert (ctx->ao_basis.shell_factor != NULL); - memcpy(shell_factor, ctx->ao_basis.shell_factor, ctx->ao_basis.shell_num * sizeof(double)); + memcpy(shell_factor, ctx->ao_basis.shell_factor, + (size_t) ctx->ao_basis.shell_num * sizeof(double)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_exponent (const qmckl_context context, double* const exponent, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_exponent (const qmckl_context context, double* const exponent, @@ -758,19 +1837,21 @@ qmckl_get_ao_basis_exponent (const qmckl_context context, } assert (ctx->ao_basis.exponent != NULL); - memcpy(exponent, ctx->ao_basis.exponent, ctx->ao_basis.prim_num * sizeof(double)); + memcpy(exponent, ctx->ao_basis.exponent, + (size_t) ctx->ao_basis.prim_num * sizeof(double)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_coefficient (const qmckl_context context, double* const coefficient, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_coefficient (const qmckl_context context, double* const coefficient, @@ -809,21 +1890,23 @@ qmckl_get_ao_basis_coefficient (const qmckl_context context, "Array too small. Expected prim_num"); } assert (ctx->ao_basis.coefficient != NULL); - memcpy(coefficient, ctx->ao_basis.coefficient, ctx->ao_basis.prim_num * sizeof(double)); + memcpy(coefficient, ctx->ao_basis.coefficient, + (size_t) ctx->ao_basis.prim_num * sizeof(double)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_prim_factor (const qmckl_context context, double* const prim_factor, const int64_t size_max); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_prim_factor (const qmckl_context context, double* const prim_factor, @@ -863,20 +1946,21 @@ qmckl_get_ao_basis_prim_factor (const qmckl_context context, } assert (ctx->ao_basis.prim_factor != NULL); - memcpy(prim_factor, ctx->ao_basis.prim_factor, ctx->ao_basis.prim_num * sizeof(double)); + memcpy(prim_factor, ctx->ao_basis.prim_factor, + (size_t) ctx->ao_basis.prim_num * sizeof(double)); return QMCKL_SUCCESS; } + #+end_src - #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none + #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_get_ao_basis_ao_num (const qmckl_context context, int64_t* const ao_num); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_ao_num (const qmckl_context context, int64_t* const ao_num) @@ -907,9 +1991,17 @@ qmckl_get_ao_basis_ao_num (const qmckl_context context, } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + + #+begin_src c :comments org :tangle (eval h_func) +qmckl_exit_code +qmckl_get_ao_basis_ao_factor (const qmckl_context context, + double* const ao_factor, + const int64_t size_max); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_ao_basis_ao_factor (const qmckl_context context, double* const ao_factor, @@ -952,22 +2044,17 @@ qmckl_get_ao_basis_ao_factor (const qmckl_context context, memcpy(ao_factor, ctx->ao_basis.ao_factor, ctx->ao_basis.ao_num * sizeof(double)); return QMCKL_SUCCESS; } - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval h_func) :exports none -qmckl_exit_code qmckl_get_ao_basis_ao_factor (const qmckl_context context, - double* const ao_factor, - const int64_t size_max); - #+end_src - When all the data for the AOs have been provided, the following - function returns ~true~. + When all the data for the AOs have been provided, the following + function returns ~true~. - #+begin_src c :comments org :tangle (eval h_func) + #+begin_src c :comments org :tangle (eval h_func) bool qmckl_ao_basis_provided (const qmckl_context context); - #+end_src + #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none bool qmckl_ao_basis_provided(const qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { @@ -979,626 +2066,423 @@ bool qmckl_ao_basis_provided(const qmckl_context context) { return ctx->ao_basis.provided; } - #+end_src + #+end_src -** Initialization functions +**** Fortran interface - To set the basis set, all the following functions need to be - called. + #+begin_src f90 :tangle (eval fh_func) :comments org +interface + integer(c_int32_t) function qmckl_get_ao_basis_type (context, & + basis_type) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + character(c_char) , intent(out) :: basis_type + end function qmckl_get_ao_basis_type +end interface - #+begin_src c :comments org :tangle (eval h_func) -qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t); -qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num); -qmckl_exit_code qmckl_set_ao_basis_prim_num (qmckl_context context, const int64_t prim_num); -qmckl_exit_code qmckl_set_ao_basis_ao_num (qmckl_context context, const int64_t ao_num); -qmckl_exit_code qmckl_set_ao_basis_nucleus_index (qmckl_context context, const int64_t * nucleus_index); -qmckl_exit_code qmckl_set_ao_basis_nucleus_shell_num(qmckl_context context, const int64_t * nucleus_shell_num); -qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, const int32_t * shell_ang_mom); -qmckl_exit_code qmckl_set_ao_basis_shell_prim_num (qmckl_context context, const int64_t * shell_prim_num); -qmckl_exit_code qmckl_set_ao_basis_shell_prim_index (qmckl_context context, const int64_t * shell_prim_index); -qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, const double * shell_factor); -qmckl_exit_code qmckl_set_ao_basis_exponent (qmckl_context context, const double * exponent); -qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient); -qmckl_exit_code qmckl_set_ao_basis_prim_factor (qmckl_context context, const double * prim_factor); -qmckl_exit_code qmckl_set_ao_basis_ao_factor (qmckl_context context, const double * ao_factor); -qmckl_exit_code qmckl_set_ao_basis_cartesian (qmckl_context context, const bool cartesian); - #+end_src +interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: num + end function qmckl_get_ao_basis_shell_num +end interface - #+NAME:pre2 - #+begin_src c :exports none -if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { - return qmckl_failwith( context, - QMCKL_INVALID_CONTEXT, - "qmckl_get_ao_basis_*", - NULL); +interface + integer(c_int32_t) function qmckl_get_ao_basis_prim_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: num + end function qmckl_get_ao_basis_prim_num +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_nucleus_shell_num(context, & + shell_num, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: shell_num(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_nucleus_shell_num +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_nucleus_index(context, & + idx, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: idx(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_nucleus_index +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_ang_mom(context, & + shell_ang_mom, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int32_t) , intent(out) :: shell_ang_mom(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_shell_ang_mom +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_prim_num(context, & + shell_prim_num, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: shell_prim_num(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_shell_prim_num +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_prim_index(context, & + shell_prim_index, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: shell_prim_index(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_shell_prim_index +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_factor(context, & + shell_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(out) :: shell_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_shell_factor +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_exponent(context, & + exponent, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(out) :: exponent(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_exponent +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_coefficient(context, & + coefficient, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(out) :: coefficient(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_coefficient +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_prim_factor(context, & + prim_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(out) :: prim_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_prim_factor +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_ao_num(context, & + num) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(out) :: num + end function qmckl_get_ao_basis_ao_num +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_cartesian(context, & + cartesian) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + logical (c_bool) , intent(out) :: cartesian + end function qmckl_get_ao_basis_cartesian +end interface + +interface + integer(c_int32_t) function qmckl_get_ao_basis_ao_factor(context, & + ao_factor, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + real (c_double) , intent(out) :: ao_factor(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_ao_factor +end interface + #+end_src + +*** Test :noexport: + + #+begin_src c :tangle (eval c_test) :exports none :exports none +const int64_t nucl_num = chbrclf_nucl_num; +const double* nucl_charge = chbrclf_charge; +const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); + +qmckl_exit_code rc; +rc = qmckl_set_nucleus_num (context, nucl_num); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0])); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_nucleus_charge(context, nucl_charge); +assert(rc == QMCKL_SUCCESS); + +assert(qmckl_nucleus_provided(context)); + + +const int64_t shell_num = chbrclf_shell_num; +const int64_t prim_num = chbrclf_prim_num; +const int64_t ao_num = chbrclf_ao_num; +const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]); +const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]); +const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]); +const int64_t * shell_prim_num = &(chbrclf_basis_shell_prim_num[0]); +const int64_t * shell_prim_index = &(chbrclf_basis_shell_prim_index[0]); +const double * shell_factor = &(chbrclf_basis_shell_factor[0]); +const double * exponent = &(chbrclf_basis_exponent[0]); +const double * coefficient = &(chbrclf_basis_coefficient[0]); +const double * prim_factor = &(chbrclf_basis_prim_factor[0]); +const double * ao_factor = &(chbrclf_basis_ao_factor[0]); + +const char typ = 'G'; + +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_type (context, typ); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_shell_num (context, shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_prim_num (context, prim_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_exponent (context, exponent, prim_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_coefficient (context, coefficient, prim_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, prim_num); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_ao_basis_ao_num(context, ao_num); +assert(rc == QMCKL_SUCCESS); + +rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, ao_num); +assert(rc == QMCKL_SUCCESS); + +assert(qmckl_ao_basis_provided(context)); + +int64_t shell_num_test ; +int64_t prim_num_test ; +int64_t ao_num_test ; +int64_t * nucleus_index_test ; +int64_t * nucleus_shell_num_test; +int32_t * shell_ang_mom_test ; +int64_t * shell_prim_num_test ; +int64_t * shell_prim_index_test ; +double * shell_factor_test ; +double * exponent_test ; +double * coefficient_test ; +double * prim_factor_test ; +double * ao_factor_test ; +char typ_test ; + + +rc = qmckl_get_ao_basis_type (context, &typ_test); +assert (rc == QMCKL_SUCCESS); +assert(typ == typ_test); + +rc = qmckl_get_ao_basis_shell_num (context, &shell_num_test); +assert (rc == QMCKL_SUCCESS); +assert(shell_num == shell_num_test); + +rc = qmckl_get_ao_basis_prim_num (context, &prim_num_test); +assert (rc == QMCKL_SUCCESS); +assert(prim_num == prim_num_test); + +nucleus_index_test = (int64_t*) malloc (nucl_num * sizeof(int64_t)); +rc = qmckl_get_ao_basis_nucleus_index (context, nucleus_index_test, nucl_num); +assert (rc == QMCKL_SUCCESS); +for (int64_t i=0 ; i < nucl_num ; ++i) { + assert(nucleus_index_test[i] == nucleus_index[i]); + } +free(nucleus_index_test); + +nucleus_shell_num_test = (int64_t*) malloc ( nucl_num * sizeof(int64_t)); +rc = qmckl_get_ao_basis_nucleus_shell_num (context, nucleus_shell_num_test, nucl_num); +assert (rc == QMCKL_SUCCESS); + +for (int64_t i=0 ; i < nucl_num ; ++i) { + assert(nucleus_shell_num_test[i] == nucleus_shell_num[i]); } -qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; - #+end_src +shell_ang_mom_test = (int32_t*) malloc ( shell_num * sizeof(int32_t)); +rc = qmckl_get_ao_basis_shell_ang_mom (context, shell_ang_mom_test, shell_num); +assert (rc == QMCKL_SUCCESS); - #+NAME:post2 - #+begin_src c :exports none -ctx->ao_basis.uninitialized &= ~mask; -ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0); -if (ctx->ao_basis.provided) { - qmckl_exit_code rc_ = qmckl_finalize_basis(context); - if (rc_ != QMCKL_SUCCESS) return rc_; +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_ang_mom_test[i] == shell_ang_mom[i]); } -return QMCKL_SUCCESS; - #+end_src +shell_factor_test = (double*) malloc ( shell_num * sizeof(double)); +rc = qmckl_get_ao_basis_shell_factor (context, shell_factor_test, shell_num); +assert (rc == QMCKL_SUCCESS); - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_type(qmckl_context context, const char t) { - <> - - if (t != 'G' && t != 'S') { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_type", - NULL); - } - - int32_t mask = 1; - ctx->ao_basis.type = t; - - <> +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_factor_test[i] == shell_factor[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_shell_num(qmckl_context context, const int64_t shell_num) { - <> +shell_prim_num_test = (int64_t*) malloc ( shell_num * sizeof(int64_t)); +rc = qmckl_get_ao_basis_shell_prim_num (context, shell_prim_num_test, shell_num); +assert (rc == QMCKL_SUCCESS); - if (shell_num <= 0) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "shell_num <= 0"); - } - - const int64_t prim_num = ctx->ao_basis.prim_num; - - if (0L < prim_num && prim_num < shell_num) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "shell_num > prim_num"); - } - - int32_t mask = 1 << 1; - ctx->ao_basis.shell_num = shell_num; - - <> +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_prim_num_test[i] == shell_prim_num[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_prim_num(qmckl_context context, const int64_t prim_num) { - <> +shell_prim_index_test = (int64_t*) malloc ( shell_num * sizeof(int64_t)); +rc = qmckl_get_ao_basis_shell_prim_index (context, shell_prim_index_test, shell_num); +assert (rc == QMCKL_SUCCESS); - if (prim_num <= 0) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "prim_num must be positive"); - } - - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_shell_num", - "shell_num is not set"); - } - - if (prim_num < shell_num) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "prim_num < shell_num"); - } - - int32_t mask = 1 << 2; - ctx->ao_basis.prim_num = prim_num; - - <> +for (int64_t i=0 ; i < shell_num ; ++i) { + assert(shell_prim_index_test[i] == shell_prim_index[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_nucleus_shell_num(qmckl_context context, const int64_t* nucleus_shell_num) { - <> +exponent_test = (double*) malloc ( prim_num * sizeof(double)); +rc = qmckl_get_ao_basis_exponent(context, exponent_test, prim_num); +assert (rc == QMCKL_SUCCESS); - int32_t mask = 1 << 3; - - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_nucleus_shell_num", - "shell_num is not set"); - } - - if (ctx->ao_basis.nucleus_shell_num != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_shell_num); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_nucleus_shell_num", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(int64_t); - int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_nucleus_shell_num", - NULL); - } - - memcpy(new_array, nucleus_shell_num, mem_info.size); - - ctx->ao_basis.nucleus_shell_num = new_array; - - <> +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(exponent_test[i] == exponent[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_nucleus_index(qmckl_context context, const int64_t* nucleus_index) { - <> +coefficient_test = (double*) malloc ( prim_num * sizeof(double)); +rc = qmckl_get_ao_basis_coefficient(context, coefficient_test, prim_num); +assert (rc == QMCKL_SUCCESS); - int32_t mask = 1 << 4; - - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_nucleus_index", - "shell_num is not set"); - } - - if (ctx->ao_basis.nucleus_index != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_index); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_nucleus_index", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(int64_t); - int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_nucleus_index", - NULL); - } - - memcpy(new_array, nucleus_index, mem_info.size); - - ctx->ao_basis.nucleus_index = new_array; - - <> +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(coefficient_test[i] == coefficient[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const int32_t* shell_ang_mom) { - <> +prim_factor_test = (double*) malloc ( prim_num * sizeof(double)); +rc = qmckl_get_ao_basis_prim_factor (context, prim_factor_test, prim_num); +assert (rc == QMCKL_SUCCESS); - int32_t mask = 1 << 5; - - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num == 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_shell_ang_mom", - "shell_num is not set"); - } - - if (ctx->ao_basis.shell_ang_mom != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_ang_mom); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_shell_ang_mom", - NULL); - } - } - - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(int32_t); - int32_t * new_array = (int32_t*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_shell_ang_mom", - NULL); - } - - memcpy(new_array, shell_ang_mom, mem_info.size); - - ctx->ao_basis.shell_ang_mom = new_array; - - <> +for (int64_t i=0 ; i < prim_num ; ++i) { + assert(prim_factor_test[i] == prim_factor[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const int64_t* shell_prim_num) { - <> +rc = qmckl_get_ao_basis_ao_num(context, &ao_num_test); +assert(ao_num == ao_num_test); - int32_t mask = 1 << 6; +ao_factor_test = (double*) malloc ( ao_num * sizeof(double)); +rc = qmckl_get_ao_basis_ao_factor (context, ao_factor_test, ao_num); +assert (rc == QMCKL_SUCCESS); - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_shell_prim_num", - "shell_num is not set"); - } - - if (ctx->ao_basis.shell_prim_num != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_num); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_shell_prim_num", - NULL); - } - } - - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(int64_t); - int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_shell_prim_num", - NULL); - } - - memcpy(new_array, shell_prim_num, mem_info.size); - - ctx->ao_basis.shell_prim_num = new_array; - - <> +for (int64_t i=0 ; i < ao_num ; ++i) { + assert(ao_factor_test[i] == ao_factor[i]); } - #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, const int64_t* shell_prim_index) { - <> + #+end_src - int32_t mask = 1 << 7; +** Computed data - const int64_t shell_num = ctx->ao_basis.shell_num; + The following data is computed as described in the next sections: - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_shell_prim_index", - "shell_num is not set"); - } + |----------------------+----------------------------------+-----------------------------------------------------------------------------------------------| + | Variable | Type | Description | + |----------------------+----------------------------------+-----------------------------------------------------------------------------------------------| + | ~primitive_vgl~ | ~double[5][elec_num][prim_num]~ | Value, gradients, Laplacian of the primitives at electron positions | + | ~primitive_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the primitives at electron positions | + | ~shell_vgl~ | ~double[5][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions | + | ~shell_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at electron positions | + | ~ao_vgl~ | ~double[5][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions | + | ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at electron positions | - if (ctx->ao_basis.shell_prim_index != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_index); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_shell_prim_index", - NULL); - } - } - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(int64_t); - int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); +*** After initialization - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_shell_prim_index", - NULL); - } + When the basis set is completely entered, extra data structures may be + computed to accelerate the calculations. The primitives within each + contraction are sorted in ascending order of their exponents, such + that as soon as a primitive is zero all the following functions + vanish. Also, it is possible to compute a nuclear radius beyond which + all the primitives are zero up to the numerical accuracy defined in + the context. - memcpy(new_array, shell_prim_index, mem_info.size); + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_finalize_basis (qmckl_context context); + #+end_src - ctx->ao_basis.shell_prim_index = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const double* shell_factor) { - <> - - int32_t mask = 1 << 8; - - const int64_t shell_num = ctx->ao_basis.shell_num; - - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_shell_factor", - "shell_num is not set"); - } - - - if (ctx->ao_basis.shell_factor != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_factor); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_shell_factor", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = shell_num * sizeof(double); - double* new_array = (double*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_shell_factor", - NULL); - } - - memcpy(new_array, shell_factor, mem_info.size); - - ctx->ao_basis.shell_factor = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double* exponent) { - <> - - int32_t mask = 1 << 9; - - const int64_t prim_num = ctx->ao_basis.prim_num; - - if (prim_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_exponent", - "prim_num is not set"); - } - - if (ctx->ao_basis.exponent != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.exponent); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_exponent", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = prim_num * sizeof(double); - double* new_array = (double*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_exponent", - NULL); - } - - memcpy(new_array, exponent, mem_info.size); - - ctx->ao_basis.exponent = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const double* coefficient) { - <> - - int32_t mask = 1 << 10; - - const int64_t prim_num = ctx->ao_basis.prim_num; - - if (prim_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_coefficient", - "prim_num is not set"); - } - - if (ctx->ao_basis.coefficient != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.coefficient); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_coefficient", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = prim_num * sizeof(double); - double* new_array = (double*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_coefficient", - NULL); - } - - memcpy(new_array, coefficient, mem_info.size); - - ctx->ao_basis.coefficient = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const double* prim_factor) { - <> - - int32_t mask = 1 << 11; - - const int64_t prim_num = ctx->ao_basis.prim_num; - - if (prim_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_prim_factor", - "prim_num is not set"); - } - - - if (ctx->ao_basis.prim_factor != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.prim_factor); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_prim_factor", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = prim_num * sizeof(double); - double* new_array = (double*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_prim_factor", - NULL); - } - - memcpy(new_array, prim_factor, mem_info.size); - - ctx->ao_basis.prim_factor = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_ao_num(qmckl_context context, const int64_t ao_num) { - <> - - if (ao_num <= 0) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "ao_num must be positive"); - } - - const int64_t shell_num = ctx->ao_basis.shell_num; - if (shell_num <= 0L) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "shell_num is not set"); - } - - if (ao_num < shell_num) { - return qmckl_failwith( context, - QMCKL_INVALID_ARG_2, - "qmckl_set_ao_basis_shell_num", - "ao_num < shell_num"); - } - - int32_t mask = 1 << 12; - ctx->ao_basis.ao_num = ao_num; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_ao_factor(qmckl_context context, const double* ao_factor) { - <> - - int32_t mask = 1 << 13; - - const int64_t ao_num = ctx->ao_basis.ao_num; - - if (ao_num <= 0L) { - return qmckl_failwith( context, - QMCKL_FAILURE, - "qmckl_set_ao_basis_ao_factor", - "ao_num is not set"); - } - - - if (ctx->ao_basis.ao_factor != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.ao_factor); - if (rc != QMCKL_SUCCESS) { - return qmckl_failwith( context, rc, - "qmckl_set_ao_basis_ao_factor", - NULL); - } - } - - qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = ao_num * sizeof(double); - double* new_array = (double*) qmckl_malloc(context, mem_info); - - if (new_array == NULL) { - return qmckl_failwith( context, - QMCKL_ALLOCATION_FAILED, - "qmckl_set_ao_basis_ao_factor", - NULL); - } - - memcpy(new_array, ao_factor, mem_info.size); - - ctx->ao_basis.ao_factor = new_array; - - <> -} - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_set_ao_basis_cartesian(qmckl_context context, const bool t) { - <> - - int32_t mask = 1; - ctx->ao_basis.ao_cartesian = t; - - <> -} - #+end_src - - When the basis set is completely entered, other data structures are - computed to accelerate the calculations. The primitives within each - contraction are sorted in ascending order of their exponents, such - that as soon as a primitive is zero all the following functions - vanish. Also, it is possible to compute a nuclear radius beyond which - all the primitives are zero up to the numerical accuracy defined in - the context. - - #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none -qmckl_exit_code qmckl_finalize_basis(qmckl_context context); - #+end_src - - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { @@ -1726,406 +2610,238 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { /* TODO : sort the basis set here */ return QMCKL_SUCCESS; } - #+end_src + #+end_src -** Fortran interfaces +*** Access functions + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_ao_basis_primitive_vgl (qmckl_context context, + double* const primitive_vgl, + const int64_t size_max); + #+end_src + + Returns the array of values, gradients an Laplacian of primitive + basis functions evaluated at the current coordinates. + See section [[Computation of primitives]]. + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_ao_basis_primitive_vgl (qmckl_context context, + double* const primitive_vgl, + const int64_t size_max) +{ + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_primitive_vgl", + NULL); + } + + if (size_max <= 0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_primitive_vgl", + "size_max <= 0"); + } + + qmckl_exit_code rc; + + rc = qmckl_provide_ao_basis_primitive_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int64_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_primitive_vgl", + "input array too small"); + } + memcpy(primitive_vgl, ctx->ao_basis.primitive_vgl, (size_t) sze * sizeof(double)); + + return QMCKL_SUCCESS; +} + #+end_src #+begin_src f90 :tangle (eval fh_func) :comments org :exports none -interface - integer(c_int32_t) function qmckl_set_ao_basis_type (context, t) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - character(c_char) , intent(in) , value :: t - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, num) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: num - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, num) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: num - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, idx) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: idx(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context,shell_num) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: shell_num(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_shell_ang_mom(context,shell_ang_mom) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int32_t) , intent(in) :: shell_ang_mom(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_num(context,shell_prim_num) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: shell_prim_num(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_index(context,shell_prim_index) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: shell_prim_index(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_shell_factor(context,shell_factor) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: shell_factor(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_exponent(context,exponent) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: exponent(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_coefficient(context,coefficient) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: coefficient(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_prim_factor(context,prim_factor) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: prim_factor(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_ao_num(context, num) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: num - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_ao_factor(context,ao_factor) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - real (c_double) , intent(in) :: ao_factor(*) - end function -end interface -interface - integer(c_int32_t) function qmckl_set_ao_basis_cartesian(context,cartesian) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - logical (c_bool) , intent(in) , value :: cartesian - end function -end interface - #+end_src + interface + integer(c_int32_t) function qmckl_get_ao_basis_primitive_vgl & + (context, primitive_vgl, size_max) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none -** Test :noexport: - - #+begin_src c :tangle (eval c_test) :exports none :exports none -const int64_t nucl_num = chbrclf_nucl_num; -const double* nucl_charge = chbrclf_charge; -const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); - -qmckl_exit_code rc; -rc = qmckl_set_nucleus_num (context, nucl_num); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0])); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_set_nucleus_charge(context, nucl_charge); -assert(rc == QMCKL_SUCCESS); - -assert(qmckl_nucleus_provided(context)); + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: primitive_vgl(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function + end interface + #+end_src -const int64_t shell_num = chbrclf_shell_num; -const int64_t prim_num = chbrclf_prim_num; -const int64_t ao_num = chbrclf_ao_num; -const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]); -const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]); -const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]); -const int64_t * shell_prim_num = &(chbrclf_basis_shell_prim_num[0]); -const int64_t * shell_prim_index = &(chbrclf_basis_shell_prim_index[0]); -const double * shell_factor = &(chbrclf_basis_shell_factor[0]); -const double * exponent = &(chbrclf_basis_exponent[0]); -const double * coefficient = &(chbrclf_basis_coefficient[0]); -const double * prim_factor = &(chbrclf_basis_prim_factor[0]); -const double * ao_factor = &(chbrclf_basis_ao_factor[0]); + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_ao_basis_shell_vgl (qmckl_context context, + double* const shell_vgl, + const int64_t size_max); + #+end_src -const char typ = 'G'; + Returns the array of values, gradients an Laplacian of contracted shells + evaluated at the current coordinates. See section [[Computation of shells]]. -assert(!qmckl_ao_basis_provided(context)); + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_ao_basis_shell_vgl (qmckl_context context, + double* const shell_vgl, + const int64_t size_max) +{ + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_shell_vgl", + NULL); + } -rc = qmckl_set_ao_basis_type (context, typ); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); + qmckl_exit_code rc; -rc = qmckl_set_ao_basis_shell_num (context, shell_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); + rc = qmckl_provide_ao_basis_shell_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; -rc = qmckl_set_ao_basis_prim_num (context, prim_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); + int64_t sze = ctx->ao_basis.shell_num * 5 * ctx->electron.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_shell_vgl", + "input array too small"); + } + memcpy(shell_vgl, ctx->ao_basis.shell_vgl, (size_t)sze * sizeof(double)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_exponent (context, exponent); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_coefficient (context, coefficient); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_ao_basis_provided(context)); - -rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_set_ao_basis_ao_num(context, ao_num); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); -assert(rc == QMCKL_SUCCESS); - -assert(qmckl_ao_basis_provided(context)); - -int64_t shell_num_test ; -int64_t prim_num_test ; -int64_t ao_num_test ; -int64_t * nucleus_index_test ; -int64_t * nucleus_shell_num_test; -int32_t * shell_ang_mom_test ; -int64_t * shell_prim_num_test ; -int64_t * shell_prim_index_test ; -double * shell_factor_test ; -double * exponent_test ; -double * coefficient_test ; -double * prim_factor_test ; -double * ao_factor_test ; -char typ_test ; - - -rc = qmckl_get_ao_basis_type (context, &typ_test); -assert (rc == QMCKL_SUCCESS); -assert(typ == typ_test); - -rc = qmckl_get_ao_basis_shell_num (context, &shell_num_test); -assert (rc == QMCKL_SUCCESS); -assert(shell_num == shell_num_test); - -rc = qmckl_get_ao_basis_prim_num (context, &prim_num_test); -assert (rc == QMCKL_SUCCESS); -assert(prim_num == prim_num_test); - -nucleus_index_test = (int64_t*) malloc (nucl_num * sizeof(int64_t)); -rc = qmckl_get_ao_basis_nucleus_index (context, nucleus_index_test, nucl_num); -assert (rc == QMCKL_SUCCESS); -for (int64_t i=0 ; i < nucl_num ; ++i) { - assert(nucleus_index_test[i] == nucleus_index[i]); - } -free(nucleus_index_test); - -nucleus_shell_num_test = (int64_t*) malloc ( nucl_num * sizeof(int64_t)); -rc = qmckl_get_ao_basis_nucleus_shell_num (context, nucleus_shell_num_test, nucl_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < nucl_num ; ++i) { - assert(nucleus_shell_num_test[i] == nucleus_shell_num[i]); - } - -shell_ang_mom_test = (int32_t*) malloc ( shell_num * sizeof(int32_t)); -rc = qmckl_get_ao_basis_shell_ang_mom (context, shell_ang_mom_test, shell_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < shell_num ; ++i) { - assert(shell_ang_mom_test[i] == shell_ang_mom[i]); - } - -shell_factor_test = (double*) malloc ( shell_num * sizeof(double)); -rc = qmckl_get_ao_basis_shell_factor (context, shell_factor_test, shell_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < shell_num ; ++i) { - assert(shell_factor_test[i] == shell_factor[i]); + return QMCKL_SUCCESS; } + #+end_src -shell_prim_num_test = (int64_t*) malloc ( shell_num * sizeof(int64_t)); -rc = qmckl_get_ao_basis_shell_prim_num (context, shell_prim_num_test, shell_num); -assert (rc == QMCKL_SUCCESS); + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl & + (context, shell_vgl, size_max) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none -for (int64_t i=0 ; i < shell_num ; ++i) { - assert(shell_prim_num_test[i] == shell_prim_num[i]); + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: shell_vgl(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function + end interface + #+end_src + + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code +qmckl_get_ao_basis_ao_vgl (qmckl_context context, + double* const ao_vgl, + const int64_t size_max); + #+end_src + + Returns the array of values, gradients an Laplacian of the atomic orbitals + evaluated at the current coordinates. + See section [[Combining radial and polynomial parts]]. + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code +qmckl_get_ao_basis_ao_vgl (qmckl_context context, + double* const ao_vgl, + const int64_t size_max) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_INVALID_CONTEXT, + "qmckl_get_ao_basis_ao_vgl", + NULL); + } + + qmckl_exit_code rc; + + rc = qmckl_provide_ao_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int64_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_3, + "qmckl_get_ao_basis_ao_vgl", + "input array too small"); + } + memcpy(ao_vgl, ctx->ao_basis.ao_vgl, (size_t) sze * sizeof(double)); + + return QMCKL_SUCCESS; } + #+end_src -shell_prim_index_test = (int64_t*) malloc ( shell_num * sizeof(int64_t)); -rc = qmckl_get_ao_basis_shell_prim_index (context, shell_prim_index_test, shell_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < shell_num ; ++i) { - assert(shell_prim_index_test[i] == shell_prim_index[i]); -} - -exponent_test = (double*) malloc ( prim_num * sizeof(double)); -rc = qmckl_get_ao_basis_exponent(context, exponent_test, prim_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < prim_num ; ++i) { - assert(exponent_test[i] == exponent[i]); -} - -coefficient_test = (double*) malloc ( prim_num * sizeof(double)); -rc = qmckl_get_ao_basis_coefficient(context, coefficient_test, prim_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < prim_num ; ++i) { - assert(coefficient_test[i] == coefficient[i]); -} - -prim_factor_test = (double*) malloc ( prim_num * sizeof(double)); -rc = qmckl_get_ao_basis_prim_factor (context, prim_factor_test, prim_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < prim_num ; ++i) { - assert(prim_factor_test[i] == prim_factor[i]); -} - -rc = qmckl_get_ao_basis_ao_num(context, &ao_num_test); -assert(ao_num == ao_num_test); - -ao_factor_test = (double*) malloc ( ao_num * sizeof(double)); -rc = qmckl_get_ao_basis_ao_factor (context, ao_factor_test, ao_num); -assert (rc == QMCKL_SUCCESS); - -for (int64_t i=0 ; i < ao_num ; ++i) { - assert(ao_factor_test[i] == ao_factor[i]); -} - - #+end_src + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_get_ao_basis_ao_vgl (context, & + ao_vgl, size_max) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: ao_vgl(*) + integer (c_int64_t) , intent(in) , value :: size_max + end function qmckl_get_ao_basis_ao_vgl + end interface + #+end_src * Radial part -** TODO Helper functions to accelerate calculations ** General functions for Gaussian basis functions - ~qmckl_ao_gaussian_vgl~ computes the values, gradients and - Laplacians at a given point of ~n~ Gaussian functions centered at - the same point: + ~qmckl_ao_gaussian_vgl~ computes the values, gradients and + Laplacians at a given point of ~n~ Gaussian functions centered at + the same point: - \[ v_i = \exp(-a_i |X-R|^2) \] - \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] - \[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \] - \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] - \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] + \[ v_i = \exp(-a_i |X-R|^2) \] + \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] + \[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \] + \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] + \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] - |--------------+--------+------------------------------------------------------| - | ~context~ | input | Global state | - | ~X(3)~ | input | Array containing the coordinates of the points | - | ~R(3)~ | input | Array containing the x,y,z coordinates of the center | - | ~n~ | input | Number of computed Gaussians | - | ~A(n)~ | input | Exponents of the Gaussians | - | ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians | - | ~ldv~ | input | Leading dimension of array ~VGL~ | - |--------------+--------+------------------------------------------------------| + |--------------+------------------+------------------------------------------------------| + | Variable | Type | Description | + |--------------+------------------+------------------------------------------------------| + | ~context~ | ~qmckl_context~ | Global state | + | ~X(3)~ | ~double[3]~ | Array containing the coordinates of the points | + | ~R(3)~ | ~double[3]~ | Array containing the x,y,z coordinates of the center | + | ~n~ | ~int64_t~ | Number of computed Gaussians | + | ~A(n)~ | ~double[n]~ | Exponents of the Gaussians | + | ~VGL(ldv,5)~ | ~double[5][ldv]~ | Value, gradients and Laplacian of the Gaussians | + | ~ldv~ | ~int64_t~ | Leading dimension of array ~VGL~ | + |--------------+------------------+------------------------------------------------------| - Requirements + Requirements: - - ~context~ is not 0 - - ~n~ > 0 - - ~ldv~ >= 5 - - ~A(i)~ > 0 for all ~i~ - - ~X~ is allocated with at least $3 \times 8$ bytes - - ~R~ is allocated with at least $3 \times 8$ bytes - - ~A~ is allocated with at least $n \times 8$ bytes - - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes + - ~context~ \ne 0 + - ~n~ > 0 + - ~ldv~ >= 5 + - ~A(i)~ > 0 for all ~i~ + - ~X~ is allocated with at least $3 \times 8$ bytes + - ~R~ is allocated with at least $3 \times 8$ bytes + - ~A~ is allocated with at least $n \times 8$ bytes + - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes - #+begin_src c :tangle (eval h_func) + #+begin_src c :tangle (eval h_func) qmckl_exit_code qmckl_ao_gaussian_vgl(const qmckl_context context, const double *X, @@ -2134,9 +2850,9 @@ qmckl_ao_gaussian_vgl(const qmckl_context context, const int64_t *A, const double *VGL, const int64_t ldv); - #+end_src + #+end_src - #+begin_src f90 :tangle (eval f) + #+begin_src f90 :tangle (eval f) integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) use qmckl implicit none @@ -2197,9 +2913,9 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i end do end function qmckl_ao_gaussian_vgl_f - #+end_src + #+end_src - #+begin_src f90 :tangle (eval f) :exports none + #+begin_src f90 :tangle (eval f) :exports none integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -2214,12 +2930,12 @@ integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) integer, external :: qmckl_ao_gaussian_vgl_f info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) end function qmckl_ao_gaussian_vgl - #+end_src + #+end_src - #+begin_src f90 :tangle (eval fh_func) :exports none + #+begin_src f90 :tangle (eval fh_func) :exports none interface - integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & - bind(C) + integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, & + X, R, n, A, VGL, ldv) bind(C) use, intrinsic :: iso_c_binding integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: ldv @@ -2228,10 +2944,11 @@ end function qmckl_ao_gaussian_vgl real (c_double) , intent(out) :: VGL(ldv,5) end function qmckl_ao_gaussian_vgl end interface - #+end_src + #+end_src - # Test - #+begin_src f90 :tangle (eval f_test) +*** Test :noexport: + + #+begin_src f90 :tangle (eval f_test) integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) use qmckl implicit none @@ -2296,49 +3013,167 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) deallocate(VGL) end function test_qmckl_ao_gaussian_vgl - #+end_src + #+end_src - #+begin_src c :tangle (eval c_test) :exports none - int test_qmckl_ao_gaussian_vgl(qmckl_context context); - assert(0 == test_qmckl_ao_gaussian_vgl(context)); - #+end_src + #+begin_src c :tangle (eval c_test) :exports none +int test_qmckl_ao_gaussian_vgl(qmckl_context context); +assert(0 == test_qmckl_ao_gaussian_vgl(context)); + #+end_src + +** TODO General functions for Slater basis functions :noexport: +** TODO General functions for Radial functions on a grid :noexport: +** TODO Helper functions to accelerate calculations :noexport: + + |--------------------------+---------------------+--------------------------------------------------------| + | Variable | Type | Description | + |--------------------------+---------------------+--------------------------------------------------------| + | ~coefficient_normalized~ | ~double[prim_num]~ | Normalized primitive coefficients | + | ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | Index of the first primitive for each nucleus | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | Maximum angular momentum for each nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | Distance beyond which all the AOs are zero | + |--------------------------+---------------------+--------------------------------------------------------| + | ~nucl_shell_index~ | ~int64_t[nucl_num]~ | Index of the first shell for each nucleus | + | ~exponent_sorted~ | ~double[prim_num]~ | Array of exponents for sorted primitives | + | ~coeff_norm_sorted~ | ~double[prim_num]~ | Array of normalized coefficients for sorted primitives | + | ~prim_factor_sorted~ | ~double[prim_num]~ | Normalization factors of the sorted primtives | -** TODO General functions for Slater basis functions -** TODO General functions for Radial functions on a grid ** Computation of primitives + :PROPERTIES: + :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: -*** Get + #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args + | Variable | Type | In/Out | Description | + |----------------------+---------------------------------+--------+--------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~prim_num~ | ~int64_t~ | in | Number of primitives | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st primitive of each nucleus | + | ~elec_coord~ | ~double[3][elec_num]~ | in | Electron coordinates | + | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | + | ~primitive_vgl~ | ~double[5][elec_num][prim_num]~ | out | Value, gradients and Laplacian of the primitives | - #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* const primitive_vgl); - #+end_src + #+CALL: generate_c_header(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* const primitive_vgl) { + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl ( + const qmckl_context context, + const int64_t prim_num, + const int64_t elec_num, + const int64_t nucl_num, + const int64_t* nucleus_prim_index, + const double* elec_coord, + const double* nucl_coord, + const double* expo, + double* const primitive_vgl ); + #+end_src - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { - return qmckl_failwith( context, - QMCKL_INVALID_CONTEXT, - "qmckl_get_ao_basis_primitive_vgl", - NULL); - } - qmckl_exit_code rc; + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( & + context, prim_num, elec_num, nucl_num, & + nucleus_prim_index, elec_coord, nucl_coord, & + expo, primitive_vgl) & + result(info) - rc = qmckl_provide_ao_basis_primitive_vgl(context); - if (rc != QMCKL_SUCCESS) return rc; + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: prim_num + integer*8 , intent(in) :: nucl_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1) + double precision , intent(in) :: elec_coord(elec_num,3) + double precision , intent(in) :: nucl_coord(nucl_num,3) + double precision , intent(in) :: expo(prim_num) + double precision , intent(out) :: primitive_vgl(prim_num,elec_num,5) - qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; - assert (ctx != NULL); + integer*8 :: inucl, iprim, ielec + double precision :: x, y, z, two_a, ar2, r2, v, cutoff - size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num; - memcpy(primitive_vgl, ctx->ao_basis.primitive_vgl, sze * sizeof(double)); + info = QMCKL_SUCCESS - return QMCKL_SUCCESS; -} - #+end_src + ! Don't compute exponentials when the result will be almost zero. + cutoff = -dlog(1.d-15) -*** Provide + do inucl=1,nucl_num + ! C is zero-based, so shift bounds by one + do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1) + do ielec = 1, elec_num + x = elec_coord(ielec,1) - nucl_coord(inucl,1) + y = elec_coord(ielec,2) - nucl_coord(inucl,2) + z = elec_coord(ielec,3) - nucl_coord(inucl,3) + + r2 = x*x + y*y + z*z + ar2 = expo(iprim)*r2 + if (ar2 > cutoff) cycle + + v = dexp(-ar2) + two_a = -2.d0 * expo(iprim) * v + + primitive_vgl(iprim, ielec, 1) = v + primitive_vgl(iprim, ielec, 2) = two_a * x + primitive_vgl(iprim, ielec, 3) = two_a * y + primitive_vgl(iprim, ielec, 4) = two_a * z + primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2) + + end do + end do + end do + +end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f + #+end_src + + #+CALL: generate_c_interface(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_ao_basis_primitive_gaussian_vgl & + (context, & + prim_num, & + elec_num, & + nucl_num, & + nucleus_prim_index, & + elec_coord, & + nucl_coord, & + expo, & + primitive_vgl) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: prim_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num) + real (c_double ) , intent(in) :: elec_coord(elec_num,3) + real (c_double ) , intent(in) :: nucl_coord(elec_num,3) + real (c_double ) , intent(in) :: expo(prim_num) + real (c_double ) , intent(out) :: primitive_vgl(prim_num,elec_num,5) + + integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f + info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f & + (context, & + prim_num, & + elec_num, & + nucl_num, & + nucleus_prim_index, & + elec_coord, & + nucl_coord, & + expo, & + primitive_vgl) + + end function qmckl_compute_ao_basis_primitive_gaussian_vgl + #+end_src + +*** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context); @@ -2413,135 +3248,9 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context) } #+end_src -*** Compute - :PROPERTIES: - :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: +*** Test :noexport: - #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args - | qmckl_context | context | in | Global state | - | int64_t | prim_num | in | Number of primitives | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nuclei | - | int64_t | nucleus_prim_index[nucl_num] | in | Index of the 1st primitive of each nucleus | - | double | elec_coord[3][elec_num] | in | Electron coordinates | - | double | nucl_coord[3][elec_num] | in | Nuclear coordinates | - | double | expo[prim_num] | in | Exponents of the primitives | - | double | primitive_vgl[5][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives | - - #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, & - prim_num, elec_num, nucl_num, & - nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) & - result(info) - use qmckl - implicit none - integer(qmckl_context), intent(in) :: context - integer*8 , intent(in) :: prim_num - integer*8 , intent(in) :: nucl_num - integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1) - double precision , intent(in) :: elec_coord(elec_num,3) - double precision , intent(in) :: nucl_coord(nucl_num,3) - double precision , intent(in) :: expo(prim_num) - double precision , intent(out) :: primitive_vgl(prim_num,elec_num,5) - - integer*8 :: inucl, iprim, ielec - double precision :: x, y, z, two_a, ar2, r2, v, cutoff - - info = QMCKL_SUCCESS - - ! Don't compute exponentials when the result will be almost zero. - cutoff = -dlog(1.d-15) - - do inucl=1,nucl_num - ! C is zero-based, so shift bounds by one - do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1) - do ielec = 1, elec_num - x = elec_coord(ielec,1) - nucl_coord(inucl,1) - y = elec_coord(ielec,2) - nucl_coord(inucl,2) - z = elec_coord(ielec,3) - nucl_coord(inucl,3) - - r2 = x*x + y*y + z*z - ar2 = expo(iprim)*r2 - if (ar2 > cutoff) cycle - - v = dexp(-ar2) - two_a = -2.d0 * expo(iprim) * v - - primitive_vgl(iprim, ielec, 1) = v - primitive_vgl(iprim, ielec, 2) = two_a * x - primitive_vgl(iprim, ielec, 3) = two_a * y - primitive_vgl(iprim, ielec, 4) = two_a * z - primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2) - - end do - end do - end do - -end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f - #+end_src - - #+begin_src c :tangle (eval h_private_func) :comments org :exports none -qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl( - const qmckl_context context, - const int64_t prim_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t* nucleus_prim_index, - const double* elec_coord, - const double* nucl_coord, - const double* expo, - double* const primitive_vgl); - #+end_src - - #+CALL: generate_c_interface(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_ao_basis_primitive_gaussian_vgl & - (context, & - prim_num, & - elec_num, & - nucl_num, & - nucleus_prim_index, & - elec_coord, & - nucl_coord, & - expo, & - primitive_vgl) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: prim_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num) - real (c_double ) , intent(in) :: elec_coord(elec_num,3) - real (c_double ) , intent(in) :: nucl_coord(elec_num,3) - real (c_double ) , intent(in) :: expo(prim_num) - real (c_double ) , intent(out) :: primitive_vgl(prim_num,elec_num,5) - - integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f - info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f & - (context, & - prim_num, & - elec_num, & - nucl_num, & - nucleus_prim_index, & - elec_coord, & - nucl_coord, & - expo, & - primitive_vgl) - - end function qmckl_compute_ao_basis_primitive_gaussian_vgl - #+end_src - - #+begin_src python :results output :exports none + #+begin_src python :results output :exports none :exports none import numpy as np def f(a,x,y): @@ -2585,48 +3294,47 @@ print ( "[7][4][26] : %e"% lf(a,x,y)) : [7][3][26] : 3.495056e-03 : [7][4][26] : 2.040013e-02 -*** Test - - #+begin_src c :tangle (eval c_test) :exports none + #+begin_src c :tangle (eval c_test) :exports none { #define walk_num chbrclf_walk_num #define elec_num chbrclf_elec_num #define prim_num chbrclf_prim_num -int64_t elec_up_num = chbrclf_elec_up_num; -int64_t elec_dn_num = chbrclf_elec_dn_num; -double* elec_coord = &(chbrclf_elec_coord[0][0][0]); + int64_t elec_up_num = chbrclf_elec_up_num; + int64_t elec_dn_num = chbrclf_elec_dn_num; + double* elec_coord = &(chbrclf_elec_coord[0][0][0]); -rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); + assert (rc == QMCKL_SUCCESS); -rc = qmckl_set_electron_walk_num (context, walk_num); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_walk_num (context, walk_num); + assert (rc == QMCKL_SUCCESS); -assert(qmckl_electron_provided(context)); + assert(qmckl_electron_provided(context)); -rc = qmckl_set_electron_coord (context, 'N', elec_coord); -assert(rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_coord (context, 'N', elec_coord); + assert(rc == QMCKL_SUCCESS); -double prim_vgl[5][elec_num][prim_num]; + double prim_vgl[5][elec_num][prim_num]; -rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0])); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]), + (int64_t) 5*elec_num*prim_num ); + assert (rc == QMCKL_SUCCESS); -assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 ); -assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 ); + assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 ); + assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 ); + assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 ); + assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 ); + assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 ); } - #+end_src + #+end_src -*** Ideas for improvement +*** Ideas for improvement :noexport: #+begin_src c // j : electrons @@ -2657,53 +3365,206 @@ for (j=0 ; jao_basis.shell_num * 5 * ctx->electron.num; - memcpy(shell_vgl, ctx->ao_basis.shell_vgl, sze * sizeof(double)); + do inucl=1,nucl_num - return QMCKL_SUCCESS; -} - #+end_src + ! C is zero-based, so shift bounds by one + ishell_start = nucleus_index(inucl) + 1 + ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl) - #+begin_src f90 :tangle (eval fh_func) :comments org :exports none - interface - integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl (context, shell_vgl) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none + do ielec = 1, elec_num - integer (c_int64_t) , intent(in) , value :: context - double precision, intent(out) :: shell_vgl(*) - end function - end interface - #+end_src + x = elec_coord(ielec,1) - nucl_coord(inucl,1) + y = elec_coord(ielec,2) - nucl_coord(inucl,2) + z = elec_coord(ielec,3) - nucl_coord(inucl,3) -*** Provide + r2 = x*x + y*y + z*z + + do ishell=ishell_start, ishell_end + + shell_vgl(ishell, ielec, 1) = 0.d0 + shell_vgl(ishell, ielec, 2) = 0.d0 + shell_vgl(ishell, ielec, 3) = 0.d0 + shell_vgl(ishell, ielec, 4) = 0.d0 + shell_vgl(ishell, ielec, 5) = 0.d0 + + iprim_start = shell_prim_index(ishell) + 1 + iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell) + + do iprim = iprim_start, iprim_end + + ar2 = expo(iprim)*r2 + if (ar2 > cutoff) then + cycle + end if + + v = coef_normalized(iprim) * dexp(-ar2) + two_a = -2.d0 * expo(iprim) * v + + shell_vgl(ishell, ielec, 1) = & + shell_vgl(ishell, ielec, 1) + v + + shell_vgl(ishell, ielec, 2) = & + shell_vgl(ishell, ielec, 2) + two_a * x + + shell_vgl(ishell, ielec, 3) = & + shell_vgl(ishell, ielec, 3) + two_a * y + + shell_vgl(ishell, ielec, 4) = & + shell_vgl(ishell, ielec, 4) + two_a * z + + shell_vgl(ishell, ielec, 5) = & + shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2) + + end do + + end do + end do + + end do + +end function qmckl_compute_ao_basis_shell_gaussian_vgl_f + #+end_src + + #+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_ao_basis_shell_gaussian_vgl & + (context, & + prim_num, & + shell_num, & + elec_num, & + nucl_num, & + nucleus_shell_num, & + nucleus_index, & + shell_prim_index, & + shell_prim_num, & + elec_coord, & + nucl_coord, & + expo, & + coef_normalized, & + shell_vgl) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: prim_num + integer (c_int64_t) , intent(in) , value :: shell_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num) + integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num) + integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num) + integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num) + real (c_double ) , intent(in) :: elec_coord(elec_num,3) + real (c_double ) , intent(in) :: nucl_coord(elec_num,3) + real (c_double ) , intent(in) :: expo(prim_num) + real (c_double ) , intent(in) :: coef_normalized(prim_num) + real (c_double ) , intent(out) :: shell_vgl(shell_num,elec_num,5) + + integer(c_int32_t), external :: qmckl_compute_ao_basis_shell_gaussian_vgl_f + info = qmckl_compute_ao_basis_shell_gaussian_vgl_f & + (context, & + prim_num, & + shell_num, & + elec_num, & + nucl_num, & + nucleus_shell_num, & + nucleus_index, & + shell_prim_index, & + shell_prim_num, & + elec_coord, & + nucl_coord, & + expo, & + coef_normalized, & + shell_vgl) + + end function qmckl_compute_ao_basis_shell_gaussian_vgl + #+end_src + +*** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context); @@ -2759,19 +3620,19 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) qmckl_exit_code rc; if (ctx->ao_basis.type == 'G') { rc = qmckl_compute_ao_basis_shell_gaussian_vgl(context, - ctx->ao_basis.prim_num, - ctx->ao_basis.shell_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->ao_basis.nucleus_shell_num, - ctx->ao_basis.nucleus_index, - ctx->ao_basis.shell_prim_index, - ctx->ao_basis.shell_prim_num, - ctx->electron.coord_new, - ctx->nucleus.coord, - ctx->ao_basis.exponent, - ctx->ao_basis.coefficient_normalized, - ctx->ao_basis.shell_vgl); + ctx->ao_basis.prim_num, + ctx->ao_basis.shell_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->ao_basis.nucleus_shell_num, + ctx->ao_basis.nucleus_index, + ctx->ao_basis.shell_prim_index, + ctx->ao_basis.shell_prim_num, + ctx->electron.coord_new, + ctx->nucleus.coord, + ctx->ao_basis.exponent, + ctx->ao_basis.coefficient_normalized, + ctx->ao_basis.shell_vgl); } else { return qmckl_failwith( context, QMCKL_FAILURE, @@ -2789,194 +3650,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) } #+end_src -*** Compute - :PROPERTIES: - :Name: qmckl_compute_ao_basis_shell_gaussian_vgl - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: - - #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~prim_num~ | in | Number of primitives | - | ~int64_t~ | ~shell_num~ | in | Number of shells | - | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~nucl_num~ | in | Number of nuclei | - | ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells for each nucleus | - | ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus | - | ~int64_t~ | ~shell_prim_index[shell_num]~ | in | Index of the 1st primitive of each shell | - | ~int64_t~ | ~shell_prim_num[shell_num]~ | in | Number of primitives per shell | - | ~double~ | ~elec_coord[3][elec_num]~ | in | Electron coordinates | - | ~double~ | ~nucl_coord[3][elec_num]~ | in | Nuclear coordinates | - | ~double~ | ~expo[prim_num]~ | in | Exponents of the primitives | - | ~double~ | ~coef_normalized[prim_num]~ | in | Coefficients of the primitives | - | ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells | - - #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, & - prim_num, shell_num, elec_num, nucl_num, & - nucleus_shell_num, nucleus_index, shell_prim_index, shell_prim_num, & - elec_coord, nucl_coord, expo, coef_normalized, shell_vgl) & - result(info) - use qmckl - implicit none - integer(qmckl_context), intent(in) :: context - integer*8 , intent(in) :: prim_num - integer*8 , intent(in) :: shell_num - integer*8 , intent(in) :: nucl_num - integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: nucleus_shell_num(nucl_num) - integer*8 , intent(in) :: nucleus_index(nucl_num) - integer*8 , intent(in) :: shell_prim_index(shell_num) - integer*8 , intent(in) :: shell_prim_num(shell_num) - double precision , intent(in) :: elec_coord(elec_num,3) - double precision , intent(in) :: nucl_coord(nucl_num,3) - double precision , intent(in) :: expo(prim_num) - double precision , intent(in) :: coef_normalized(prim_num) - double precision , intent(out) :: shell_vgl(shell_num,elec_num,5) - - integer*8 :: inucl, iprim, ielec, ishell - double precision :: x, y, z, two_a, ar2, r2, v, cutoff - - info = QMCKL_SUCCESS - - ! Don't compute exponentials when the result will be almost zero. - ! TODO : Use numerical precision here - cutoff = -dlog(1.d-15) - - do inucl=1,nucl_num - - do ielec = 1, elec_num - - x = elec_coord(ielec,1) - nucl_coord(inucl,1) - y = elec_coord(ielec,2) - nucl_coord(inucl,2) - z = elec_coord(ielec,3) - nucl_coord(inucl,3) - - r2 = x*x + y*y + z*z - - do ishell=nucleus_index(inucl)+1, nucleus_index(inucl)+nucleus_shell_num(inucl) - ! C is zero-based, so shift bounds by one - - shell_vgl(ishell, ielec, 1) = 0.d0 - shell_vgl(ishell, ielec, 2) = 0.d0 - shell_vgl(ishell, ielec, 3) = 0.d0 - shell_vgl(ishell, ielec, 4) = 0.d0 - shell_vgl(ishell, ielec, 5) = 0.d0 - - do iprim = shell_prim_index(ishell)+1, shell_prim_index(ishell)+shell_prim_num(ishell) - - ar2 = expo(iprim)*r2 - if (ar2 > cutoff) then - cycle - end if - - v = coef_normalized(iprim) * dexp(-ar2) - two_a = -2.d0 * expo(iprim) * v - - shell_vgl(ishell, ielec, 1) = & - shell_vgl(ishell, ielec, 1) + v - - shell_vgl(ishell, ielec, 2) = & - shell_vgl(ishell, ielec, 2) + two_a * x - - shell_vgl(ishell, ielec, 3) = & - shell_vgl(ishell, ielec, 3) + two_a * y - - shell_vgl(ishell, ielec, 4) = & - shell_vgl(ishell, ielec, 4) + two_a * z - - shell_vgl(ishell, ielec, 5) = & - shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2) - - end do - - end do - end do - - end do - -end function qmckl_compute_ao_basis_shell_gaussian_vgl_f - #+end_src - -# #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) - - #+RESULTS: - #+begin_src c :tangle (eval h_private_func) :comments org - qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl ( - const qmckl_context context, - const int64_t prim_num, - const int64_t shell_num, - const int64_t elec_num, - const int64_t nucl_num, - const int64_t* nucleus_shell_num, - const int64_t* nucleus_index, - const int64_t* shell_prim_index, - const int64_t* shell_prim_num, - const double* elec_coord, - const double* nucl_coord, - const double* expo, - const double* coef_normalized, - double* const shell_vgl ); - #+end_src - - #+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_ao_basis_shell_gaussian_vgl & - (context, & - prim_num, & - shell_num, & - elec_num, & - nucl_num, & - nucleus_shell_num, & - nucleus_index, & - shell_prim_index, & - shell_prim_num, & - elec_coord, & - nucl_coord, & - expo, & - coef_normalized, & - shell_vgl) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: prim_num - integer (c_int64_t) , intent(in) , value :: shell_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num) - integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num) - integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num) - integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num) - real (c_double ) , intent(in) :: elec_coord(elec_num,3) - real (c_double ) , intent(in) :: nucl_coord(elec_num,3) - real (c_double ) , intent(in) :: expo(prim_num) - real (c_double ) , intent(in) :: coef_normalized(prim_num) - real (c_double ) , intent(out) :: shell_vgl(shell_num,elec_num,5) - - integer(c_int32_t), external :: qmckl_compute_ao_basis_shell_gaussian_vgl_f - info = qmckl_compute_ao_basis_shell_gaussian_vgl_f & - (context, & - prim_num, & - shell_num, & - elec_num, & - nucl_num, & - nucleus_shell_num, & - nucleus_index, & - shell_prim_index, & - shell_prim_num, & - elec_coord, & - nucl_coord, & - expo, & - coef_normalized, & - shell_vgl) - - end function qmckl_compute_ao_basis_shell_gaussian_vgl - #+end_src +*** Test :noexport: #+begin_src python :results output :exports none import numpy as np @@ -3034,50 +3708,49 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y)) : [1][3][26] : 2.809546963133958e-02 : [1][4][26] : 1.903338597841753e-02 -*** Test - - #+begin_src c :tangle (eval c_test) :exports none + #+begin_src c :tangle (eval c_test) :exports none { #define walk_num chbrclf_walk_num #define elec_num chbrclf_elec_num #define shell_num chbrclf_shell_num -int64_t elec_up_num = chbrclf_elec_up_num; -int64_t elec_dn_num = chbrclf_elec_dn_num; -double* elec_coord = &(chbrclf_elec_coord[0][0][0]); + int64_t elec_up_num = chbrclf_elec_up_num; + int64_t elec_dn_num = chbrclf_elec_dn_num; + double* elec_coord = &(chbrclf_elec_coord[0][0][0]); -rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); + assert (rc == QMCKL_SUCCESS); -rc = qmckl_set_electron_walk_num (context, walk_num); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_walk_num (context, walk_num); + assert (rc == QMCKL_SUCCESS); -assert(qmckl_electron_provided(context)); + assert(qmckl_electron_provided(context)); -rc = qmckl_set_electron_coord (context, 'N', elec_coord); -assert(rc == QMCKL_SUCCESS); + rc = qmckl_set_electron_coord (context, 'N', elec_coord); + assert(rc == QMCKL_SUCCESS); -double shell_vgl[5][elec_num][shell_num]; + double shell_vgl[5][elec_num][shell_num]; -rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0])); -assert (rc == QMCKL_SUCCESS); + rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]), + (int64_t) 5*elec_num*shell_num); + assert (rc == QMCKL_SUCCESS); -printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]); -printf(" shell_vgl[1][1][26] %25.15e\n", shell_vgl[1][26][1]); -printf(" shell_vgl[1][2][26] %25.15e\n", shell_vgl[2][26][1]); -printf(" shell_vgl[1][3][26] %25.15e\n", shell_vgl[3][26][1]); -printf(" shell_vgl[1][4][26] %25.15e\n", shell_vgl[4][26][1]); + printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]); + printf(" shell_vgl[1][1][26] %25.15e\n", shell_vgl[1][26][1]); + printf(" shell_vgl[1][2][26] %25.15e\n", shell_vgl[2][26][1]); + printf(" shell_vgl[1][3][26] %25.15e\n", shell_vgl[3][26][1]); + printf(" shell_vgl[1][4][26] %25.15e\n", shell_vgl[4][26][1]); -assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 ); -assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 ); + assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 ); + assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 ); + assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 ); + assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 ); + assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 ); } - #+end_src + #+end_src * Polynomial part @@ -3110,40 +3783,38 @@ assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 ); \[ P_{ik} = X_i^k \] #+NAME: qmckl_ao_power_args - | qmckl_context | context | in | Global state | - | int64_t | n | in | Number of values | - | double | X[n] | in | Array containing the input values | - | int32_t | LMAX[n] | in | Array containing the maximum power for each value | - | double | P[n][ldp] | out | Array containing all the powers of ~X~ | - | int64_t | ldp | in | Leading dimension of array ~P~ | + | Variable | Type | In/Out | Description | + |-----------+-----------------+--------+---------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~n~ | int64_t | in | Number of values | + | ~X~ | double[n] | in | Array containing the input values | + | ~LMAX~ | int32_t[n] | in | Array containing the maximum power for each value | + | ~P~ | double[n][ldp] | out | Array containing all the powers of ~X~ | + | ~ldp~ | int64_t | in | Leading dimension of array ~P~ | -*** Requirements + Requirements: - - ~context~ is not ~QMCKL_NULL_CONTEXT~ - - ~n~ > 0 - - ~X~ is allocated with at least $n \times 8$ bytes - - ~LMAX~ is allocated with at least $n \times 4$ bytes - - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes - - ~LDP~ >= $\max_i$ ~LMAX[i]~ + - ~context~ is not ~QMCKL_NULL_CONTEXT~ + - ~n~ > 0 + - ~X~ is allocated with at least $n \times 8$ bytes + - ~LMAX~ is allocated with at least $n \times 4$ bytes + - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes + - ~LDP~ >= $\max_i$ ~LMAX[i]~ -*** C Header + #+CALL: generate_c_header(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") - #+CALL: generate_c_header(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_ao_power ( + const qmckl_context context, + const int64_t n, + const double* X, + const int32_t* LMAX, + double* const P, + const int64_t ldp ); + #+end_src - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_ao_power ( - const qmckl_context context, - const int64_t n, - const double* X, - const int32_t* LMAX, - double* const P, - const int64_t ldp ); - #+end_src - -*** Source - - #+begin_src f90 :tangle (eval f) + #+begin_src f90 :tangle (eval f) integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info) use qmckl implicit none @@ -3187,35 +3858,7 @@ integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info) end do end function qmckl_ao_power_f - #+end_src - -*** C interface - #+CALL: generate_c_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_ao_power & - (context, n, X, LMAX, P, ldp) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: n - real (c_double ) , intent(in) :: X(n) - integer (c_int32_t) , intent(in) :: LMAX(n) - real (c_double ) , intent(out) :: P(ldp,n) - integer (c_int64_t) , intent(in) , value :: ldp - - integer(c_int32_t), external :: qmckl_ao_power_f - info = qmckl_ao_power_f & - (context, n, X, LMAX, P, ldp) - - end function qmckl_ao_power - #+end_src - -*** Fortran interface + #+end_src #+CALL: generate_f_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") @@ -3240,7 +3883,32 @@ end function qmckl_ao_power_f end interface #+end_src -*** Test + #+CALL: generate_c_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_ao_power & + (context, n, X, LMAX, P, ldp) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: n + real (c_double ) , intent(in) :: X(n) + integer (c_int32_t) , intent(in) :: LMAX(n) + real (c_double ) , intent(out) :: P(ldp,n) + integer (c_int64_t) , intent(in) , value :: ldp + + integer(c_int32_t), external :: qmckl_ao_power_f + info = qmckl_ao_power_f & + (context, n, X, LMAX, P, ldp) + + end function qmckl_ao_power + #+end_src + +*** Test :noexport: #+begin_src f90 :tangle (eval f_test) integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) @@ -3288,8 +3956,8 @@ end function test_qmckl_ao_power #+end_src #+begin_src c :tangle (eval c_test) :exports none - int test_qmckl_ao_power(qmckl_context context); - assert(0 == test_qmckl_ao_power(context)); +int test_qmckl_ao_power(qmckl_context context); +assert(0 == test_qmckl_ao_power(context)); #+end_src ** General functions for Value, Gradient and Laplacian of a polynomial @@ -3333,19 +4001,21 @@ end function test_qmckl_ao_power angular momentum up to ~lmax~. #+NAME: qmckl_ao_polynomial_vgl_args - | qmckl_context | context | in | Global state | - | double | X[3] | in | Array containing the coordinates of the points | - | double | R[3] | in | Array containing the x,y,z coordinates of the center | - | int32_t | lmax | in | Maximum angular momentum | - | int64_t | n | inout | Number of computed polynomials | - | int32_t | L[n][ldl] | out | Contains a,b,c for all ~n~ results | - | int64_t | ldl | in | Leading dimension of ~L~ | - | double | VGL[n][ldv] | out | Value, gradients and Laplacian of the polynomials | - | int64_t | ldv | in | Leading dimension of array ~VGL~ | + | Variable | Type | In/Out | Description | + |-----------+-------------------+--------+------------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~X~ | ~double[3]~ | in | Array containing the coordinates of the points | + | ~R~ | ~double[3]~ | in | Array containing the x,y,z coordinates of the center | + | ~lmax~ | ~int32_t~ | in | Maximum angular momentum | + | ~n~ | ~int64_t~ | inout | Number of computed polynomials | + | ~L~ | ~int32_t[n][ldl]~ | out | Contains a,b,c for all ~n~ results | + | ~ldl~ | ~int64_t~ | in | Leading dimension of ~L~ | + | ~VGL~ | ~double[n][ldv]~ | out | Value, gradients and Laplacian of the polynomials | + | ~ldv~ | ~int64_t~ | in | Leading dimension of array ~VGL~ | -*** Requirements + Requirements: - - ~context~ is not ~QMCKL_NULL_CONTEXT~ + - ~context~ \ne ~QMCKL_NULL_CONTEXT~ - ~n~ > 0 - ~lmax~ >= 0 - ~ldl~ >= 3 @@ -3362,8 +4032,6 @@ end function test_qmckl_ao_power string made by a*"x" + b*"y" + c*"z" (in Python notation). For example, with a=0, b=2 and c=1 the string is "yyz" -*** C Header - #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -3380,9 +4048,10 @@ end function test_qmckl_ao_power const int64_t ldv ); #+end_src -*** Source + #+begin_src f90 :tangle (eval f) -integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info) +integer function qmckl_ao_polynomial_vgl_f (context, & + X, R, lmax, n, L, ldl, VGL, ldv) result(info) use qmckl implicit none integer*8 , intent(in) :: context @@ -3510,8 +4179,6 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, end function qmckl_ao_polynomial_vgl_f #+end_src -*** C interface - #+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -3540,8 +4207,6 @@ end function qmckl_ao_polynomial_vgl_f end function qmckl_ao_polynomial_vgl #+end_src -*** Fortran interface - #+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -3568,7 +4233,7 @@ end function qmckl_ao_polynomial_vgl_f end interface #+end_src -*** Test +*** Test :noexport: #+begin_src f90 :tangle (eval f_test) integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C) @@ -3668,53 +4333,242 @@ end function test_qmckl_ao_polynomial_vgl #+end_src * Combining radial and polynomial parts + :PROPERTIES: + :Name: qmckl_compute_ao_vgl + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: -*** Get + #+NAME: qmckl_ao_vgl_args + | Variable | Type | In/Out | Description | + |-----------------------+----------------------------------+--------+----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~ao_num~ | ~int64_t~ | in | Number of AOs | + | ~shell_num~ | ~int64_t~ | in | Number of shells | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~elec_coord~ | ~double[3][elec_num]~ | in | Electron coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | + | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells per nucleus | + | ~nucleus_range~ | ~double[nucl_num]~ | in | Range beyond which all is zero | + | ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus | + | ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell | + | ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs | + | ~shell_vgl~ | ~double[5][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells | + | ~ao_vgl~ | ~double[5][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs | - #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl); + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_ao_vgl_f(context, & + ao_num, shell_num, elec_num, nucl_num, & + elec_coord, nucl_coord, nucleus_index, nucleus_shell_num, & + nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & + ao_factor, shell_vgl, ao_vgl) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: ao_num + integer*8 , intent(in) :: shell_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: nucl_num + double precision , intent(in) :: elec_coord(elec_num,3) + double precision , intent(in) :: nucl_coord(nucl_num,3) + integer*8 , intent(in) :: nucleus_index(nucl_num) + integer*8 , intent(in) :: nucleus_shell_num(nucl_num) + double precision , intent(in) :: nucleus_range(nucl_num) + integer , intent(in) :: nucleus_max_ang_mom(nucl_num) + integer , intent(in) :: shell_ang_mom(shell_num) + double precision , intent(in) :: ao_factor(ao_num) + double precision , intent(in) :: shell_vgl(shell_num,elec_num,5) + double precision , intent(out) :: ao_vgl(ao_num,elec_num,5) + + double precision :: e_coord(3), n_coord(3) + integer*8 :: n_poly + integer :: l, il, k + integer*8 :: ielec, inucl, ishell + integer*8 :: ishell_start, ishell_end + integer :: lstart(0:20) + double precision :: x, y, z, r2 + double precision :: cutoff + integer, external :: qmckl_ao_polynomial_vgl_f + + double precision, allocatable :: poly_vgl(:,:) + integer , allocatable :: powers(:,:) + + allocate(poly_vgl(5,ao_num), powers(3,ao_num)) + + ! Pre-computed data + do l=0,20 + lstart(l) = l*(l+1)*(l+2)/6 +1 + end do + + info = QMCKL_SUCCESS + + ! Don't compute polynomials when the radial part is zero. + ! TODO : Use numerical precision here + cutoff = -dlog(1.d-15) + + do ielec = 1, elec_num + e_coord(1) = elec_coord(ielec,1) + e_coord(2) = elec_coord(ielec,2) + e_coord(3) = elec_coord(ielec,3) + k=1 + do inucl=1,nucl_num + n_coord(1) = nucl_coord(inucl,1) + n_coord(2) = nucl_coord(inucl,2) + n_coord(3) = nucl_coord(inucl,3) + + ! Test if the electron is in the range of the nucleus + x = e_coord(1) - n_coord(1) + y = e_coord(2) - n_coord(2) + z = e_coord(3) - n_coord(3) + + r2 = x*x + z*z + z*z + + if (r2 > cutoff*nucleus_range(inucl)) then + cycle + end if + + ! Compute polynomials + info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, & + nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, & + poly_vgl, 5_8) + + ! Loop over shells + ishell_start = nucleus_index(inucl) + 1 + ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl) + do ishell = ishell_start, ishell_end + l = shell_ang_mom(ishell) + do il = lstart(l), lstart(l+1)-1 + ! Value + ao_vgl(k,ielec,1) = & + poly_vgl(1,il) * shell_vgl(ishell,ielec,1) * ao_factor(k) + + ! Grad_x + ao_vgl(k,ielec,2) = ( & + poly_vgl(2,il) * shell_vgl(ishell,ielec,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,2) & + ) * ao_factor(k) + + ! Grad_y + ao_vgl(k,ielec,3) = ( & + poly_vgl(3,il) * shell_vgl(ishell,ielec,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,3) & + ) * ao_factor(k) + + ! Grad_z + ao_vgl(k,ielec,4) = ( & + poly_vgl(4,il) * shell_vgl(ishell,ielec,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,4) & + ) * ao_factor(k) + + ! Lapl_z + ao_vgl(k,ielec,5) = ( & + poly_vgl(5,il) * shell_vgl(ishell,ielec,1) + & + poly_vgl(1,il) * shell_vgl(ishell,ielec,5) + & + 2.d0 * ( & + poly_vgl(2,il) * shell_vgl(ishell,ielec,2) + & + poly_vgl(3,il) * shell_vgl(ishell,ielec,3) + & + poly_vgl(4,il) * shell_vgl(ishell,ielec,4) ) & + ) * ao_factor(k) + + k = k+1 + end do + end do + end do + end do + + deallocate(poly_vgl, powers) +end function qmckl_compute_ao_vgl_f #+end_src - #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) { +# #+CALL: generate_c_header(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) +# (Commented because the header needs to go into h_private_func - if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { - return qmckl_failwith( context, - QMCKL_INVALID_CONTEXT, - "qmckl_get_ao_vgl", - NULL); - } - - qmckl_exit_code rc; - - rc = qmckl_provide_ao_vgl(context); - if (rc != QMCKL_SUCCESS) return rc; - - qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; - assert (ctx != NULL); - - size_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num; - memcpy(ao_vgl, ctx->ao_basis.ao_vgl, sze * sizeof(double)); - - return QMCKL_SUCCESS; -} + #+RESULTS: + #+begin_src c :tangle (eval h_private_func) :comments org + qmckl_exit_code qmckl_compute_ao_vgl ( + const qmckl_context context, + const int64_t ao_num, + const int64_t shell_num, + const int64_t elec_num, + const int64_t nucl_num, + const double* elec_coord, + const double* nucl_coord, + const int64_t* nucleus_index, + const int64_t* nucleus_shell_num, + const double* nucleus_range, + const int32_t* nucleus_max_ang_mom, + const int32_t* shell_ang_mom, + const double* ao_factor, + const double* shell_vgl, + double* const ao_vgl ); #+end_src - #+begin_src f90 :tangle (eval fh_func) :comments org :exports none - interface - integer(c_int32_t) function qmckl_get_ao_vgl (context, ao_vgl) & - bind(C) - use, intrinsic :: iso_c_binding - import - implicit none + #+CALL: generate_c_interface(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) - integer (c_int64_t) , intent(in) , value :: context - double precision, intent(out) :: ao_vgl(*) - end function - end interface + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_ao_vgl & + (context, & + ao_num, & + shell_num, & + elec_num, & + nucl_num, & + elec_coord, & + nucl_coord, & + nucleus_index, & + nucleus_shell_num, & + nucleus_range, & + nucleus_max_ang_mom, & + shell_ang_mom, & + ao_factor, & + shell_vgl, & + ao_vgl) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: ao_num + integer (c_int64_t) , intent(in) , value :: shell_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: nucl_num + real (c_double ) , intent(in) :: elec_coord(elec_num,3) + real (c_double ) , intent(in) :: nucl_coord(nucl_num,3) + integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num) + integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num) + real (c_double ) , intent(in) :: nucleus_range(nucl_num) + integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num) + integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num) + real (c_double ) , intent(in) :: ao_factor(ao_num) + real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,5) + real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,5) + + integer(c_int32_t), external :: qmckl_compute_ao_vgl_f + info = qmckl_compute_ao_vgl_f & + (context, & + ao_num, & + shell_num, & + elec_num, & + nucl_num, & + elec_coord, & + nucl_coord, & + nucleus_index, & + nucleus_shell_num, & + nucleus_range, & + nucleus_max_ang_mom, & + shell_ang_mom, & + ao_factor, & + shell_vgl, & + ao_vgl) + + end function qmckl_compute_ao_vgl #+end_src -*** Provide +*** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context); @@ -3801,235 +4655,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) } #+end_src -*** Compute - :PROPERTIES: - :Name: qmckl_compute_ao_vgl - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: - - #+NAME: qmckl_ao_vgl_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~ao_num~ | in | Number of AOs | - | ~int64_t~ | ~shell_num~ | in | Number of shells | - | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~nucl_num~ | in | Number of nuclei | - | ~double~ | ~elec_coord[3][elec_num]~ | in | Electron coordinates | - | ~double~ | ~nucl_coord[3][nucl_num]~ | in | Nuclear coordinates | - | ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus | - | ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells per nucleus | - | ~double~ | ~nucleus_range[nucl_num]~ | in | Range beyond which all is zero | - | ~int32_t~ | ~nucleus_max_ang_mom[nucl_num]~ | in | Maximum angular momentum per nucleus | - | ~int32_t~ | ~shell_ang_mom[shell_num]~ | in | Angular momentum of each shell | - | ~double~ | ~ao_factor[ao_num]~ | in | Normalization factor of the AOs | - | ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells | - | ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs | - - #+begin_src f90 :comments org :tangle (eval f) :noweb yes -integer function qmckl_compute_ao_vgl_f(context, & - ao_num, shell_num, elec_num, nucl_num, & - elec_coord, nucl_coord, nucleus_index, nucleus_shell_num, & - nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & - ao_factor, shell_vgl, ao_vgl) & - result(info) - use qmckl - implicit none - integer(qmckl_context), intent(in) :: context - integer*8 , intent(in) :: ao_num - integer*8 , intent(in) :: shell_num - integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: nucl_num - double precision , intent(in) :: elec_coord(elec_num,3) - double precision , intent(in) :: nucl_coord(nucl_num,3) - integer*8 , intent(in) :: nucleus_index(nucl_num) - integer*8 , intent(in) :: nucleus_shell_num(nucl_num) - double precision , intent(in) :: nucleus_range(nucl_num) - integer , intent(in) :: nucleus_max_ang_mom(nucl_num) - integer , intent(in) :: shell_ang_mom(shell_num) - double precision , intent(in) :: ao_factor(ao_num) - double precision , intent(in) :: shell_vgl(shell_num,elec_num,5) - double precision , intent(out) :: ao_vgl(ao_num,elec_num,5) - - double precision :: e_coord(3), n_coord(3) - integer*8 :: n_poly - integer :: l, il, k - integer*8 :: ielec, inucl, ishell - integer :: lstart(0:20) - double precision :: x, y, z, r2 - double precision :: cutoff - integer, external :: qmckl_ao_polynomial_vgl_f - - double precision, allocatable :: poly_vgl(:,:) - integer , allocatable :: powers(:,:) - - allocate(poly_vgl(5,ao_num), powers(3,ao_num)) - - ! Pre-computed data - do l=0,20 - lstart(l) = l*(l+1)*(l+2)/6 +1 - end do - - info = QMCKL_SUCCESS - - ! Don't compute polynomials when the radial part is zero. - ! TODO : Use numerical precision here - cutoff = -dlog(1.d-15) - - do ielec = 1, elec_num - e_coord(1) = elec_coord(ielec,1) - e_coord(2) = elec_coord(ielec,2) - e_coord(3) = elec_coord(ielec,3) - k=1 - do inucl=1,nucl_num - n_coord(1) = nucl_coord(inucl,1) - n_coord(2) = nucl_coord(inucl,2) - n_coord(3) = nucl_coord(inucl,3) - - ! Test if the electron is in the range of the nucleus - x = e_coord(1) - n_coord(1) - y = e_coord(2) - n_coord(2) - z = e_coord(3) - n_coord(3) - - r2 = x*x + z*z + z*z - - if (r2 > cutoff*nucleus_range(inucl)) then - cycle - end if - - ! Compute polynomials - info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, & - nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, & - poly_vgl, 5_8) - - ! Loop over shells - do ishell = nucleus_index(inucl)+1, nucleus_index(inucl)+nucleus_shell_num(inucl) - l = shell_ang_mom(ishell) - do il = lstart(l), lstart(l+1)-1 - ! Value - ao_vgl(k,ielec,1) = & - poly_vgl(1,il) * shell_vgl(ishell,ielec,1) * ao_factor(k) - - ! Grad_x - ao_vgl(k,ielec,2) = ( & - poly_vgl(2,il) * shell_vgl(ishell,ielec,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,2) & - ) * ao_factor(k) - - ! Grad_y - ao_vgl(k,ielec,3) = ( & - poly_vgl(3,il) * shell_vgl(ishell,ielec,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,3) & - ) * ao_factor(k) - - ! Grad_z - ao_vgl(k,ielec,4) = ( & - poly_vgl(4,il) * shell_vgl(ishell,ielec,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,4) & - ) * ao_factor(k) - - ! Lapl_z - ao_vgl(k,ielec,5) = ( & - poly_vgl(5,il) * shell_vgl(ishell,ielec,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,5) + & - 2.d0 * ( & - poly_vgl(2,il) * shell_vgl(ishell,ielec,2) + & - poly_vgl(3,il) * shell_vgl(ishell,ielec,3) + & - poly_vgl(4,il) * shell_vgl(ishell,ielec,4) ) & - ) * ao_factor(k) - - k = k+1 - end do - end do - end do - end do - - deallocate(poly_vgl, powers) -end function qmckl_compute_ao_vgl_f - #+end_src - -# #+CALL: generate_c_header(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) - - #+RESULTS: - #+begin_src c :tangle (eval h_private_func) :comments org - qmckl_exit_code qmckl_compute_ao_vgl ( - const qmckl_context context, - const int64_t ao_num, - const int64_t shell_num, - const int64_t elec_num, - const int64_t nucl_num, - const double* elec_coord, - const double* nucl_coord, - const int64_t* nucleus_index, - const int64_t* nucleus_shell_num, - const double* nucleus_range, - const int32_t* nucleus_max_ang_mom, - const int32_t* shell_ang_mom, - const double* ao_factor, - const double* shell_vgl, - double* const ao_vgl ); - #+end_src - - #+CALL: generate_c_interface(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_compute_ao_vgl & - (context, & - ao_num, & - shell_num, & - elec_num, & - nucl_num, & - elec_coord, & - nucl_coord, & - nucleus_index, & - nucleus_shell_num, & - nucleus_range, & - nucleus_max_ang_mom, & - shell_ang_mom, & - ao_factor, & - shell_vgl, & - ao_vgl) & - bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: ao_num - integer (c_int64_t) , intent(in) , value :: shell_num - integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: nucl_num - real (c_double ) , intent(in) :: elec_coord(elec_num,3) - real (c_double ) , intent(in) :: nucl_coord(nucl_num,3) - integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num) - integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num) - real (c_double ) , intent(in) :: nucleus_range(nucl_num) - integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num) - integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num) - real (c_double ) , intent(in) :: ao_factor(ao_num) - real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,5) - real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,5) - - integer(c_int32_t), external :: qmckl_compute_ao_vgl_f - info = qmckl_compute_ao_vgl_f & - (context, & - ao_num, & - shell_num, & - elec_num, & - nucl_num, & - elec_coord, & - nucl_coord, & - nucleus_index, & - nucleus_shell_num, & - nucleus_range, & - nucleus_max_ang_mom, & - shell_ang_mom, & - ao_factor, & - shell_vgl, & - ao_vgl) - - end function qmckl_compute_ao_vgl - #+end_src +*** Test :noexport: #+begin_src python :results output :exports none import numpy as np @@ -4107,8 +4733,6 @@ print ( "[1][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) [1][26][224] : -3.843880138733679e-09 #+end_example -*** Test - #+begin_src c :tangle (eval c_test) :exports none { #define walk_num chbrclf_walk_num @@ -4134,7 +4758,8 @@ assert(rc == QMCKL_SUCCESS); double ao_vgl[5][elec_num][ao_num]; -rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0])); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), + (int64_t) 5*elec_num*ao_num); assert (rc == QMCKL_SUCCESS); printf("\n"); @@ -4218,3 +4843,6 @@ assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 ); # vim: syntax=c + +* TODO [0/1] Missing features :noexport: + - [ ] Error messages to tell what is missing when initializing diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 6048b39..a424082 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -22,28 +22,34 @@ int main() { * Matrix operations ** ~qmckl_dgemm~ - - Matrix multiply: $C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function. - TODO: Add description about the external library dependence. + Matrix multiplication: + + \[ + C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj} + \] + +# TODO: Add description about the external library dependence. #+NAME: qmckl_dgemm_args - | qmckl_context | context | in | Global state | - | bool | TransA | in | Number of rows of the input matrix | - | bool | TransB | in | Number of rows of the input matrix | - | int64_t | m | in | Number of rows of the input matrix | - | int64_t | n | in | Number of columns of the input matrix | - | int64_t | k | in | Number of columns of the input matrix | - | double | alpha | in | Number of columns of the input matrix | - | double | A[][lda] | in | Array containing the matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | beta | in | Array containing the matrix $B$ | - | double | C[][ldc] | out | Array containing the matrix $B$ | - | int64_t | ldc | in | Leading dimension of array ~B~ | + | Variable | Type | In/Out | Description | + |-----------+-----------------+--------+---------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~TransA~ | ~char~ | in | 'T' is transposed | + | ~TransB~ | ~char~ | in | 'T' is transposed | + | ~m~ | ~int64_t~ | in | Number of rows of the input matrix | + | ~n~ | ~int64_t~ | in | Number of columns of the input matrix | + | ~k~ | ~int64_t~ | in | Number of columns of the input matrix | + | ~alpha~ | ~double~ | in | Number of columns of the input matrix | + | ~A~ | ~double[][lda]~ | in | Array containing the matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~beta~ | ~double~ | in | Array containing the matrix $B$ | + | ~C~ | ~double[][ldc]~ | out | Array containing the matrix $B$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~B~ | -*** Requirements + Requirements: - ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~m > 0~ @@ -55,268 +61,171 @@ int main() { - ~A~ is allocated with at least $m \times k \times 8$ bytes - ~B~ is allocated with at least $k \times n \times 8$ bytes - ~C~ is allocated with at least $m \times n \times 8$ bytes - -*** C header #+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") #+RESULTS: - #+BEGIN_src c :tangle (eval h_func) :comments org + #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_dgemm ( - const qmckl_context context, - const bool TransA, - const bool TransB, - const int64_t m, - const int64_t n, - const int64_t k, - const double alpha, - const double* A, - const int64_t lda, - const double* B, - const int64_t ldb, - const double beta, - double* const C, - const int64_t ldc ); - #+END_src + const qmckl_context context, + const char TransA, + const char TransB, + const int64_t m, + const int64_t n, + const int64_t k, + const double alpha, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + const double beta, + double* const C, + const int64_t ldc ); + #+end_src -*** Source #+begin_src f90 :tangle (eval f) -integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) & +integer function qmckl_dgemm_f(context, TransA, TransB, & + m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context - logical*8 , intent(in) :: TransA, TransB + character , intent(in) :: TransA, TransB integer*8 , intent(in) :: m, n, k - real*8 , intent(in) :: alpha, beta + double precision , intent(in) :: alpha, beta integer*8 , intent(in) :: lda - real*8 , intent(in) :: A(lda,*) + double precision , intent(in) :: A(lda,*) integer*8 , intent(in) :: ldb - real*8 , intent(in) :: B(ldb,*) + double precision , intent(in) :: B(ldb,*) integer*8 , intent(in) :: ldc - real*8 , intent(out) :: C(ldc,*) - - real*8, allocatable :: AT(:,:), BT(:,:), CT(:,:) - integer*4 :: qmckl_dgemm_N_N_f - integer*8 :: i,j,l, LDA_2, LDB_2 + double precision , intent(out) :: C(ldc,*) info = QMCKL_SUCCESS - if (TransA) then - allocate(AT(m,k)) - do i = 1, k - do j = 1, m - AT(j,i) = A(i,j) - end do - end do - LDA_2 = M - else - LDA_2 = LDA - endif - - if (TransB) then - allocate(BT(k,n)) - do i = 1, n - do j = 1, k - BT(j,i) = B(i,j) - end do - end do - LDB_2 = K - else - LDB_2 = LDB - endif - if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif - + if (m <= 0_8) then info = QMCKL_INVALID_ARG_4 return endif - + if (n <= 0_8) then info = QMCKL_INVALID_ARG_5 return endif - + if (k <= 0_8) then info = QMCKL_INVALID_ARG_6 return endif - - if (LDA_2 /= m) then + + if (LDA <= 0) then info = QMCKL_INVALID_ARG_9 return endif - if (LDB_2 /= k) then - info = QMCKL_INVALID_ARG_10 - return - endif - - if (LDC /= m) then - info = QMCKL_INVALID_ARG_13 - return - endif - - if (TransA) then - info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, AT, LDA_2, B, LDB_2, beta, c, LDC) - else if (TransB) then - info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA_2, BT, LDB_2, beta, c, LDC) - else if (TransA .and. TransB) then - info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, AT, LDA_2, BT, LDB_2, beta, c, LDC) - else - info = qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA_2, B, LDB_2, beta, c, LDC) - endif - -end function qmckl_dgemm_f - -integer function qmckl_dgemm_N_N_f(context, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) & - result(info) - use qmckl - implicit none - integer(qmckl_context) , intent(in) :: context - integer*8 , intent(in) :: m, n, k - real*8 , intent(in) :: alpha, beta - integer*8 , intent(in) :: lda - real*8 , intent(in) :: A(lda,k) - integer*8 , intent(in) :: ldb - real*8 , intent(in) :: B(ldb,n) - integer*8 , intent(in) :: ldc - real*8 , intent(out) :: C(ldc,n) - - integer*8 :: i,j,l, LDA_2, LDB_2 - - info = QMCKL_SUCCESS - - if (context == QMCKL_NULL_CONTEXT) then - info = QMCKL_INVALID_CONTEXT - return - endif - - if (m <= 0_8) then - info = QMCKL_INVALID_ARG_2 - return - endif - - if (n <= 0_8) then - info = QMCKL_INVALID_ARG_3 - return - endif - - if (k <= 0_8) then - info = QMCKL_INVALID_ARG_4 - return - endif - - if (LDA /= m) then - info = QMCKL_INVALID_ARG_7 - return - endif - - if (LDB /= k) then - info = QMCKL_INVALID_ARG_8 - return - endif - - if (LDC /= m) then + if (LDB <= 0) then info = QMCKL_INVALID_ARG_11 return endif - if (alpha == 1.0d0 .and. beta == 0.0d0) then - C = matmul(A,B) - else - C = beta*C + alpha*matmul(A,B) + if (LDC <= 0) then + info = QMCKL_INVALID_ARG_14 + return endif -end function qmckl_dgemm_N_N_f + call dgemm(transA, transB, int(m,4), int(n,4), int(k,4), & + alpha, A, int(LDA,4), B, int(LDB,4), beta, C, int(LDC,4)) + +end function qmckl_dgemm_f #+end_src - + *** C interface :noexport: #+CALL: generate_c_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") #+RESULTS: - #+BEGIN_src f90 :tangle (eval f) :comments org :exports none + #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_dgemm & - (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) & - bind(C) result(info) + (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none integer (c_int64_t) , intent(in) , value :: context - logical*8 , intent(in) , value :: TransA - logical*8 , intent(in) , value :: TransB + character , intent(in) , value :: TransA + character , intent(in) , value :: TransB integer (c_int64_t) , intent(in) , value :: m integer (c_int64_t) , intent(in) , value :: n integer (c_int64_t) , intent(in) , value :: k real (c_double ) , intent(in) , value :: alpha - integer (c_int64_t) , intent(in) , value :: lda real (c_double ) , intent(in) :: A(lda,*) - integer (c_int64_t) , intent(in) , value :: ldb + integer (c_int64_t) , intent(in) , value :: lda real (c_double ) , intent(in) :: B(ldb,*) + integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(in) , value :: beta - integer (c_int64_t) , intent(in) , value :: ldc real (c_double ) , intent(out) :: C(ldc,*) + integer (c_int64_t) , intent(in) , value :: ldc integer(c_int32_t), external :: qmckl_dgemm_f info = qmckl_dgemm_f & - (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) + (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) end function qmckl_dgemm - #+END_src - + #+end_src + #+CALL: generate_f_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") #+RESULTS: #+begin_src f90 :tangle (eval fh_func) :comments org :exports none - interface - integer(c_int32_t) function qmckl_dgemm & + interface + integer(c_int32_t) function qmckl_dgemm & (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) & bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - - integer (c_int64_t) , intent(in) , value :: context - logical*8 , intent(in) , value :: TransA - logical*8 , intent(in) , value :: TransB - integer (c_int64_t) , intent(in) , value :: m - integer (c_int64_t) , intent(in) , value :: n - integer (c_int64_t) , intent(in) , value :: k - real (c_double ) , intent(in) , value :: alpha - integer (c_int64_t) , intent(in) , value :: lda - real (c_double ) , intent(in) :: A(lda,*) - integer (c_int64_t) , intent(in) , value :: ldb - real (c_double ) , intent(in) :: B(ldb,*) - real (c_double ) , intent(in) , value :: beta - integer (c_int64_t) , intent(in) , value :: ldc - real (c_double ) , intent(out) :: C(ldc,*) - - end function qmckl_dgemm - end interface + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + character , intent(in) , value :: TransA + character , intent(in) , value :: TransB + integer (c_int64_t) , intent(in) , value :: m + integer (c_int64_t) , intent(in) , value :: n + integer (c_int64_t) , intent(in) , value :: k + real (c_double ) , intent(in) , value :: alpha + real (c_double ) , intent(in) :: A(lda,*) + integer (c_int64_t) , intent(in) , value :: lda + real (c_double ) , intent(in) :: B(ldb,*) + integer (c_int64_t) , intent(in) , value :: ldb + real (c_double ) , intent(in) , value :: beta + real (c_double ) , intent(out) :: C(ldc,*) + integer (c_int64_t) , intent(in) , value :: ldc + + end function qmckl_dgemm + end interface #+end_src - + *** Test :noexport: + #+begin_src f90 :tangle (eval f_test) integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) use qmckl implicit none integer(qmckl_context), intent(in), value :: context - + double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:) integer*8 :: m, n, k, LDA, LDB, LDC integer*8 :: i,j,l - logical*8 :: TransA, TransB + character :: TransA, TransB double precision :: x, alpha, beta - - TransA = .False. - TransB = .False. + + TransA = 'N' + TransB = 'N' m = 1_8 k = 4_8 n = 6_8 @@ -325,7 +234,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) LDC = m allocate( A(LDA,k), B(LDB,n) , C(LDC,n), D(LDC,n)) - + A = 0.d0 B = 0.d0 C = 0.d0 @@ -337,19 +246,19 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) A(i,j) = -10.d0 + dble(i+j) end do end do - + do j=1,n do i=1,k B(i,j) = -10.d0 + dble(i+j) end do end do - + test_qmckl_dgemm = qmckl_dgemm(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) - + if (test_qmckl_dgemm /= QMCKL_SUCCESS) return - + test_qmckl_dgemm = QMCKL_FAILURE - + x = 0.d0 do j=1,n do i=1,m @@ -359,11 +268,11 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) x = x + (D(i,j) - C(i,j))**2 end do end do - + if (dabs(x) <= 1.d-12) then test_qmckl_dgemm = QMCKL_SUCCESS endif - + deallocate(A,B,C,D) end function test_qmckl_dgemm @@ -375,330 +284,275 @@ assert(QMCKL_SUCCESS == test_qmckl_dgemm(context)); #+end_src ** ~qmckl_adjugate~ - + Given a matrix $\mathbf{A}$, the adjugate matrix $\text{adj}(\mathbf{A})$ is the transpose of the cofactors matrix of $\mathbf{A}$. \[ - \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1} + \mathbf{B} = \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1} \] See also: https://en.wikipedia.org/wiki/Adjugate_matrix #+NAME: qmckl_adjugate_args - | qmckl_context | context | in | Global state | - | int64_t | n | in | Number of rows and columns of the input matrix | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | A[][lda] | inout | Array containing the $n \times n$ matrix $A$ | - | double | det_l | inout | determinant of $A$ | - -*** Requirements + | Variable | Type | In/Out | Description | + |-----------+-----------------+--------+------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~n~ | ~int64_t~ | in | Number of rows and columns of the input matrix | + | ~A~ | ~double[][lda]~ | in | Array containing the $n \times n$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | out | Adjugate of $A$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~det_l~ | ~double~ | inout | determinant of $A$ | + + Requirements: - ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~n > 0~ - ~lda >= m~ - ~A~ is allocated with at least $m \times m \times 8$ bytes - -*** C header + - ~ldb >= m~ + - ~B~ is allocated with at least $m \times m \times 8$ bytes #+CALL: generate_c_header(table=qmckl_adjugate_args,rettyp="qmckl_exit_code",fname="qmckl_adjugate") - + #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_adjugate ( - const qmckl_context context, - const int64_t n, - const int64_t lda, - double* A, - double det_l ); + const qmckl_context context, + const int64_t n, + const double* A, + const int64_t lda, + double* const B, + const int64_t ldb, + double* det_l ); #+end_src - -*** Source For small matrices (\le 5\times 5), we use specialized routines for performance motivations. For larger sizes, we rely on the LAPACK library. - + #+begin_src f90 :tangle (eval f) -integer function qmckl_adjugate_f(context, na, LDA, A, det_l) & +integer function qmckl_adjugate_f(context, na, A, LDA, B, ldb, det_l) & result(info) use qmckl implicit none integer(qmckl_context) , intent(in) :: context - double precision, intent(inout) :: A (LDA,na) + double precision, intent(in) :: A (LDA,*) integer*8, intent(in) :: LDA + double precision, intent(out) :: B (LDB,*) + integer*8, intent(in) :: LDB integer*8, intent(in) :: na double precision, intent(inout) :: det_l integer :: i,j - - !TODO CHECK ARGUMENTS + info = QMCKL_SUCCESS - + + if (context == QMCKL_NULL_CONTEXT) then + info = QMCKL_INVALID_CONTEXT + return + endif + + if (na <= 0_8) then + info = QMCKL_INVALID_ARG_2 + return + endif + + if (LDA <= 0_8) then + info = QMCKL_INVALID_ARG_4 + return + endif + + if (LDA < na) then + info = QMCKL_INVALID_ARG_4 + return + endif + select case (na) - case default - call adjugate_general(context, na, LDA, A, det_l) case (5) - call adjugate5(a,LDA,na,det_l) + call adjugate5(A,LDA,B,LDB,na,det_l) case (4) - call adjugate4(a,LDA,na,det_l) + call adjugate4(A,LDA,B,LDB,na,det_l) case (3) - call adjugate3(a,LDA,na,det_l) + call adjugate3(A,LDA,B,LDB,na,det_l) case (2) - call adjugate2(a,LDA,na,det_l) + call adjugate2(A,LDA,B,LDB,na,det_l) case (1) - call adjugate1(a,LDA,na,det_l) - case (0) - det_l=1.d0 + det_l = a(1,1) + b(1,1) = 1.d0 + case default + call adjugate_general(context, na, A, LDA, B, LDB, det_l) end select - + end function qmckl_adjugate_f #+end_src - #+begin_src f90 :tangle (eval f) -subroutine adjugate1(a,LDA,na,det_l) + #+begin_src f90 :tangle (eval f) :exports none +subroutine adjugate2(A,LDA,B,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - - call cofactor1(a,LDA,na,det_l) -end subroutine adjugate1 -subroutine adjugate2(a,LDA,na,det_l) - implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na - double precision, intent(inout) :: det_l - double precision :: b(2,2) - - call cofactor2(a,LDA,na,det_l) - - ! Calculate the transpose - b(1,1) = a(1,1) - b(1,2) = a(2,1) - b(2,1) = a(1,2) - b(2,2) = a(2,2) - a(1,1) = b(1,1) - a(1,2) = b(1,2) - a(2,1) = b(2,1) - a(2,2) = b(2,2) + double precision :: C(2,2) + + call cofactor2(A,LDA,C,2_8,na,det_l) + + B(1,1) = C(1,1) + B(2,1) = C(1,2) + B(1,2) = C(2,1) + B(2,2) = C(2,2) + end subroutine adjugate2 -subroutine adjugate3(a,LDA,na,det_l) +subroutine adjugate3(a,LDA,B,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(3,3) - - call cofactor3(a,LDA,na,det_l) - - ! Calculate the transpose - b(1,1) = a(1,1) - b(1,2) = a(2,1) - b(1,3) = a(3,1) - b(2,1) = a(1,2) - b(2,2) = a(2,2) - b(2,3) = a(3,2) - b(3,1) = a(1,3) - b(3,2) = a(2,3) - b(3,3) = a(3,3) - ! copy - a(1,1) = b(1,1) - a(2,1) = b(2,1) - a(3,1) = b(3,1) - a(1,2) = b(1,2) - a(2,2) = b(2,2) - a(3,2) = b(3,2) - a(1,3) = b(1,3) - a(2,3) = b(2,3) - a(3,3) = b(3,3) + + double precision :: C(4,3) + + call cofactor3(A,LDA,C,4_8,na,det_l) + + B(1,1) = C(1,1) + B(1,2) = C(2,1) + B(1,3) = C(3,1) + B(2,1) = C(1,2) + B(2,2) = C(2,2) + B(2,3) = C(3,2) + B(3,1) = C(1,3) + B(3,2) = C(2,3) + B(3,3) = C(3,3) + end subroutine adjugate3 -subroutine adjugate4(a,LDA,na,det_l) +subroutine adjugate4(a,LDA,B,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(4,4) - - call cofactor4(a,LDA,na,det_l) - - ! Calculate the transpose - b(1,1) = a(1,1) - b(1,2) = a(2,1) - b(1,3) = a(3,1) - b(1,4) = a(4,1) - b(2,1) = a(1,2) - b(2,2) = a(2,2) - b(2,3) = a(3,2) - b(2,4) = a(4,2) - b(3,1) = a(1,3) - b(3,2) = a(2,3) - b(3,3) = a(3,3) - b(3,4) = a(4,3) - b(4,1) = a(1,4) - b(4,2) = a(2,4) - b(4,3) = a(3,4) - b(4,4) = a(4,4) - ! copy - a(1,1) = b(1,1) - a(2,1) = b(2,1) - a(3,1) = b(3,1) - a(4,1) = b(4,1) - a(1,2) = b(1,2) - a(2,2) = b(2,2) - a(3,2) = b(3,2) - a(4,2) = b(4,2) - a(1,3) = b(1,3) - a(2,3) = b(2,3) - a(3,3) = b(3,3) - a(4,3) = b(4,3) - a(1,4) = b(1,4) - a(2,4) = b(2,4) - a(3,4) = b(3,4) - a(4,4) = b(4,4) + + double precision :: C(4,4) + + call cofactor4(A,LDA,B,4_8,na,det_l) + + B(1,1) = C(1,1) + B(1,2) = C(2,1) + B(1,3) = C(3,1) + B(1,4) = C(4,1) + B(2,1) = C(1,2) + B(2,2) = C(2,2) + B(2,3) = C(3,2) + B(2,4) = C(4,2) + B(3,1) = C(1,3) + B(3,2) = C(2,3) + B(3,3) = C(3,3) + B(3,4) = C(4,3) + B(4,1) = C(1,4) + B(4,2) = C(2,4) + B(4,3) = C(3,4) + B(4,4) = C(4,4) + end subroutine adjugate4 -subroutine adjugate5(a,LDA,na,det_l) +subroutine adjugate5(A,LDA,B,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(5,5) - - call cofactor5(a,LDA,na,det_l) - - ! Calculate the transpose - b(1,1) = a(1,1) - b(1,2) = a(2,1) - b(1,3) = a(3,1) - b(1,4) = a(4,1) - b(1,5) = a(5,1) - b(2,1) = a(1,2) - b(2,2) = a(2,2) - b(2,3) = a(3,2) - b(2,4) = a(4,2) - b(2,5) = a(5,2) - b(3,1) = a(1,3) - b(3,2) = a(2,3) - b(3,3) = a(3,3) - b(3,4) = a(4,3) - b(3,5) = a(5,3) - b(4,1) = a(1,4) - b(4,2) = a(2,4) - b(4,3) = a(3,4) - b(4,4) = a(4,4) - b(4,5) = a(5,4) - b(5,1) = a(1,5) - b(5,2) = a(2,5) - b(5,3) = a(3,5) - b(5,4) = a(4,5) - b(5,5) = a(5,5) - ! copy - a(1,1) = b(1,1) - a(2,1) = b(2,1) - a(3,1) = b(3,1) - a(4,1) = b(4,1) - a(5,1) = b(5,1) - a(1,2) = b(1,2) - a(2,2) = b(2,2) - a(3,2) = b(3,2) - a(4,2) = b(4,2) - a(5,2) = b(5,2) - a(1,3) = b(1,3) - a(2,3) = b(2,3) - a(3,3) = b(3,3) - a(4,3) = b(4,3) - a(5,3) = b(5,3) - a(1,4) = b(1,4) - a(2,4) = b(2,4) - a(3,4) = b(3,4) - a(4,4) = b(4,4) - a(5,4) = b(5,4) - a(1,5) = b(1,5) - a(2,5) = b(2,5) - a(3,5) = b(3,5) - a(4,5) = b(4,5) - a(5,5) = b(5,5) + + double precision :: C(8,5) + + call cofactor5(A,LDA,C,8_8,na,det_l) + + B(1,1) = C(1,1) + B(1,2) = C(2,1) + B(1,3) = C(3,1) + B(1,4) = C(4,1) + B(1,5) = C(5,1) + B(2,1) = C(1,2) + B(2,2) = C(2,2) + B(2,3) = C(3,2) + B(2,4) = C(4,2) + B(2,5) = C(5,2) + B(3,1) = C(1,3) + B(3,2) = C(2,3) + B(3,3) = C(3,3) + B(3,4) = C(4,3) + B(3,5) = C(5,3) + B(4,1) = C(1,4) + B(4,2) = C(2,4) + B(4,3) = C(3,4) + B(4,4) = C(4,4) + B(4,5) = C(5,4) + B(5,1) = C(1,5) + B(5,2) = C(2,5) + B(5,3) = C(3,5) + B(5,4) = C(4,5) + B(5,5) = C(5,5) + end subroutine adjugate5 -subroutine cofactor1(a,LDA,na,det_l) +subroutine cofactor2(a,LDA,b,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na - double precision, intent(inout) :: det_l - - det_l = a(1,1) - a(1,1) = 1.d0 -end subroutine cofactor1 - -subroutine cofactor2(a,LDA,na,det_l) - implicit none - double precision :: a (LDA,na) - integer*8 :: LDA + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB integer*8 :: na double precision :: det_l - double precision :: b(2,2) - - b(1,1) = a(1,1) - b(2,1) = a(2,1) - b(1,2) = a(1,2) - b(2,2) = a(2,2) - det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1) - a(1,1) = b(2,2) - a(2,1) = -b(2,1) - a(1,2) = -b(1,2) - a(2,2) = b(1,1) + + det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1) + b(1,1) = a(2,2) + b(2,1) = -a(2,1) + b(1,2) = -a(1,2) + b(2,2) = a(1,1) end subroutine cofactor2 -subroutine cofactor3(a,LDA,na,det_l) +subroutine cofactor3(a,LDA,b,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(4,3) integer :: i + det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) & -a(1,2)*(a(2,1)*a(3,3)-a(2,3)*a(3,1)) & +a(1,3)*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) - do i=1,4 - b(i,1) = a(i,1) - b(i,2) = a(i,2) - b(i,3) = a(i,3) - end do + b(1,1) = a(2,2)*a(3,3) - a(2,3)*a(3,2) + b(2,1) = a(2,3)*a(3,1) - a(2,1)*a(3,3) + b(3,1) = a(2,1)*a(3,2) - a(2,2)*a(3,1) + + b(1,2) = a(1,3)*a(3,2) - a(1,2)*a(3,3) + b(2,2) = a(1,1)*a(3,3) - a(1,3)*a(3,1) + b(3,2) = a(1,2)*a(3,1) - a(1,1)*a(3,2) + + b(1,3) = a(1,2)*a(2,3) - a(1,3)*a(2,2) + b(2,3) = a(1,3)*a(2,1) - a(1,1)*a(2,3) + b(3,3) = a(1,1)*a(2,2) - a(1,2)*a(2,1) - a(1,1) = b(2,2)*b(3,3) - b(2,3)*b(3,2) - a(2,1) = b(2,3)*b(3,1) - b(2,1)*b(3,3) - a(3,1) = b(2,1)*b(3,2) - b(2,2)*b(3,1) - - a(1,2) = b(1,3)*b(3,2) - b(1,2)*b(3,3) - a(2,2) = b(1,1)*b(3,3) - b(1,3)*b(3,1) - a(3,2) = b(1,2)*b(3,1) - b(1,1)*b(3,2) - - a(1,3) = b(1,2)*b(2,3) - b(1,3)*b(2,2) - a(2,3) = b(1,3)*b(2,1) - b(1,1)*b(2,3) - a(3,3) = b(1,1)*b(2,2) - b(1,2)*b(2,1) - end subroutine cofactor3 -subroutine cofactor4(a,LDA,na,det_l) +subroutine cofactor4(a,LDA,b,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(4,4) integer :: i,j det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) & -a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) & @@ -712,42 +566,36 @@ subroutine cofactor4(a,LDA,na,det_l) -a(1,4)*(a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)) & -a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)) & +a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1))) - do i=1,4 - b(1,i) = a(1,i) - b(2,i) = a(2,i) - b(3,i) = a(3,i) - b(4,i) = a(4,i) - end do - - a(1,1) = b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)) - a(2,1) = -b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))+b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))-b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)) - a(3,1) = b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)) - a(4,1) = -b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))+b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))-b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)) - - a(1,2) = -b(1,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))+b(1,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(1,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)) - a(2,2) = b(1,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(1,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(1,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)) - a(3,2) = -b(1,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(1,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))-b(1,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)) - a(4,2) = b(1,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(1,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(1,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)) - - a(1,3) = b(1,2)*(b(2,3)*b(4,4)-b(2,4)*b(4,3))-b(1,3)*(b(2,2)*b(4,4)-b(2,4)*b(4,2))+b(1,4)*(b(2,2)*b(4,3)-b(2,3)*b(4,2)) - a(2,3) = -b(1,1)*(b(2,3)*b(4,4)-b(2,4)*b(4,3))+b(1,3)*(b(2,1)*b(4,4)-b(2,4)*b(4,1))-b(1,4)*(b(2,1)*b(4,3)-b(2,3)*b(4,1)) - a(3,3) = b(1,1)*(b(2,2)*b(4,4)-b(2,4)*b(4,2))-b(1,2)*(b(2,1)*b(4,4)-b(2,4)*b(4,1))+b(1,4)*(b(2,1)*b(4,2)-b(2,2)*b(4,1)) - a(4,3) = -b(1,1)*(b(2,2)*b(4,3)-b(2,3)*b(4,2))+b(1,2)*(b(2,1)*b(4,3)-b(2,3)*b(4,1))-b(1,3)*(b(2,1)*b(4,2)-b(2,2)*b(4,1)) - - a(1,4) = -b(1,2)*(b(2,3)*b(3,4)-b(2,4)*b(3,3))+b(1,3)*(b(2,2)*b(3,4)-b(2,4)*b(3,2))-b(1,4)*(b(2,2)*b(3,3)-b(2,3)*b(3,2)) - a(2,4) = b(1,1)*(b(2,3)*b(3,4)-b(2,4)*b(3,3))-b(1,3)*(b(2,1)*b(3,4)-b(2,4)*b(3,1))+b(1,4)*(b(2,1)*b(3,3)-b(2,3)*b(3,1)) - a(3,4) = -b(1,1)*(b(2,2)*b(3,4)-b(2,4)*b(3,2))+b(1,2)*(b(2,1)*b(3,4)-b(2,4)*b(3,1))-b(1,4)*(b(2,1)*b(3,2)-b(2,2)*b(3,1)) - a(4,4) = b(1,1)*(b(2,2)*b(3,3)-b(2,3)*b(3,2))-b(1,2)*(b(2,1)*b(3,3)-b(2,3)*b(3,1))+b(1,3)*(b(2,1)*b(3,2)-b(2,2)*b(3,1)) - + + b(1,1) = a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))+a(2,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)) + b(2,1) = -a(2,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))+a(2,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))-a(2,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)) + b(3,1) = a(2,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))-a(2,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(2,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)) + b(4,1) = -a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))+a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))-a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)) + + b(1,2) = -a(1,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))+a(1,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))-a(1,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)) + b(2,2) = a(1,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(1,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(1,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)) + b(3,2) = -a(1,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))+a(1,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))-a(1,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)) + b(4,2) = a(1,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))-a(1,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))+a(1,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)) + + b(1,3) = a(1,2)*(a(2,3)*a(4,4)-a(2,4)*a(4,3))-a(1,3)*(a(2,2)*a(4,4)-a(2,4)*a(4,2))+a(1,4)*(a(2,2)*a(4,3)-a(2,3)*a(4,2)) + b(2,3) = -a(1,1)*(a(2,3)*a(4,4)-a(2,4)*a(4,3))+a(1,3)*(a(2,1)*a(4,4)-a(2,4)*a(4,1))-a(1,4)*(a(2,1)*a(4,3)-a(2,3)*a(4,1)) + b(3,3) = a(1,1)*(a(2,2)*a(4,4)-a(2,4)*a(4,2))-a(1,2)*(a(2,1)*a(4,4)-a(2,4)*a(4,1))+a(1,4)*(a(2,1)*a(4,2)-a(2,2)*a(4,1)) + b(4,3) = -a(1,1)*(a(2,2)*a(4,3)-a(2,3)*a(4,2))+a(1,2)*(a(2,1)*a(4,3)-a(2,3)*a(4,1))-a(1,3)*(a(2,1)*a(4,2)-a(2,2)*a(4,1)) + + b(1,4) = -a(1,2)*(a(2,3)*a(3,4)-a(2,4)*a(3,3))+a(1,3)*(a(2,2)*a(3,4)-a(2,4)*a(3,2))-a(1,4)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) + b(2,4) = a(1,1)*(a(2,3)*a(3,4)-a(2,4)*a(3,3))-a(1,3)*(a(2,1)*a(3,4)-a(2,4)*a(3,1))+a(1,4)*(a(2,1)*a(3,3)-a(2,3)*a(3,1)) + b(3,4) = -a(1,1)*(a(2,2)*a(3,4)-a(2,4)*a(3,2))+a(1,2)*(a(2,1)*a(3,4)-a(2,4)*a(3,1))-a(1,4)*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) + b(4,4) = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2))-a(1,2)*(a(2,1)*a(3,3)-a(2,3)*a(3,1))+a(1,3)*(a(2,1)*a(3,2)-a(2,2)*a(3,1)) + end subroutine cofactor4 -subroutine cofactor5(a,LDA,na,det_l) +subroutine cofactor5(A,LDA,B,LDB,na,det_l) implicit none - double precision, intent(inout) :: a (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na + double precision, intent(in) :: A (LDA,na) + double precision, intent(out) :: B (LDA,na) + integer*8, intent(in) :: LDA, LDB + integer*8, intent(in) :: na double precision, intent(inout) :: det_l - double precision :: b(5,5) integer :: i,j det_l = a(1,1)*(a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( & @@ -788,219 +636,145 @@ subroutine cofactor5(a,LDA,na,det_l) a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)- & a(4,2)*a(5,1)))) - do i=1,5 - b(1,i) = a(1,i) - b(2,i) = a(2,i) - b(3,i) = a(3,i) - b(4,i) = a(4,i) - b(5,i) = a(5,i) - end do - - a(1,1) = & - (b(2,2)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(2,3)* & - (b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(2,4)* & - (b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(2,5)* & - (b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))) - a(2,1) = & - (-b(2,1)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(2,3)* & - (b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(2,4)* & - (b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(2,5)* & - (b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))) - a(3,1) = & - (b(2,1)*(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(2,2)* & - (b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(2,4)* & - (b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(2,5)* & - (b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(4,1) = & - (-b(2,1)*(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(2,2)* & - (b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(2,3)* & - (b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(2,5)* & - (b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(5,1) = & - (b(2,1)*(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(2,2)* & - (b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(2,3)* & - (b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(2,4)* & - (b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) + b(1,1) = & + (a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))-a(2,3)* & + (a(3,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))+a(2,4)* & + (a(3,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(2,5)* & + (a(3,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))) + b(2,1) = & + (-a(2,1)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))+a(2,3)* & + (a(3,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))-a(2,4)* & + (a(3,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(2,5)* & + (a(3,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))) + b(3,1) = & + (a(2,1)*(a(3,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))-a(2,2)* & + (a(3,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))+a(2,4)* & + (a(3,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(3,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(2,5)* & + (a(3,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(4,1) = & + (-a(2,1)*(a(3,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))+a(2,2)* & + (a(3,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))-a(2,3)* & + (a(3,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(3,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))+a(2,5)* & + (a(3,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(5,1) = & + (a(2,1)*(a(3,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(2,2)* & + (a(3,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(2,3)* & + (a(3,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(2,4)* & + (a(3,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) - a(1,2) = & - (-b(1,2)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(1,3)* & - (b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(1,4)* & - (b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,5)* & - (b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))) - a(2,2) = & - (b(1,1)*(b(3,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(3,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(1,3)* & - (b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(1,4)* & - (b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,5)* & - (b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))) - a(3,2) = & - (-b(1,1)*(b(3,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(1,2)* & - (b(3,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(3,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(1,4)* & - (b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,5)* & - (b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(4,2) = & - (b(1,1)*(b(3,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(3,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,2)* & - (b(3,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(3,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,3)* & - (b(3,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(3,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(3,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,5)* & - (b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(5,2) = & - (-b(1,1)*(b(3,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(3,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,2)* & - (b(3,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(3,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,3)* & - (b(3,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(3,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(3,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,4)* & - (b(3,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(3,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(3,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) + b(1,2) = & + (-a(1,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))+a(1,3)* & + (a(3,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))-a(1,4)* & + (a(3,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))+a(1,5)* & + (a(3,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))) + b(2,2) = & + (a(1,1)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(3,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))-a(1,3)* & + (a(3,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))+a(1,4)* & + (a(3,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))-a(1,5)* & + (a(3,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))) + b(3,2) = & + (-a(1,1)*(a(3,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))+a(1,2)* & + (a(3,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))-a(1,4)* & + (a(3,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(3,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))+a(1,5)* & + (a(3,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(4,2) = & + (a(1,1)*(a(3,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(3,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(1,2)* & + (a(3,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(3,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(1,3)* & + (a(3,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(3,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(3,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(1,5)* & + (a(3,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(5,2) = & + (-a(1,1)*(a(3,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(3,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))+a(1,2)* & + (a(3,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(3,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))-a(1,3)* & + (a(3,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(3,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(3,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))+a(1,4)* & + (a(3,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(3,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(3,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) - a(1,3) = & - (b(1,2)*(b(2,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(2,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))-b(1,3)* & - (b(2,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))+b(1,4)* & - (b(2,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,5)* & - (b(2,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(2,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))) - a(2,3) = & - (-b(1,1)*(b(2,3)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))+b(2,5)*(b(4,3)*b(5,4)-b(4,4)*b(5,3)))+b(1,3)* & - (b(2,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))-b(1,4)* & - (b(2,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,5)* & - (b(2,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))) - a(3,3) = & - (b(1,1)*(b(2,2)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,4)-b(4,4)*b(5,2)))-b(1,2)* & - (b(2,1)*(b(4,4)*b(5,5)-b(4,5)*b(5,4))-b(2,4)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,4)-b(4,4)*b(5,1)))+b(1,4)* & - (b(2,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(2,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,5)* & - (b(2,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(2,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(4,3) = & - (-b(1,1)*(b(2,2)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))+b(2,5)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))+b(1,2)* & - (b(2,1)*(b(4,3)*b(5,5)-b(4,5)*b(5,3))-b(2,3)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))-b(1,3)* & - (b(2,1)*(b(4,2)*b(5,5)-b(4,5)*b(5,2))-b(2,2)*(b(4,1)*b(5,5)-b(4,5)*b(5,1))+b(2,5)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))+b(1,5)* & - (b(2,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(2,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(2,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) - a(5,3) = & - (b(1,1)*(b(2,2)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))+b(2,4)*(b(4,2)*b(5,3)-b(4,3)*b(5,2)))-b(1,2)* & - (b(2,1)*(b(4,3)*b(5,4)-b(4,4)*b(5,3))-b(2,3)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,3)-b(4,3)*b(5,1)))+b(1,3)* & - (b(2,1)*(b(4,2)*b(5,4)-b(4,4)*b(5,2))-b(2,2)*(b(4,1)*b(5,4)-b(4,4)*b(5,1))+b(2,4)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))-b(1,4)* & - (b(2,1)*(b(4,2)*b(5,3)-b(4,3)*b(5,2))-b(2,2)*(b(4,1)*b(5,3)-b(4,3)*b(5,1))+b(2,3)*(b(4,1)*b(5,2)-b(4,2)*b(5,1)))) + b(1,3) = & + (a(1,2)*(a(2,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(2,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))-a(1,3)* & + (a(2,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(2,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))+a(1,4)* & + (a(2,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(2,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(2,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(1,5)* & + (a(2,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(2,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(2,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))) + b(2,3) = & + (-a(1,1)*(a(2,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))+a(2,5)*(a(4,3)*a(5,4)-a(4,4)*a(5,3)))+a(1,3)* & + (a(2,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))-a(1,4)* & + (a(2,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(2,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(1,5)* & + (a(2,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(2,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(2,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))) + b(3,3) = & + (a(1,1)*(a(2,2)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(2,5)*(a(4,2)*a(5,4)-a(4,4)*a(5,2)))-a(1,2)* & + (a(2,1)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(2,4)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,4)-a(4,4)*a(5,1)))+a(1,4)* & + (a(2,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(2,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(1,5)* & + (a(2,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(2,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(2,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(4,3) = & + (-a(1,1)*(a(2,2)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(2,3)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))+a(2,5)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))+a(1,2)* & + (a(2,1)*(a(4,3)*a(5,5)-a(4,5)*a(5,3))-a(2,3)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))-a(1,3)* & + (a(2,1)*(a(4,2)*a(5,5)-a(4,5)*a(5,2))-a(2,2)*(a(4,1)*a(5,5)-a(4,5)*a(5,1))+a(2,5)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))+a(1,5)* & + (a(2,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(2,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(2,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) + b(5,3) = & + (a(1,1)*(a(2,2)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(2,3)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))+a(2,4)*(a(4,2)*a(5,3)-a(4,3)*a(5,2)))-a(1,2)* & + (a(2,1)*(a(4,3)*a(5,4)-a(4,4)*a(5,3))-a(2,3)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(2,4)*(a(4,1)*a(5,3)-a(4,3)*a(5,1)))+a(1,3)* & + (a(2,1)*(a(4,2)*a(5,4)-a(4,4)*a(5,2))-a(2,2)*(a(4,1)*a(5,4)-a(4,4)*a(5,1))+a(2,4)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))-a(1,4)* & + (a(2,1)*(a(4,2)*a(5,3)-a(4,3)*a(5,2))-a(2,2)*(a(4,1)*a(5,3)-a(4,3)*a(5,1))+a(2,3)*(a(4,1)*a(5,2)-a(4,2)*a(5,1)))) - a(1,4) = & - (-b(1,2)*(b(2,3)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))+b(2,5)*(b(3,3)*b(5,4)-b(3,4)*b(5,3)))+b(1,3)* & - (b(2,2)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,4)-b(3,4)*b(5,2)))-b(1,4)* & - (b(2,2)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))+b(1,5)* & - (b(2,2)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))+b(2,4)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))) - a(2,4) = & - (b(1,1)*(b(2,3)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))+b(2,5)*(b(3,3)*b(5,4)-b(3,4)*b(5,3)))-b(1,3)* & - (b(2,1)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,4)-b(3,4)*b(5,1)))+b(1,4)* & - (b(2,1)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))-b(1,5)* & - (b(2,1)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))) - a(3,4) = & - (-b(1,1)*(b(2,2)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,4)-b(3,4)*b(5,2)))+b(1,2)* & - (b(2,1)*(b(3,4)*b(5,5)-b(3,5)*b(5,4))-b(2,4)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,4)-b(3,4)*b(5,1)))-b(1,4)* & - (b(2,1)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))-b(2,2)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))+b(1,5)* & - (b(2,1)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))-b(2,2)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))) - a(4,4) = & - (b(1,1)*(b(2,2)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))+b(2,5)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))-b(1,2)* & - (b(2,1)*(b(3,3)*b(5,5)-b(3,5)*b(5,3))-b(2,3)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))+b(1,3)* & - (b(2,1)*(b(3,2)*b(5,5)-b(3,5)*b(5,2))-b(2,2)*(b(3,1)*b(5,5)-b(3,5)*b(5,1))+b(2,5)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))-b(1,5)* & - (b(2,1)*(b(3,2)*b(5,3)-b(3,3)*b(5,2))-b(2,2)*(b(3,1)*b(5,3)-b(3,3)*b(5,1))+b(2,3)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))) - a(5,4) = & - (-b(1,1)*(b(2,2)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))+b(2,4)*(b(3,2)*b(5,3)-b(3,3)*b(5,2)))+b(1,2)* & - (b(2,1)*(b(3,3)*b(5,4)-b(3,4)*b(5,3))-b(2,3)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,3)-b(3,3)*b(5,1)))-b(1,3)* & - (b(2,1)*(b(3,2)*b(5,4)-b(3,4)*b(5,2))-b(2,2)*(b(3,1)*b(5,4)-b(3,4)*b(5,1))+b(2,4)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))+b(1,4)* & - (b(2,1)*(b(3,2)*b(5,3)-b(3,3)*b(5,2))-b(2,2)*(b(3,1)*b(5,3)-b(3,3)*b(5,1))+b(2,3)*(b(3,1)*b(5,2)-b(3,2)*b(5,1)))) + b(1,4) = & + (-a(1,2)*(a(2,3)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))+a(2,5)*(a(3,3)*a(5,4)-a(3,4)*a(5,3)))+a(1,3)* & + (a(2,2)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))+a(2,5)*(a(3,2)*a(5,4)-a(3,4)*a(5,2)))-a(1,4)* & + (a(2,2)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))-a(2,3)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))+a(2,5)*(a(3,2)*a(5,3)-a(3,3)*a(5,2)))+a(1,5)* & + (a(2,2)*(a(3,3)*a(5,4)-a(3,4)*a(5,3))-a(2,3)*(a(3,2)*a(5,4)-a(3,4)*a(5,2))+a(2,4)*(a(3,2)*a(5,3)-a(3,3)*a(5,2)))) + b(2,4) = & + (a(1,1)*(a(2,3)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))+a(2,5)*(a(3,3)*a(5,4)-a(3,4)*a(5,3)))-a(1,3)* & + (a(2,1)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,4)-a(3,4)*a(5,1)))+a(1,4)* & + (a(2,1)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))-a(2,3)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,3)-a(3,3)*a(5,1)))-a(1,5)* & + (a(2,1)*(a(3,3)*a(5,4)-a(3,4)*a(5,3))-a(2,3)*(a(3,1)*a(5,4)-a(3,4)*a(5,1))+a(2,4)*(a(3,1)*a(5,3)-a(3,3)*a(5,1)))) + b(3,4) = & + (-a(1,1)*(a(2,2)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))+a(2,5)*(a(3,2)*a(5,4)-a(3,4)*a(5,2)))+a(1,2)* & + (a(2,1)*(a(3,4)*a(5,5)-a(3,5)*a(5,4))-a(2,4)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,4)-a(3,4)*a(5,1)))-a(1,4)* & + (a(2,1)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))-a(2,2)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))+a(1,5)* & + (a(2,1)*(a(3,2)*a(5,4)-a(3,4)*a(5,2))-a(2,2)*(a(3,1)*a(5,4)-a(3,4)*a(5,1))+a(2,4)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))) + b(4,4) = & + (a(1,1)*(a(2,2)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))-a(2,3)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))+a(2,5)*(a(3,2)*a(5,3)-a(3,3)*a(5,2)))-a(1,2)* & + (a(2,1)*(a(3,3)*a(5,5)-a(3,5)*a(5,3))-a(2,3)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,3)-a(3,3)*a(5,1)))+a(1,3)* & + (a(2,1)*(a(3,2)*a(5,5)-a(3,5)*a(5,2))-a(2,2)*(a(3,1)*a(5,5)-a(3,5)*a(5,1))+a(2,5)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))-a(1,5)* & + (a(2,1)*(a(3,2)*a(5,3)-a(3,3)*a(5,2))-a(2,2)*(a(3,1)*a(5,3)-a(3,3)*a(5,1))+a(2,3)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))) + b(5,4) = & + (-a(1,1)*(a(2,2)*(a(3,3)*a(5,4)-a(3,4)*a(5,3))-a(2,3)*(a(3,2)*a(5,4)-a(3,4)*a(5,2))+a(2,4)*(a(3,2)*a(5,3)-a(3,3)*a(5,2)))+a(1,2)* & + (a(2,1)*(a(3,3)*a(5,4)-a(3,4)*a(5,3))-a(2,3)*(a(3,1)*a(5,4)-a(3,4)*a(5,1))+a(2,4)*(a(3,1)*a(5,3)-a(3,3)*a(5,1)))-a(1,3)* & + (a(2,1)*(a(3,2)*a(5,4)-a(3,4)*a(5,2))-a(2,2)*(a(3,1)*a(5,4)-a(3,4)*a(5,1))+a(2,4)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))+a(1,4)* & + (a(2,1)*(a(3,2)*a(5,3)-a(3,3)*a(5,2))-a(2,2)*(a(3,1)*a(5,3)-a(3,3)*a(5,1))+a(2,3)*(a(3,1)*a(5,2)-a(3,2)*a(5,1)))) - a(1,5) = & - (b(1,2)*(b(2,3)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))+b(2,5)*(b(3,3)*b(4,4)-b(3,4)*b(4,3)))-b(1,3)* & - (b(2,2)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,4)-b(3,4)*b(4,2)))+b(1,4)* & - (b(2,2)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))-b(1,5)* & - (b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))) - a(2,5) = & - (-b(1,1)*(b(2,3)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))+b(2,5)*(b(3,3)*b(4,4)-b(3,4)*b(4,3)))+b(1,3)* & - (b(2,1)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,4)-b(3,4)*b(4,1)))-b(1,4)* & - (b(2,1)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))+b(1,5)* & - (b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))) - a(3,5) = & - (b(1,1)*(b(2,2)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,4)-b(3,4)*b(4,2)))-b(1,2)* & - (b(2,1)*(b(3,4)*b(4,5)-b(3,5)*b(4,4))-b(2,4)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,4)-b(3,4)*b(4,1)))+b(1,4)* & - (b(2,1)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))-b(2,2)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))-b(1,5)* & - (b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))) - a(4,5) = & - (-b(1,1)*(b(2,2)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))+b(2,5)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))+b(1,2)* & - (b(2,1)*(b(3,3)*b(4,5)-b(3,5)*b(4,3))-b(2,3)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))-b(1,3)* & - (b(2,1)*(b(3,2)*b(4,5)-b(3,5)*b(4,2))-b(2,2)*(b(3,1)*b(4,5)-b(3,5)*b(4,1))+b(2,5)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))+b(1,5)* & - (b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))) - a(5,5) = & - (b(1,1)*(b(2,2)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))+b(2,4)*(b(3,2)*b(4,3)-b(3,3)*b(4,2)))-b(1,2)* & - (b(2,1)*(b(3,3)*b(4,4)-b(3,4)*b(4,3))-b(2,3)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,3)-b(3,3)*b(4,1)))+b(1,3)* & - (b(2,1)*(b(3,2)*b(4,4)-b(3,4)*b(4,2))-b(2,2)*(b(3,1)*b(4,4)-b(3,4)*b(4,1))+b(2,4)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))-b(1,4)* & - (b(2,1)*(b(3,2)*b(4,3)-b(3,3)*b(4,2))-b(2,2)*(b(3,1)*b(4,3)-b(3,3)*b(4,1))+b(2,3)*(b(3,1)*b(4,2)-b(3,2)*b(4,1)))) + b(1,5) = & + (a(1,2)*(a(2,3)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))+a(2,5)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)))-a(1,3)* & + (a(2,2)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))+a(2,5)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)))+a(1,4)* & + (a(2,2)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))-a(2,3)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))+a(2,5)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)))-a(1,5)* & + (a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))+a(2,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)))) + b(2,5) = & + (-a(1,1)*(a(2,3)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))+a(2,5)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)))+a(1,3)* & + (a(2,1)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)))-a(1,4)* & + (a(2,1)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))-a(2,3)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)))+a(1,5)* & + (a(2,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(2,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(2,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)))) + b(3,5) = & + (a(1,1)*(a(2,2)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))+a(2,5)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)))-a(1,2)* & + (a(2,1)*(a(3,4)*a(4,5)-a(3,5)*a(4,4))-a(2,4)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,4)-a(3,4)*a(4,1)))+a(1,4)* & + (a(2,1)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))-a(2,2)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))-a(1,5)* & + (a(2,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))-a(2,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(2,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))) + b(4,5) = & + (-a(1,1)*(a(2,2)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))-a(2,3)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))+a(2,5)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)))+a(1,2)* & + (a(2,1)*(a(3,3)*a(4,5)-a(3,5)*a(4,3))-a(2,3)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)))-a(1,3)* & + (a(2,1)*(a(3,2)*a(4,5)-a(3,5)*a(4,2))-a(2,2)*(a(3,1)*a(4,5)-a(3,5)*a(4,1))+a(2,5)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))+a(1,5)* & + (a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))-a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))+a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))) + b(5,5) = & + (a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))+a(2,4)*(a(3,2)*a(4,3)-a(3,3)*a(4,2)))-a(1,2)* & + (a(2,1)*(a(3,3)*a(4,4)-a(3,4)*a(4,3))-a(2,3)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(2,4)*(a(3,1)*a(4,3)-a(3,3)*a(4,1)))+a(1,3)* & + (a(2,1)*(a(3,2)*a(4,4)-a(3,4)*a(4,2))-a(2,2)*(a(3,1)*a(4,4)-a(3,4)*a(4,1))+a(2,4)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))-a(1,4)* & + (a(2,1)*(a(3,2)*a(4,3)-a(3,3)*a(4,2))-a(2,2)*(a(3,1)*a(4,3)-a(3,3)*a(4,1))+a(2,3)*(a(3,1)*a(4,2)-a(3,2)*a(4,1)))) end #+end_src - #+begin_src f90 :tangle (eval f) -subroutine adjugate_general(context, na, LDA, A, det_l) - use qmckl - implicit none - integer(qmckl_context) , intent(in) :: context - double precision, intent(inout) :: A (LDA,na) - integer*8, intent(in) :: LDA - integer*8, intent(in) :: na - double precision, intent(inout) :: det_l - - double precision :: work(LDA*max(na,64)) - integer :: inf - integer :: ipiv(LDA) - integer :: lwork - integer :: i, j - - #+end_src - - For larger matrices, we first compute the LU factorization $LU=A$ - using the ~dgetrf~ routine. - - #+begin_src f90 :tangle (eval f) - call dgetrf(na, na, a, LDA, ipiv, inf ) - #+end_src - - By convention, the determinant of $L$ is equal to one, so the - determinant of $A$ is equal to the determinant of $U$, which is - simply computed as the product of its diagonal elements. - - #+begin_src f90 :tangle (eval f) - det_l = 1.d0 - j=0 - do i=1,na - j = j+min(abs(ipiv(i)-i),1) - det_l = det_l*a(i,i) - enddo - #+end_src - - As ~dgetrf~ returns $PLU=A$ where $P$ is a permutation matrix, the - sign of the determinant is computed as $-1^m$ where $m$ is the - number of permutations. - - #+begin_src f90 :tangle (eval f) - if (iand(j,1) /= 0) then - det_l = -det_l - endif - #+end_src - - Then, the inverse of $A$ is computed using ~dgetri~: - - #+begin_src f90 :tangle (eval f) - lwork = SIZE(work) - call dgetri(na, a, LDA, ipiv, work, lwork, inf ) - #+end_src - - and the adjugate matrix is computed as the product of the - determinant with the inverse: - - #+begin_src f90 :tangle (eval f) - a(:,:) = a(:,:)*det_l - -end subroutine adjugate_general - #+end_src - -*** C interface :noexport: - #+CALL: generate_c_interface(table=qmckl_adjugate_args,rettyp="qmckl_exit_code",fname="qmckl_adjugate") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_adjugate & - (context, n, lda, A, det_l) & + (context, n, A, lda, B, ldb, det_l) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -1008,13 +782,15 @@ end subroutine adjugate_general integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: n + real (c_double ) , intent(in) :: A(lda,*) integer (c_int64_t) , intent(in) , value :: lda - real (c_double ) , intent(inout) :: A(lda,*) + real (c_double ) , intent(out) :: B(ldb,*) + integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(inout) :: det_l integer(c_int32_t), external :: qmckl_adjugate_f info = qmckl_adjugate_f & - (context, n, lda, A, det_l) + (context, n, A, lda, B, ldb, det_l) end function qmckl_adjugate #+end_src @@ -1025,7 +801,7 @@ end subroutine adjugate_general #+begin_src f90 :tangle (eval fh_func) :comments org :exports none interface integer(c_int32_t) function qmckl_adjugate & - (context, n, lda, A, det_l) & + (context, n, A, lda, B, ldb, det_l) & bind(C) use, intrinsic :: iso_c_binding import @@ -1033,14 +809,89 @@ end subroutine adjugate_general integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: n + real (c_double ) , intent(in) :: A(lda,*) integer (c_int64_t) , intent(in) , value :: lda - real (c_double ) , intent(inout) :: A(lda,*) + real (c_double ) , intent(out) :: B(ldb,*) + integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(inout) :: det_l end function qmckl_adjugate end interface #+end_src - + + + #+begin_src f90 :tangle (eval f) +subroutine adjugate_general(context, na, A, LDA, B, LDB, det_l) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + double precision, intent(in) :: A (LDA,na) + integer*8, intent(in) :: LDA + double precision, intent(out) :: B (LDB,na) + integer*8, intent(in) :: LDB + integer*8, intent(in) :: na + double precision, intent(inout) :: det_l + + double precision :: work(LDA*max(na,64)) + integer :: inf + integer :: ipiv(LDA) + integer :: lwork + integer(8) :: i, j + + #+end_src + + We first copy the array ~A~ into array ~B~. + + #+begin_src f90 :tangle (eval f) + B(1:na,1:na) = A(1:na,1:na) + #+end_src + + Then, we compute the LU factorization $LU=A$ + using the ~dgetrf~ routine. + + #+begin_src f90 :tangle (eval f) + call dgetrf(na, na, B, LDB, ipiv, inf ) + #+end_src + + By convention, the determinant of $L$ is equal to one, so the + determinant of $A$ is equal to the determinant of $U$, which is + simply computed as the product of its diagonal elements. + + #+begin_src f90 :tangle (eval f) + det_l = 1.d0 + j=0_8 + do i=1,na + j = j+min(abs(ipiv(i)-i),1) + det_l = det_l*B(i,i) + enddo + #+end_src + + As ~dgetrf~ returns $PLU=A$ where $P$ is a permutation matrix, the + sign of the determinant is computed as $-1^m$ where $m$ is the + number of permutations. + + #+begin_src f90 :tangle (eval f) + if (iand(j,1_8) /= 0_8) then + det_l = -det_l + endif + #+end_src + + Then, the inverse of $A$ is computed using ~dgetri~: + + #+begin_src f90 :tangle (eval f) + lwork = SIZE(work) + call dgetri(na, B, LDB, ipiv, work, lwork, inf ) + #+end_src + + and the adjugate matrix is computed as the product of the + determinant with the inverse: + + #+begin_src f90 :tangle (eval f) + B(:,:) = B(:,:)*det_l + +end subroutine adjugate_general + #+end_src + *** Test :noexport: #+begin_src f90 :tangle (eval f_test) @@ -1048,15 +899,15 @@ integer(qmckl_exit_code) function test_qmckl_adjugate(context) bind(C) use qmckl implicit none integer(qmckl_context), intent(in), value :: context - + double precision, allocatable :: A(:,:), B(:,:) integer*8 :: m, n, k, LDA, LDB integer*8 :: i,j,l double precision :: x, det_l, det_l_ref - LDA = 6 - LDB = 6 - + LDA = 6_8 + LDB = 6_8 + allocate( A(LDA,6), B(LDB,6)) A = 0.1d0 @@ -1068,9 +919,9 @@ integer(qmckl_exit_code) function test_qmckl_adjugate(context) bind(C) A(6,6) = 6.0d0; test_qmckl_adjugate = QMCKL_SUCCESS - + #+end_src - + #+begin_src python :results output :output drawer import numpy as np import numpy.linalg as la @@ -1088,8 +939,7 @@ print ("#+begin_src f90 :tangle (eval f_test)") for i in range(N): print ("! N = ", i+1) - print (f" B(:,:) = A(:,:)") - print (f" test_qmckl_adjugate = qmckl_adjugate(context, {i+1}_8, LDB, B, det_l)") + print (f" test_qmckl_adjugate = qmckl_adjugate(context, {i+1}_8, A, LDA, B, LDB, det_l)") print (f" if (test_qmckl_adjugate /= QMCKL_SUCCESS) return") print (f" if (dabs((det_l - ({la.det(A[0:i+1,0:i+1])}d0))/det_l) > 1.d-13) then") print (f" print *, 'N = {i+1}: det = ', det_l, {la.det(A[0:i+1,0:i+1])}d0") @@ -1108,17 +958,17 @@ for i in range(N): print (f" return") print (f" end if") print (f"") - + print ("#+end_src") # print(adj(A[0:i+1,0:i+1])) #+end_src #+RESULTS: - #+begin_src f90 :tangle (eval f_test) + #+begin_example + ,#+begin_src f90 :tangle (eval f_test) ! N = 1 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 1_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 1_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (1.0d0))/det_l) > 1.d-13) then print *, 'N = 1: det = ', det_l, 1.0d0 @@ -1135,8 +985,7 @@ print ("#+end_src") end if ! N = 2 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 2_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 2_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (1.99d0))/det_l) > 1.d-13) then print *, 'N = 2: det = ', det_l, 1.99d0 @@ -1156,8 +1005,7 @@ print ("#+end_src") end if ! N = 3 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 3_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 3_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (5.942000000000001d0))/det_l) > 1.d-13) then print *, 'N = 3: det = ', det_l, 5.942000000000001d0 @@ -1182,8 +1030,7 @@ print ("#+end_src") end if ! N = 4 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 4_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 4_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (23.669700000000006d0))/det_l) > 1.d-13) then print *, 'N = 4: det = ', det_l, 23.669700000000006d0 @@ -1215,8 +1062,7 @@ print ("#+end_src") end if ! N = 5 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 5_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 5_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (117.91554000000008d0))/det_l) > 1.d-13) then print *, 'N = 5: det = ', det_l, 117.91554000000008d0 @@ -1257,8 +1103,7 @@ print ("#+end_src") end if ! N = 6 - B(:,:) = A(:,:) - test_qmckl_adjugate = qmckl_adjugate(context, 6_8, LDB, B, det_l) + test_qmckl_adjugate = qmckl_adjugate(context, 6_8, A, LDA, B, LDB, det_l) if (test_qmckl_adjugate /= QMCKL_SUCCESS) return if (dabs((det_l - (705.1783350000001d0))/det_l) > 1.d-13) then print *, 'N = 6: det = ', det_l, 705.1783350000001d0 @@ -1309,21 +1154,21 @@ print ("#+end_src") return end if - #+end_src - + ,#+end_src + #+end_example #+begin_src f90 :tangle (eval f_test) - + deallocate(A,B) end function test_qmckl_adjugate #+end_src - + #+begin_src c :comments link :tangle (eval c_test) qmckl_exit_code test_qmckl_adjugate(qmckl_context context); assert(QMCKL_SUCCESS == test_qmckl_adjugate(context)); #+end_src - + * End of files :noexport: #+begin_src c :comments link :tangle (eval c_test) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index ddef91c..12cebf0 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -557,6 +557,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) { "qmckl_finalize_determinant", NULL); } + return rc; } #+end_src @@ -841,16 +842,18 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) { :END: #+NAME: qmckl_compute_det_vgl_alpha_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~int64_t~ | ~alpha_num~ | in | Number of electrons | - | ~int64_t~ | ~beta_num~ | in | Number of electrons | - | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons | - | ~int64_t~ | ~mo_num~ | in | Number of MOs | - | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | - | ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det | + | Variable | Type | In/Out | Description | + |------------------+------------------------------------------------------------+--------+-------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~det_num_alpha~ | ~int64_t~ | in | Number of determinants | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~alpha_num~ | ~int64_t~ | in | Number of electrons | + | ~beta_num~ | ~int64_t~ | in | Number of electrons | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~mo_index_alpha~ | ~int64_t[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons | + | ~mo_num~ | ~int64_t~ | in | Number of MOs | + | ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | + | ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_vgl_alpha_f(context, & @@ -916,20 +919,20 @@ end function qmckl_compute_det_vgl_alpha_f #+end_src #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) - + #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_det_vgl_alpha ( - const qmckl_context context, - const int64_t det_num_alpha, - const int64_t walk_num, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_alpha, - const int64_t mo_num, - const double* mo_vgl, - double* const det_vgl_alpha ); + const qmckl_context context, + const int64_t det_num_alpha, + const int64_t walk_num, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_alpha, + const int64_t mo_num, + const double* mo_vgl, + double* const det_vgl_alpha ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) @@ -937,17 +940,17 @@ end function qmckl_compute_det_vgl_alpha_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_det_vgl_alpha & - (context, & - det_num_alpha, & - walk_num, & - alpha_num, & - beta_num, & - elec_num, & - mo_index_alpha, & - mo_num, & - mo_vgl, & - det_vgl_alpha) & - bind(C) result(info) + (context, & + det_num_alpha, & + walk_num, & + alpha_num, & + beta_num, & + elec_num, & + mo_index_alpha, & + mo_num, & + mo_vgl, & + det_vgl_alpha) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -965,16 +968,16 @@ end function qmckl_compute_det_vgl_alpha_f integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f info = qmckl_compute_det_vgl_alpha_f & - (context, & - det_num_alpha, & - walk_num, & - alpha_num, & - beta_num, & - elec_num, & - mo_index_alpha, & - mo_num, & - mo_vgl, & - det_vgl_alpha) + (context, & + det_num_alpha, & + walk_num, & + alpha_num, & + beta_num, & + elec_num, & + mo_index_alpha, & + mo_num, & + mo_vgl, & + det_vgl_alpha) end function qmckl_compute_det_vgl_alpha #+end_src @@ -987,16 +990,18 @@ end function qmckl_compute_det_vgl_alpha_f :END: #+NAME: qmckl_compute_det_vgl_beta_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~det_num_beta~ | in | Number of determinants | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~int64_t~ | ~alpha_num~ | in | Number of electrons | - | ~int64_t~ | ~beta_num~ | in | Number of electrons | - | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | Number of electrons | - | ~int64_t~ | ~mo_num~ | in | Number of MOs | - | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | - | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det | + | Variable | Type | In/Out | Description | + |-----------------+---------------------------------------------------------+--------+-------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~det_num_beta~ | ~int64_t~ | in | Number of determinants | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~alpha_num~ | ~int64_t~ | in | Number of electrons | + | ~beta_num~ | ~int64_t~ | in | Number of electrons | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~mo_index_beta~ | ~int64_t[det_num_beta][walk_num][beta_num]~ | in | Number of electrons | + | ~mo_num~ | ~int64_t~ | in | Number of MOs | + | ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | + | ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_vgl_beta_f(context, & @@ -1066,16 +1071,16 @@ end function qmckl_compute_det_vgl_beta_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_det_vgl_beta ( - const qmckl_context context, - const int64_t det_num_beta, - const int64_t walk_num, - const int64_t alpha_num, - const int64_t beta_num, - const int64_t elec_num, - const int64_t* mo_index_beta, - const int64_t mo_num, - const double* mo_vgl, - double* const det_vgl_beta ); + const qmckl_context context, + const int64_t det_num_beta, + const int64_t walk_num, + const int64_t alpha_num, + const int64_t beta_num, + const int64_t elec_num, + const int64_t* mo_index_beta, + const int64_t mo_num, + const double* mo_vgl, + double* const det_vgl_beta ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) @@ -1083,17 +1088,17 @@ end function qmckl_compute_det_vgl_beta_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_det_vgl_beta & - (context, & - det_num_beta, & - walk_num, & - alpha_num, & - beta_num, & - elec_num, & - mo_index_beta, & - mo_num, & - mo_vgl, & - det_vgl_beta) & - bind(C) result(info) + (context, & + det_num_beta, & + walk_num, & + alpha_num, & + beta_num, & + elec_num, & + mo_index_beta, & + mo_num, & + mo_vgl, & + det_vgl_beta) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -1111,16 +1116,16 @@ end function qmckl_compute_det_vgl_beta_f integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f info = qmckl_compute_det_vgl_beta_f & - (context, & - det_num_beta, & - walk_num, & - alpha_num, & - beta_num, & - elec_num, & - mo_index_beta, & - mo_num, & - mo_vgl, & - det_vgl_beta) + (context, & + det_num_beta, & + walk_num, & + alpha_num, & + beta_num, & + elec_num, & + mo_index_beta, & + mo_num, & + mo_vgl, & + det_vgl_beta) end function qmckl_compute_det_vgl_beta #+end_src @@ -1190,45 +1195,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_exponent (context, exponent); +rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_coefficient (context, coefficient); +rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); +rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); +rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); @@ -1236,7 +1241,7 @@ assert(qmckl_ao_basis_provided(context)); double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; -rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ @@ -1761,14 +1766,16 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) { :END: #+NAME: qmckl_det_inv_matrix_alpha_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~int64_t~ | ~alpha_num~ | in | Number of electrons | - | ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | - | ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix | - | ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix | - | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix | + | Variable | Type | In/Out | Description | + |------------------------+------------------------------------------------------------+--------+--------------------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~det_num_alpha~ | ~int64_t~ | in | Number of determinants | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~alpha_num~ | ~int64_t~ | in | Number of electrons | + | ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | + | ~det_value_alpha~ | ~double[det_num_alpha][walk_num]~ | out | value of determinant matrix | + | ~det_adj_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix | + | ~det_inv_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_inv_matrix_alpha_f(context, & @@ -1814,14 +1821,23 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, & LDA = alpha_num do idet = 1, det_num_alpha - do iwalk = 1, walk_num - ! Value - matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet) - res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l) - det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA - det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l - det_value_alpha(iwalk, idet) = det_l - end do + do iwalk = 1, walk_num + ! Value + matA(1:alpha_num,1:alpha_num) = & + det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet) + + res = qmckl_adjugate(context, & + alpha_num, matA, LDA, & + det_adj_matrix_alpha(1, 1, iwalk, idet), & + int(size(det_adj_matrix_alpha,1),8), & + det_l) + + det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = & + (1.d0/det_l) * & + det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) + + det_value_alpha(iwalk, idet) = det_l + end do end do deallocate(matA) @@ -1833,14 +1849,14 @@ end function qmckl_compute_det_inv_matrix_alpha_f #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_det_inv_matrix_alpha ( - const qmckl_context context, - const int64_t det_num_alpha, - const int64_t walk_num, - const int64_t alpha_num, - const double* det_vgl_alpha, - double* const det_value_alpha, - double* const det_adj_matrix_alpha, - double* const det_inv_matrix_alpha ); + const qmckl_context context, + const int64_t det_num_alpha, + const int64_t walk_num, + const int64_t alpha_num, + const double* det_vgl_alpha, + double* const det_value_alpha, + double* const det_adj_matrix_alpha, + double* const det_inv_matrix_alpha ); #+end_src #+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) @@ -1848,15 +1864,15 @@ end function qmckl_compute_det_inv_matrix_alpha_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_det_inv_matrix_alpha & - (context, & - det_num_alpha, & - walk_num, & - alpha_num, & - det_vgl_alpha, & - det_value_alpha, & - det_adj_matrix_alpha, & - det_inv_matrix_alpha) & - bind(C) result(info) + (context, & + det_num_alpha, & + walk_num, & + alpha_num, & + det_vgl_alpha, & + det_value_alpha, & + det_adj_matrix_alpha, & + det_inv_matrix_alpha) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -1872,14 +1888,14 @@ end function qmckl_compute_det_inv_matrix_alpha_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f info = qmckl_compute_det_inv_matrix_alpha_f & - (context, & - det_num_alpha, & - walk_num, & - alpha_num, & - det_vgl_alpha, & - det_value_alpha, & - det_adj_matrix_alpha, & - det_inv_matrix_alpha) + (context, & + det_num_alpha, & + walk_num, & + alpha_num, & + det_vgl_alpha, & + det_value_alpha, & + det_adj_matrix_alpha, & + det_inv_matrix_alpha) end function qmckl_compute_det_inv_matrix_alpha #+end_src @@ -1892,14 +1908,16 @@ end function qmckl_compute_det_inv_matrix_alpha_f :END: #+NAME: qmckl_det_inv_matrix_beta_args - | ~qmckl_context~ | ~context~ | in | Global state | - | ~int64_t~ | ~det_num_beta~ | in | Number of determinants | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~int64_t~ | ~beta_num~ | in | Number of electrons | - | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | - | ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix | - | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix | - | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | + | Variable | Type | In/Out | Description | + |-----------------------+---------------------------------------------------------+--------+--------------------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~det_num_beta~ | ~int64_t~ | in | Number of determinants | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~beta_num~ | ~int64_t~ | in | Number of electrons | + | ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | + | ~det_value_beta~ | ~double[det_num_beta][walk_num]~ | out | value of determinant matrix | + | ~det_adj_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix | + | ~det_inv_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_det_inv_matrix_beta_f(context, & @@ -1945,33 +1963,43 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, & LDA = beta_num do idet = 1, det_num_beta - do iwalk = 1, walk_num - ! Value - matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet) - res = qmckl_adjugate(context, beta_num, LDA, matA, det_l) - det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA - det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l - det_value_beta(iwalk, idet) = det_l - end do + do iwalk = 1, walk_num + ! Value + matA(1:beta_num,1:beta_num) = & + det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet) + + res = qmckl_adjugate(context, & + beta_num, matA, LDA, & + det_adj_matrix_beta(1, 1, iwalk, idet), & + int(size(det_adj_matrix_beta,1),8), & + det_l) + + det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = & + (1.d0/det_l) * & + det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) + + det_value_beta(iwalk, idet) = det_l + end do end do + deallocate(matA) end function qmckl_compute_det_inv_matrix_beta_f #+end_src - #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) + #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_det_inv_matrix_beta ( - const qmckl_context context, - const int64_t det_num_beta, - const int64_t walk_num, - const int64_t beta_num, - const double* det_vgl_beta, - double* const det_value_beta, - double* const det_adj_matrix_beta, - double* const det_inv_matrix_beta ); + const qmckl_context context, + const int64_t det_num_beta, + const int64_t walk_num, + const int64_t beta_num, + const double* det_vgl_beta, + double* const det_value_beta, + double* const det_adj_matrix_beta, + double* const det_inv_matrix_beta ); #+end_src #+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) @@ -1979,15 +2007,15 @@ end function qmckl_compute_det_inv_matrix_beta_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_det_inv_matrix_beta & - (context, & - det_num_beta, & - walk_num, & - beta_num, & - det_vgl_beta, & - det_value_beta, & - det_adj_matrix_beta, & - det_inv_matrix_beta) & - bind(C) result(info) + (context, & + det_num_beta, & + walk_num, & + beta_num, & + det_vgl_beta, & + det_value_beta, & + det_adj_matrix_beta, & + det_inv_matrix_beta) & + bind(C) result(info) use, intrinsic :: iso_c_binding implicit none @@ -2003,20 +2031,19 @@ end function qmckl_compute_det_inv_matrix_beta_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f info = qmckl_compute_det_inv_matrix_beta_f & - (context, & - det_num_beta, & - walk_num, & - beta_num, & - det_vgl_beta, & - det_value_beta, & - det_adj_matrix_beta, & - det_inv_matrix_beta) + (context, & + det_num_beta, & + walk_num, & + beta_num, & + det_vgl_beta, & + det_value_beta, & + det_adj_matrix_beta, & + det_inv_matrix_beta) end function qmckl_compute_det_inv_matrix_beta #+end_src - -*** Test +*** Test :noexport: #+begin_src c :tangle (eval c_test) :exports none // Get adjoint of the slater-determinant diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index 3d8d32a..918d176 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -40,19 +40,21 @@ int main() { \] #+NAME: qmckl_distance_sq_args - | qmckl_context | context | in | Global state | - | char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | - | char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | - | int64_t | m | in | Number of points in the first set | - | int64_t | n | in | Number of points in the second set | - | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | - | int64_t | ldc | in | Leading dimension of array ~C~ | + | Variable | Type | In/Out | Description | + |-----------+------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~m~ | ~int64_t~ | in | Number of points in the first set | + | ~n~ | ~int64_t~ | in | Number of points in the second set | + | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | -*** Requirements + Requirements: - ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~m > 0~ @@ -66,8 +68,6 @@ int main() { - ~B~ is allocated with at least $3 \times n \times 8$ bytes - ~C~ is allocated with at least $m \times n \times 8$ bytes -*** C header - #+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -83,10 +83,9 @@ int main() { const double* B, const int64_t ldb, double* const C, - const int64_t ldc ); + const int64_t ldc ); #+end_src -*** Source #+begin_src f90 :tangle (eval f) integer function qmckl_distance_sq_f(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC) & @@ -222,8 +221,6 @@ end function qmckl_distance_sq_f This function is more efficient when ~A~ and ~B~ are transposed. -** C interface :noexport: - #+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -284,7 +281,6 @@ end function qmckl_distance_sq_f *** Test :noexport: #+begin_src f90 :tangle (eval f_test) - integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) use qmckl @@ -441,17 +437,19 @@ end function test_qmckl_distance_sq the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. #+NAME: qmckl_distance_args - | qmckl_context | context | in | Global state | - | char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | - | char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | - | int64_t | m | in | Number of points in the first set | - | int64_t | n | in | Number of points in the second set | - | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | - | int64_t | ldc | in | Leading dimension of array ~C~ | + | Variable | Type | In/Out | Description | + |-----------+------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~m~ | ~int64_t~ | in | Number of points in the first set | + | ~n~ | ~int64_t~ | in | Number of points in the second set | + | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | *** Requirements @@ -484,7 +482,7 @@ end function test_qmckl_distance_sq const double* B, const int64_t ldb, double* const C, - const int64_t ldc ); + const int64_t ldc ); #+end_src *** Source @@ -881,18 +879,20 @@ end function test_qmckl_dist the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. #+NAME: qmckl_distance_rescaled_args - | qmckl_context | context | in | Global state | - | char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | - | char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | - | int64_t | m | in | Number of points in the first set | - | int64_t | n | in | Number of points in the second set | - | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | - | int64_t | ldc | in | Leading dimension of array ~C~ | - | double | rescale_factor_kappa | in | Factor for calculating rescaled distances | + | Variable | Type | In/Out | Description | + |------------------------+------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~m~ | ~int64_t~ | in | Number of points in the first set | + | ~n~ | ~int64_t~ | in | Number of points in the second set | + | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | + | ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances | *** Requirements @@ -926,7 +926,7 @@ end function test_qmckl_dist const int64_t ldb, double* const C, const int64_t ldc, - const double rescale_factor_kappa); + const double rescale_factor_kappa ); #+end_src *** Source @@ -1215,20 +1215,22 @@ end function qmckl_distance_rescaled_f the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. #+NAME: qmckl_distance_rescaled_deriv_e_args - | qmckl_context | context | in | Global state | - | char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | - | char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | - | int64_t | m | in | Number of points in the first set | - | int64_t | n | in | Number of points in the second set | - | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | C[4][n][ldc] | out | Array containing the $4 \times m \times n$ matrix $C$ | - | int64_t | ldc | in | Leading dimension of array ~C~ | - | double | rescale_factor_kappa | in | Factor for calculating rescaled distances derivatives | + | Variable | Type | In/Out | Description | + |------------------------+---------------------+--------+-------------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~m~ | ~int64_t~ | in | Number of points in the first set | + | ~n~ | ~int64_t~ | in | Number of points in the second set | + | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | + | ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives | -*** Requirements + Requirements: - ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~m > 0~ @@ -1241,9 +1243,7 @@ end function qmckl_distance_rescaled_f - ~A~ is allocated with at least $3 \times m \times 8$ bytes - ~B~ is allocated with at least $3 \times n \times 8$ bytes - ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes - -*** C header - + #+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: @@ -1260,10 +1260,9 @@ end function qmckl_distance_rescaled_f const int64_t ldb, double* const C, const int64_t ldc, - const double rescale_factor_kappa); + const double rescale_factor_kappa ); #+end_src -*** Source #+begin_src f90 :tangle (eval f) integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC, rescale_factor_kappa) & @@ -1450,13 +1449,9 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n end function qmckl_distance_rescaled_deriv_e_f #+end_src -*** Performance - This function is more efficient when ~A~ and ~B~ are transposed. - -** C interface :noexport: - - #+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + + #+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,fname=get_value("Name")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none @@ -1476,7 +1471,7 @@ end function qmckl_distance_rescaled_deriv_e_f integer (c_int64_t) , intent(in) , value :: lda real (c_double ) , intent(in) :: B(ldb,*) integer (c_int64_t) , intent(in) , value :: ldb - real (c_double ) , intent(out) :: C(4,ldc,n) + real (c_double ) , intent(out) :: C(ldc,n,4) integer (c_int64_t) , intent(in) , value :: ldc real (c_double ) , intent(in) , value :: rescale_factor_kappa @@ -1508,7 +1503,7 @@ end function qmckl_distance_rescaled_deriv_e_f integer (c_int64_t) , intent(in) , value :: lda real (c_double ) , intent(in) :: B(ldb,*) integer (c_int64_t) , intent(in) , value :: ldb - real (c_double ) , intent(out) :: C(4,ldc,n) + real (c_double ) , intent(out) :: C(ldc,n,4) integer (c_int64_t) , intent(in) , value :: ldc real (c_double ) , intent(in) , value :: rescale_factor_kappa diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index aff2002..0f814ef 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -68,6 +68,7 @@ int main() { The following data stored in the context: + | Variable | Type | Description | |---------------------------+----------------------------+-------------------------------------------| | ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data | | ~num~ | ~int64_t~ | Total number of electrons | @@ -83,6 +84,7 @@ int main() { Computed data: + | Variable | Type | Description | |-------------------------------------+--------------------------------------+----------------------------------------------------------------------| | ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances | | ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | @@ -976,11 +978,13 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context) :END: #+NAME: qmckl_ee_distance_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | walk_num | in | Number of walkers | - | double | coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances | + | Variable | Type | In/Out | Description | + |---------------+----------------------------------------+--------+-----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) & @@ -1215,12 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) :END: #+NAME: qmckl_ee_distance_rescaled_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | - | int64_t | walk_num | in | Number of walkers | - | double | coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron rescaled distances | + | Variable | Type | In/Out | Description | + |----------------------------------------+---------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, & @@ -1459,12 +1465,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context :END: #+NAME: qmckl_ee_distance_rescaled_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | - | int64_t | walk_num | in | Number of walkers | - | double | coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | ee_distance_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives | + | Variable | Type | In/Out | Description | + |---------------------------+-------------------------------------------+--------+-------------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, & @@ -1688,11 +1696,13 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context) :END: #+NAME: qmckl_ee_potential_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | walk_num | in | Number of walkers | - | double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances | - | double | ee_pot[walk_num] | out | Electron-electron potential | + | Variable | Type | In/Out | Description | + |---------------+----------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron rescaled distances | + | ~ee_pot~ | ~double[walk_num]~ | out | Electron-electron potential | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, & @@ -1897,13 +1907,15 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context) :END: #+NAME: qmckl_en_distance_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nuclei | - | int64_t | walk_num | in | Number of walkers | - | double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | nucl_coord[3][elec_num] | in | Nuclear coordinates | - | double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances | + | Variable | Type | In/Out | Description | + |---------------+----------------------------------------+--------+----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) & @@ -2170,15 +2182,17 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) :FRetType: qmckl_exit_code :END: - #+NAME: qmckl_en_distance_rescaled_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nuclei | - | double | rescale_factor_kappa_en | in | The factor for rescaled distances | - | int64_t | walk_num | in | Number of walkers | - | double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | nucl_coord[3][elec_num] | in | Nuclear coordinates | - | double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances | + #+NAME: qmckl_en_distance_rescaled_args + | Variable | Type | In/Out | Description | + |---------------------------+----------------------------------------+--------+-----------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, & @@ -2457,14 +2471,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context :END: #+NAME: qmckl_en_distance_rescaled_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nuclei | - | double | rescale_factor_kappa_en | in | The factor for rescaled distances | - | int64_t | walk_num | in | Number of walkers | - | double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | - | double | nucl_coord[3][elec_num] | in | Nuclear coordinates | - | double | en_distance_rescaled_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives | + | Variable | Type | In/Out | Description | + |--------------------------------+-------------------------------------------+--------+---------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | + | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, & @@ -2726,13 +2742,15 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context) :END: #+NAME: qmckl_en_potential_args - | qmckl_context | context | in | Global state | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nucleii | - | int64_t | walk_num | in | Number of walkers | - | double | charge[nucl_num] | in | charge of nucleus | - | double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances | - | double | en_pot[walk_num] | out | Electron-electron potential | + | Variable | Type | In/Out | Description | + |---------------+----------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~charge~ | ~double[nucl_num]~ | in | charge of nucleus | + | ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances | + | ~en_pot~ | ~double[walk_num]~ | out | Electron-electron potential | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, & diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index bd07a2d..0c43700 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -76,51 +76,53 @@ int main() { The following data stored in the context: - #+NAME: qmckl_jastrow_args - |------------+--------------------------------------------+-----+-------------------------------------------------------------------| - | ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data | - | ~int64_t~ | ~aord_num~ | in | The number of a coeffecients | - | ~int64_t~ | ~bord_num~ | in | The number of b coeffecients | - | ~int64_t~ | ~cord_num~ | in | The number of c coeffecients | - | ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types | - | ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii | - | ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | - | ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients | - | ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | - | ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part | - | ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part | - | ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part | - | ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part | - | ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part | - | ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part | - | ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative | - | ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative | - | ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative | + #+NAME: qmckl_jastrow_args + | Variable | Type | In/Out | Description | + |---------------------------+---------------------------------------+--------+-------------------------------------------------------------------| + | ~uninitialized~ | ~int32_t~ | in | Keeps bit set for uninitialized data | + | ~aord_num~ | ~int64_t~ | in | The number of a coeffecients | + | ~bord_num~ | ~int64_t~ | in | The number of b coeffecients | + | ~cord_num~ | ~int64_t~ | in | The number of c coeffecients | + | ~type_nucl_num~ | ~int64_t~ | in | Number of Nucleii types | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nucleii | + | ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | + | ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients | + | ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | + | ~factor_ee~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron part | + | ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part | + | ~factor_en~ | ~double[walk_num]~ | out | Jastrow factor: electron-nucleus part | + | ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part | + | ~factor_een~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part | + | ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part | + | ~factor_ee_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative | + | ~factor_en_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative | + | ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative | computed data: - |------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| - | ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients | - | ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients | - | ~double~ | ~asymp_jasb[2]~ | Asymptotic component | - | ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component | - | ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | - | ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here | - | ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | - | ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices | - | ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | - | ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | - | ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | - | ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation | - | ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | - | ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation | - | ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | - | ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation | - | ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | - | ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation | + | Variable | Type | In/Out | Description | + |------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------| + | ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | | + | ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | | + | ~asymp_jasb~ | ~double[2]~ | Asymptotic component | | + | ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | | + | ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | | + | ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | | + | ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | | + | ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | | + | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | | + | ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | | + | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | | + | ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | + | ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | | + | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | + | ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | | For H2O we have the following data: @@ -1282,11 +1284,13 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context) :END: #+NAME: qmckl_asymp_jasb_args - | qmckl_context | context | in | Global state | - | int64_t | bord_num | in | Number of electrons | - | double | bord_vector[bord_num + 1] | in | Number of walkers | - | double | rescale_factor_kappa_ee | in | Electron coordinates | - | double | asymp_jasb[2] | out | Electron-electron distances | + | Variable | Type | In/Out | Description | + |---------------------------+----------------------+--------+-----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~bord_num~ | ~int64_t~ | in | Number of electrons | + | ~bord_vector~ | ~double[bord_num+1]~ | in | Number of walkers | + | ~rescale_factor_kappa_ee~ | ~double~ | in | Electron coordinates | + | ~asymp_jasb~ | ~double[2]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) & @@ -1544,15 +1548,17 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context) :END: #+NAME: qmckl_factor_ee_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | up_num | in | Number of alpha electrons | - | int64_t | bord_num | in | Number of coefficients | - | double | bord_vector[bord_num + 1] | in | List of coefficients | - | double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances | - | double | asymp_jasb[2] | in | Electron-electron distances | - | double | factor_ee[walk_num] | out | Electron-electron distances | + | Variable | Type | In/Out | Description | + |------------------------+----------------------------------------+--------+-----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~up_num~ | ~int64_t~ | in | Number of alpha electrons | + | ~bord_num~ | ~int64_t~ | in | Number of coefficients | + | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients | + | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | + | ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances | + | ~factor_ee~ | ~double[walk_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, & @@ -1848,16 +1854,18 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) :END: #+NAME: qmckl_factor_ee_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | up_num | in | Number of alpha electrons | - | int64_t | bord_num | in | Number of coefficients | - | double | bord_vector[bord_num + 1] | in | List of coefficients | - | double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances | - | double | ee_distance_rescaled_deriv_e[walk_num][4][elec_num][elec_num] | in | Electron-electron distances | - | double | asymp_jasb[2] | in | Electron-electron distances | - | double | factor_ee_deriv_e[walk_num][4][elec_num] | out | Electron-electron distances | + | Variable | Type | In/Out | Description | + |--------------------------------+-------------------------------------------+--------+-----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~up_num~ | ~int64_t~ | in | Number of alpha electrons | + | ~bord_num~ | ~int64_t~ | in | Number of coefficients | + | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients | + | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | + | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | + | ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances | + | ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, & @@ -2254,16 +2262,18 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) :END: #+NAME: qmckl_factor_en_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nucleii | - | int64_t | type_nucl_num | in | Number of unique nuclei | - | int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | - | int64_t | aord_num | in | Number of coefficients | - | double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | - | double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | - | double | factor_en[walk_num] | out | Electron-nucleus jastrow | + | Variable | Type | In/Out | Description | + |------------------------+----------------------------------------+--------+----------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii | + | ~aord_num~ | ~int64_t~ | in | Number of coefficients | + | ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients | + | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | + | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & @@ -2549,17 +2559,19 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) :END: #+NAME: qmckl_factor_en_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nucleii | - | int64_t | type_nucl_num | in | Number of unique nuclei | - | int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | - | int64_t | aord_num | in | Number of coefficients | - | double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | - | double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | - | double | en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num] | in | Electron-nucleus distance derivatives | - | double | factor_en_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow | + | Variable | Type | In/Out | Description | + |--------------------------------+-------------------------------------------+--------+---------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii | + | ~aord_num~ | ~int64_t~ | in | Number of coefficients | + | ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients | + | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | + | ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | in | Electron-nucleus distance derivatives | + | ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & @@ -2949,13 +2961,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) :END: #+NAME: qmckl_factor_een_rescaled_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | cord_num | in | Order of polynomials | - | double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | - | double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances | - | double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | out | Electron-electron rescaled distances | + | Variable | Type | In/Out | Description | + |---------------------------+----------------------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | + | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | + | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & @@ -3269,15 +3283,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) :END: #+NAME: qmckl_factor_een_rescaled_e_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | cord_num | in | Order of polynomials | - | double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | - | double | coord_new[walk_num][3][elec_num] | in | Electron coordinates | - | double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances | - | double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-electron distances | - | double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | out | Electron-electron rescaled distances | + | Variable | Type | In/Out | Description | + |---------------------------+-------------------------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | + | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | + | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-electron distances | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & @@ -3626,14 +3642,16 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) :END: #+NAME: qmckl_factor_een_rescaled_n_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of atoms | - | int64_t | cord_num | in | Order of polynomials | - | double | rescale_factor_kappa_en | in | Factor to rescale ee distances | - | double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances | - | double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances | + | Variable | Type | In/Out | Description | + |---------------------------+----------------------------------------------------+--------+-------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of atoms | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances | + | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | + | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & @@ -3930,17 +3948,19 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) :END: #+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of atoms | - | int64_t | cord_num | in | Order of polynomials | - | double | rescale_factor_kappa_en | in | Factor to rescale ee distances | - | double | coord_new[walk_num][3][elec_num] | in | Electron coordinates | - | double | coord[3][nucl_num] | in | Nuclear coordinates | - | double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances | - | double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus distances | - | double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances | + | Variable | Type | In/Out | Description | + |---------------------------+-------------------------------------------------------+--------+-------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of atoms | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances | + | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | + | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | + | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus distances | + | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, & @@ -4409,9 +4429,11 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) :END: #+NAME: qmckl_factor_dim_cord_vect_args - | qmckl_context | context | in | Global state | - | int64_t | cord_num | in | Order of polynomials | - | int64_t | dim_cord_vect | out | dimension of cord_vect_full table | + | Variable | Type | In/Out | Description | + |-----------------+-----------------+--------+-----------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) & @@ -4496,14 +4518,16 @@ end function qmckl_compute_dim_cord_vect_f :END: #+NAME: qmckl_factor_cord_vect_full_args - | qmckl_context | context | in | Global state | - | int64_t | nucl_num | in | Number of atoms | - | int64_t | dim_cord_vect | in | dimension of cord full table | - | int64_t | type_nucl_num | in | dimension of cord full table | - | int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table | - | double | cord_vector[dim_cord_vect][type_nucl_num] | in | dimension of cord full table | - | double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients | - + | Variable | Type | In/Out | Description | + |--------------------+----------------------------------------+--------+------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~nucl_num~ | ~int64_t~ | in | Number of atoms | + | ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table | + | ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table | + | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table | + | ~cord_vector~ | ~double[dim_cord_vect][type_nucl_num]~ | in | dimension of cord full table | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients | + #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & type_nucl_vector, cord_vector, cord_vect_full) & @@ -4599,10 +4623,12 @@ end function qmckl_compute_cord_vect_full_f :END: #+NAME: qmckl_factor_lkpm_combined_index_args - | qmckl_context | context | in | Global state | - | int64_t | cord_num | in | Order of polynomials | - | int64_t | dim_cord_vect | in | dimension of cord full table | - | int64_t | lpkm_combined_index[4][dim_cord_vect] | out | Full list of combined indices | + | Variable | Type | In/Out | Description | + |-----------------------+-----------------------------+--------+-------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~cord_num~ | ~int64_t~ | in | Order of polynomials | + | ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table | + | ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & @@ -4887,18 +4913,20 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) :END: #+NAME: qmckl_factor_een_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nucleii | - | int64_t | cord_num | in | order of polynomials | - | int64_t | dim_cord_vect | in | dimension of full coefficient vector | - | double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector | - | int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices | - | double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled | - | double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | - | double | factor_een[walk_num] | out | Electron-nucleus jastrow | - + | Variable | Type | In/Out | Description | + |-----------------------+----------------------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~cord_num~ | ~int64_t~ | in | order of polynomials | + | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | + | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | + | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | + | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | + #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & cord_vect_full, lkpm_combined_index, & @@ -5218,19 +5246,21 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) :END: #+NAME: qmckl_factor_een_deriv_e_args - | qmckl_context | context | in | Global state | - | int64_t | walk_num | in | Number of walkers | - | int64_t | elec_num | in | Number of electrons | - | int64_t | nucl_num | in | Number of nucleii | - | int64_t | cord_num | in | order of polynomials | - | int64_t | dim_cord_vect | in | dimension of full coefficient vector | - | double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector | - | int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices | - | double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled | - | double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | - | double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | in | Electron-nucleus rescaled | - | double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | - | double | factor_een_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow | + | Variable | Type | In/Out | Description | + |--------------------------+-------------------------------------------------------+--------+--------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~walk_num~ | ~int64_t~ | in | Number of walkers | + | ~elec_num~ | ~int64_t~ | in | Number of electrons | + | ~nucl_num~ | ~int64_t~ | in | Number of nucleii | + | ~cord_num~ | ~int64_t~ | in | order of polynomials | + | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector | + | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector | + | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices | + | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | + | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | + | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled | + | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor | + | ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index a386d01..c3c2605 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -625,45 +625,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_exponent (context, exponent); +rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_coefficient (context, coefficient); +rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); +rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); +rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); @@ -671,7 +671,8 @@ assert(qmckl_ao_basis_provided(context)); double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; -rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), + (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ diff --git a/org/qmckl_memory.org b/org/qmckl_memory.org index 5b1a50f..b24de98 100644 --- a/org/qmckl_memory.org +++ b/org/qmckl_memory.org @@ -194,7 +194,7 @@ b[2] = 3; assert(b[2] == 3); case some important information has been stored related to memory allocation and needs to be updated. - #+begin_src c :tangle (eval h_func) + #+begin_src c :tangle (eval h_private_func) qmckl_exit_code qmckl_free(qmckl_context context, void * const ptr); #+end_src diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 60f39f4..219d0b2 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -226,7 +226,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context, assert (ctx->mo_basis.coefficient != NULL); memcpy(coefficient, ctx->mo_basis.coefficient, - ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t)); + ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double)); return QMCKL_SUCCESS; } @@ -529,7 +529,7 @@ integer function qmckl_compute_mo_basis_vgl_f(context, & double precision , intent(in) :: ao_vgl(ao_num,elec_num,5) double precision , intent(in) :: coef_normalized(ao_num,mo_num) double precision , intent(out) :: mo_vgl(mo_num,elec_num,5) - logical*8 :: TransA, TransB + character :: TransA, TransB double precision,dimension(:,:),allocatable :: mo_vgl_big double precision,dimension(:,:),allocatable :: ao_vgl_big !double precision,dimension(:,:),allocatable :: coef_trans @@ -546,8 +546,8 @@ integer function qmckl_compute_mo_basis_vgl_f(context, & !allocate(coef_all(mo_num*ao_num)) !allocate(coef_trans(mo_num,ao_num)) - TransA = .True. - TransB = .False. + TransA = 'T' + TransB = 'N' alpha = 1.0d0 beta = 0.0d0 @@ -761,45 +761,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); +rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); +rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); +rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); +rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); +rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); +rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_exponent (context, exponent); +rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_coefficient (context, coefficient); +rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); assert(!qmckl_ao_basis_provided(context)); -rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); +rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); -rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); +rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num); assert(rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); @@ -807,7 +807,8 @@ assert(qmckl_ao_basis_provided(context)); double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; -rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), + (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 16741de..791219d 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -972,58919 +972,58919 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] = #define chbrclf_mo_num ((int64_t) 224) double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] = { - -1.3236980096121501e-06, - -3.6979474798877199e-06, - 8.6326599583770103e-07, - 1.0912817845339601e-06, - -4.0382024480631397e-06, - -7.5874017661307004e-07, - -6.1363825188923402e-07, - -3.5976308919629800e-07, - 1.1731752387504200e-06, - 3.5296188716483099e-07, - 4.4585306361614699e-07, - -3.6522906446129199e-06, - -1.9922562673576002e-06, - -3.6321228290762800e-06, - 1.6161586516604499e-06, - 1.2036503594662900e-06, - 1.2354679127464001e-06, - -1.5483112349564899e-07, - 3.4118343662310197e-08, - -2.3639282820221901e-08, - 6.7188480690063594e-08, - 6.6140941870725300e-08, - 8.7872617094143195e-08, - 1.0911188557195599e-06, - 5.6682534218616200e-07, - 4.5089686246320102e-07, - 5.7206154242425396e-07, - 6.6265657844923997e-07, - -1.6628100157753200e-06, - -1.5367881143492300e-07, - 1.6350792235073299e-06, - 4.3538056642364899e-07, - 1.6932008227792900e-06, - 2.6862025016458400e-06, - -1.5395357682910600e-06, - -6.3932217564539703e-08, - -3.8386915762337303e-08, - 4.4424438643606201e-08, - 4.1685439982385798e-08, - -2.8617321344923801e-08, - 4.4106446356281302e-08, - 8.2879739825726394e-08, - -6.3009911518876794e-08, - -7.2969096285866196e-08, - 1.4099190922385100e-08, - -1.1129623093793200e-07, - -8.6083745283678395e-07, - -4.2604827265270200e-07, - 2.2939388547732901e-07, - -6.0256050736487602e-07, - -7.9374519382666003e-08, - 7.1398792446204799e-07, - 1.0771423678250599e-06, - -9.7187986424626999e-08, - -4.8596149169234996e-07, - -1.8838666407765301e-08, - 2.0392720174027800e-06, - 6.8861871162792004e-06, - -7.9158832411584898e-07, - 3.7189709353671898e-08, - 4.7329747802114603e-09, - -5.0495748116724697e-08, - -4.4771671545207603e-07, - -6.0404223224809304e-07, - -5.0663536899645805e-07, - -1.1379969655130600e-06, - -2.4031029594839101e-06, - -1.6417326525753799e-06, - -1.5435422261919899e-09, - 1.1592797509271900e-07, - 1.3799237422349199e-07, - -1.9435284703471500e-08, - 9.1895820687017200e-08, - 2.0904260448921900e-08, - 4.6599715797641599e-07, - 3.5947840748667700e-07, - 3.3295577969027401e-07, - -4.7759838896893398e-07, - 2.1447145038750501e-07, - 1.1450832088549700e-08, - -7.1414979923044504e-07, - -1.2929525644759301e-06, - 6.1702941634825099e-07, - 1.5423093578815301e-06, - 3.0884419985382501e-06, - -9.4077483637753798e-07, - -1.1027995660583000e-06, - -7.9824958780427295e-07, - 9.1272710164263597e-07, - 1.1536706875369900e-06, - 6.7371391090813702e-07, - -1.0510852453018700e-06, - -1.5370063044558200e-06, - -7.7870325969889305e-07, - -7.9233608565802099e-07, - -1.3488409863397800e-06, - -9.0845067809708796e-07, - 1.0630779143281200e-09, - -3.8903879784619801e-07, - -3.3552369922115400e-07, - -1.3261671207387099e-08, - -3.7013277525693601e-07, - 1.4315382349455000e-08, - -2.7535548543039298e-08, - 3.2362129406026800e-07, - 2.5834524667793202e-07, - 3.7086880843553503e-08, - 3.9363172864091101e-07, - -9.6395744860188699e-09, - 3.2736114513992398e-07, - 5.7334469031997304e-07, - -1.6865335790490199e-07, - 7.5583592478394202e-07, - -2.1323916095232199e-07, - -1.0833651245319801e-06, - 2.1170255392793300e-07, - -1.5373457331555901e-07, - -1.9192232470516401e-07, - -7.6402737273908404e-08, - -4.7186688872214301e-07, - -2.0776289309452799e-07, - 2.9196690042937198e-07, - -2.1299330594736300e-07, - -2.3799362511930001e-07, - 3.0191584077620902e-07, - -8.3572367284881794e-08, - 9.2297162515413104e-08, - 2.3535191750960601e-07, - -1.6423839241741499e-07, - 3.6295033475343798e-07, - 2.7655193004464402e-07, - -3.6696236930435298e-07, - 2.0921013152043100e-07, - 4.0025318798656301e-07, - -3.3155864923957100e-07, - -5.8315798299383501e-07, - -4.7583345211946600e-08, - -4.5428470559796999e-07, - 2.6767146429638200e-08, - -5.6889542429211700e-08, - 1.2947018378774400e-06, - -1.5920734922748300e-06, - -1.7473664804669201e-06, - -1.8055217944604401e-06, - -1.4960620939810901e-06, - -2.0817418010608401e-06, - -2.2710069941036702e-06, - 1.5126172733043099e-06, - 1.6699541134564999e-06, - 1.7551437486732000e-06, - 1.2550650990748201e-06, - 1.8727213523474100e-06, - 2.0794223716254901e-06, - -5.0850384686999300e-07, - -2.3332176915281399e-07, - -2.2367794143182401e-07, - -1.5538518669477200e-07, - -3.6451266680464301e-08, - -8.1769552651071597e-08, - 6.6007879526352906e-08, - -4.4040069126885802e-08, - 8.9194951192829002e-08, - 6.0952669365840697e-07, - 5.5493076499586998e-08, - 3.3660196678901502e-07, - -3.0634544808703300e-07, - -1.6255160189075599e-07, - -3.0297110117908102e-07, - -4.4767247367939100e-07, - -1.4755212585618601e-07, - -3.7477692395876298e-07, - 1.9169470471525700e-07, - 3.1008939613008401e-07, - 2.5550084514640898e-07, - -8.9289566469497698e-08, - 1.1380049077427500e-07, - 2.5560349227833500e-08, - 4.2041218479972400e-08, - 6.1712886550768101e-08, - 7.7838423997924996e-08, - -4.5879285445959000e-08, - -7.7239443491526403e-08, - -5.2166918764048699e-08, - 3.8495969132388202e-08, - -1.9414811375312501e-07, - 3.9711071810707903e-08, - -3.7999097821058301e-08, - 1.4061676073253799e-07, - 3.9200070584652103e-09, - 1.1978596472251200e-07, - -7.9893889121925200e-08, - 9.2047731243419106e-08, - 6.7634189679785901e-08, - -4.0262775498329599e-08, - 1.0000002959528500e+00, - 2.1667100005357401e-06, - 6.3341762267125099e-06, - 1.0499231630531999e-05, - -4.9970826320342096e-06, - -1.6731114496023298e-05, - 4.1480319253346801e-06, - 3.6754729040143599e-06, - 1.3530381885157900e-06, - 9.6300782449712294e-07, - -2.5970141609799299e-06, - -7.5740313185931701e-07, - -4.8303035458199196e-07, - -2.3692231784712300e-06, - -3.6737263360954101e-07, - -8.8381068397753104e-08, - 2.0334982467121098e-06, - 4.8691117485255405e-07, - 2.8675770983999602e-07, - -4.8713593737223399e-06, - -7.4468628836020803e-07, - -1.1511589230938600e-06, - 6.9537869433293503e-07, - 1.7062572267669600e-07, - 9.6550609516507496e-08, - 4.9345897389442905e-07, - 3.2089022212267199e-07, - 2.3248498949233400e-07, - -2.2029927240726200e-07, - 7.3468792309105306e-08, - -2.7314616562142799e-07, - -3.7534205538891202e-07, - -2.8067571662945800e-07, - -2.2275900928961099e-07, - 1.3594614440941400e-07, - -6.6841468263338903e-08, - 2.3914042159526400e-07, - -5.4250475469396296e-07, - -8.6151129009719299e-08, - 5.1858804335707802e-08, - 3.7011740172766602e-07, - 5.2010512208646401e-08, - 1.7269538334860799e-07, - -1.8398543295933400e-06, - -7.7623734336458703e-07, - -7.9844149134213101e-07, - 9.4311233089417696e-07, - -2.4877369781292398e-07, - 8.9649223986578903e-07, - 8.5045103301089899e-08, - 1.1940332372216600e-07, - 5.6517773214487000e-08, - -1.8711246521539200e-08, - 6.9123072063141501e-08, - -9.5314587752390794e-08, - -6.9976309130948197e-08, - -3.8426340784251201e-08, - -2.5674332423707601e-08, - -1.3572999409325100e-08, - -3.5377408606261302e-07, - -4.0726445708660603e-07, - -1.8419489348648900e-07, - 2.4573752545551902e-07, - -9.4417915378064105e-08, - 2.2869989572368901e-07, - 2.6702229938692300e-07, - 1.2668902241051399e-07, - 4.8965069037013501e-08, - 4.2937327448005497e-08, - -7.7017697456105197e-06, - -2.8208107272230901e-05, - -1.3549770588162101e-05, - 2.2225658379036300e-04, - 5.7115130564619301e-05, - -1.3055461649268300e-05, - 1.4591313149205800e-05, - 5.6199926452018504e-06, - 2.3529437436854000e-05, - -2.8410915902767299e-05, - -2.7946030966265800e-06, - -4.2638251717987899e-05, - 1.5625230397740502e-05, - 6.9612034594693399e-05, - -7.0449348704147901e-06, - -3.5187436032041499e-06, - -2.3625542765244699e-07, - -7.2025411588834000e-07, - 1.3744420109391900e-06, - 3.8865402497133399e-07, - -6.0970139280165001e-07, - -4.6867561726139502e-07, - 1.3376956490231599e-06, - 1.2141004592997299e-05, - -4.7269205507210402e-05, - -1.7305518897503298e-05, - 8.7345594555704608e-06, - 3.0530414675749699e-05, - -2.0873959224353700e-05, - -6.1329888921864501e-06, - -4.8030286028121799e-06, - 2.2905111406131101e-05, - -6.8978102032903505e-07, - 3.0970195663020500e-06, - 6.8221296575573000e-06, - -3.3587624859658802e-07, - -5.3475524612542900e-06, - -2.6062621947003101e-06, - 3.0661436878295501e-06, - 3.5739996753984801e-06, - -2.6137872391013901e-06, - 2.0479103722229101e-06, - -4.9220208550359801e-07, - 2.5999701005595199e-06, - 2.3146125049724399e-06, - -4.4631888479340000e-07, - -2.5043420590392199e-05, - -1.2904861742381301e-05, - 1.2881002161589000e-05, - 1.7802161553026399e-05, - -1.2275856333074200e-05, - 1.3221547901758700e-05, - -4.0507073464130101e-06, - 7.3054426698710303e-06, - 1.2650018916691900e-05, - 1.4130665896584599e-05, - -4.6178213699832600e-05, - -1.6442671258358200e-04, - -6.0594907945631096e-06, - -6.1931497217176498e-07, - 3.3777617553246603e-07, - 3.2945770989605698e-07, - 1.3729983404712601e-05, - -1.2844554655022801e-05, - 9.6192882448121899e-06, - -9.0223395464077202e-06, - 3.0729169474536302e-06, - 3.7913076825734401e-05, - 7.7288311579898298e-07, - 2.4292385194607201e-07, - -8.3295738522935599e-07, - 6.0928233836813505e-07, - 1.0818352526660601e-06, - -1.3852824419107900e-06, - -1.3824390429437301e-06, - 4.8144265923104995e-07, - -3.6847640777944198e-06, - -3.3254751793343299e-06, - 5.0859391359565798e-06, - 4.7066840892403002e-06, - 3.8575405351503103e-06, - 1.0412768918700700e-05, - -3.4319210506552698e-06, - -1.6363697613886501e-05, - -1.4249644823554500e-05, - 2.6522888607034300e-07, - 1.6367718485867000e-06, - -3.3176868286227803e-08, - -6.9675049796123696e-07, - -3.1540802658176700e-06, - 1.2125795934703299e-06, - 2.1299731359445099e-05, - -7.9994509172823804e-06, - -1.7442269530825102e-05, - 3.4426726169528598e-06, - 1.4502622925015601e-06, - 7.4616802559658405e-07, - 3.6284493941222201e-08, - 2.3859438555587098e-07, 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6.0039275158087898e-03, + 3.1914848595391399e-02, + 8.7735640797832106e-03, + 9.5336886556143807e-03, +}; #+end_src ** Electron coordinates diff --git a/org/qmckl_trexio.org b/org/qmckl_trexio.org index 4db1837..702234c 100644 --- a/org/qmckl_trexio.org +++ b/org/qmckl_trexio.org @@ -2,7 +2,7 @@ #+SETUPFILE: ../tools/theme.setup #+INCLUDE: ../tools/lib.org -The [[https://github.com/trex-coe/trexio][TREXIO library]] enables easy and efficient input/output of wave +The [[https://trex-coe.github.io/trexio/trex.html][TREXIO library]] enables easy and efficient input/output of wave function parameters. In this section we provide high-level functions to prepare the context by reading the required data from a TREXIO file. @@ -200,7 +200,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file) assert (nucl_charge != NULL); - rcio = trexio_read_nucleus_charge_64(file, nucl_charge); + rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num); if (rcio != TREXIO_SUCCESS) { return qmckl_failwith( context, QMCKL_FAILURE, @@ -208,6 +208,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file) trexio_string_of_error(rcio)); } + //rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num); rc = qmckl_set_nucleus_charge(context, nucl_charge); qmckl_free(context, nucl_charge); @@ -240,7 +241,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file) assert (nucl_coord != NULL); - rcio = trexio_read_nucleus_coord_64(file, nucl_coord); + rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num); if (rcio != TREXIO_SUCCESS) { return qmckl_failwith( context, QMCKL_FAILURE, @@ -248,6 +249,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file) trexio_string_of_error(rcio)); } + //rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord, 3*nucleus_num); rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord); qmckl_free(context, nucl_coord); @@ -322,7 +324,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) int64_t shell_num = 0L; - rcio = trexio_read_basis_num_64(file, &shell_num); + rcio = trexio_read_basis_shell_num_64(file, &shell_num); if (rcio != TREXIO_SUCCESS) { return qmckl_failwith( context, QMCKL_FAILURE, @@ -385,8 +387,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = nucleus_num * sizeof(int64_t); + /* Allocate array for data */ + mem_info.size = nucleus_num * sizeof(int64_t); int64_t* nucleus_index = (int64_t*) qmckl_malloc(context, mem_info); if (nucleus_index == NULL) { @@ -398,15 +401,57 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (nucleus_index != NULL); - rcio = trexio_read_basis_nucleus_index_64(file, nucleus_index); + /* Allocate temporary array */ + mem_info.size = shell_num * sizeof(int64_t); + int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (tmp_array == NULL) { + qmckl_free(context, nucleus_index); + nucleus_index = NULL; + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_trexio_read_basis_nucleus_index_X", + NULL); + } + + assert (tmp_array != NULL); + + /* Read in the temporary array */ + rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, tmp_array); + tmp_array = NULL; + qmckl_free(context, nucleus_index); + nucleus_index = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_nucleus_index", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index); + /* Reformat data */ + rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, nucleus_num); + + for (int i=shell_num-1 ; i>=0 ; --i) { + const int k = tmp_array[i]; + if (k < 0 || k >= nucleus_num) { + qmckl_free(context, tmp_array); + tmp_array = NULL; + qmckl_free(context, nucleus_index); + nucleus_index = NULL; + return qmckl_failwith( context, + QMCKL_FAILURE, + "trexio_read_basis_nucleus_index", + "Irrelevant data in TREXIO file"); + } + nucleus_index[k] = i; + } + + qmckl_free(context, tmp_array); + tmp_array = NULL; + + /* Store data */ + rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num); qmckl_free(context, nucleus_index); nucleus_index = NULL; @@ -421,8 +466,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = nucleus_num * sizeof(int64_t); + /* Allocate array for data */ + mem_info.size = nucleus_num * sizeof(int64_t); int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info); if (nucleus_shell_num == NULL) { @@ -434,15 +480,60 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (nucleus_shell_num != NULL); - rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num); + /* Allocate temporary array */ + mem_info.size = shell_num * sizeof(int64_t); + int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (tmp_array == NULL) { + qmckl_free(context, nucleus_shell_num); + nucleus_shell_num = NULL; + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_trexio_read_basis_nucleus_shell_num_X", + NULL); + } + + assert (tmp_array != NULL); + + + /* Read in the temporary array */ + rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, tmp_array); + tmp_array = NULL; + qmckl_free(context, nucleus_shell_num); + nucleus_shell_num = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_nucleus_shell_num", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num); + /* Reformat data */ + for (int i=0 ; i= nucleus_num) { + qmckl_free(context, tmp_array); + tmp_array = NULL; + qmckl_free(context, nucleus_shell_num); + nucleus_shell_num = NULL; + return qmckl_failwith( context, + QMCKL_FAILURE, + "trexio_read_basis_nucleus_shell_num", + "Irrelevant data in TREXIO file"); + } + nucleus_shell_num[k] += 1; + } + + qmckl_free(context, tmp_array); + tmp_array = NULL; + + /* Store data */ + rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num); qmckl_free(context, nucleus_shell_num); nucleus_shell_num = NULL; @@ -457,6 +548,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = shell_num * sizeof(int32_t); int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info); @@ -470,15 +563,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (shell_ang_mom != NULL); - rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom); + /* Read data */ + rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, shell_ang_mom); + shell_ang_mom = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_shell_ang_mom", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom); + /* Store data */ + rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num); qmckl_free(context, shell_ang_mom); shell_ang_mom = NULL; @@ -493,6 +590,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = shell_num * sizeof(int64_t); int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info); @@ -506,15 +605,58 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (shell_prim_num != NULL); - rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num); + /* Allocate temporary array */ + mem_info.size = prim_num * sizeof(int64_t); + + int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (tmp_array == NULL) { + qmckl_free(context, shell_prim_num); + shell_prim_num = NULL; + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_trexio_read_basis_shell_prim_num_X", + NULL); + } + + assert (tmp_array != NULL); + + /* Read data */ + rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, shell_prim_num); + shell_prim_num = NULL; + qmckl_free(context, tmp_array); + tmp_array = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_shell_prim_num", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num); + /* Reformat data */ + for (int i=0 ; i= shell_num) { + qmckl_free(context, tmp_array); + qmckl_free(context, shell_prim_num); + return qmckl_failwith( context, + QMCKL_FAILURE, + "trexio_read_basis_shell_prim_num", + "Irrelevant data in TREXIO file"); + } + shell_prim_num[k] += 1; + } + + qmckl_free(context, tmp_array); + tmp_array = NULL; + + /* Store data */ + rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num); qmckl_free(context, shell_prim_num); shell_prim_num = NULL; @@ -529,6 +671,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = shell_num * sizeof(int64_t); int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info); @@ -542,15 +686,54 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (shell_prim_index != NULL); - rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index); + /* Allocate temporary array */ + mem_info.size = prim_num * sizeof(int64_t); + + int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info); + + if (tmp_array == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_trexio_read_basis_shell_prim_index_X", + NULL); + } + + assert (tmp_array != NULL); + + /* Read data */ + rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, shell_prim_index); + shell_prim_index = NULL; + qmckl_free(context, tmp_array); + tmp_array = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_shell_prim_index", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index); + /* Reformat data */ + for (int i=prim_num-1 ; i>=0 ; --i) { + const int k = tmp_array[i]; + if (k < 0 || k >= shell_num) { + qmckl_free(context, tmp_array); + tmp_array = NULL; + qmckl_free(context, shell_prim_index); + shell_prim_index = NULL; + return qmckl_failwith( context, + QMCKL_FAILURE, + "trexio_read_basis_shell_prim_index", + "Irrelevant data in TREXIO file"); + } + shell_prim_index[k] = i; + } + + qmckl_free(context, tmp_array); + tmp_array = NULL; + + /* Store data */ + rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num); qmckl_free(context, shell_prim_index); shell_prim_index = NULL; @@ -565,6 +748,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = shell_num * sizeof(double); double* shell_factor = (double*) qmckl_malloc(context, mem_info); @@ -578,15 +763,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (shell_factor != NULL); - rcio = trexio_read_basis_shell_factor_64(file, shell_factor); + /* Read data */ + rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, shell_factor); + shell_factor = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_shell_factor", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_shell_factor(context, shell_factor); + /* Store data */ + rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num); qmckl_free(context, shell_factor); shell_factor = NULL; @@ -601,6 +790,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = prim_num * sizeof(double); double* exponent = (double*) qmckl_malloc(context, mem_info); @@ -614,15 +805,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (exponent != NULL); - rcio = trexio_read_basis_exponent_64(file, exponent); + /* Read data */ + rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, exponent); + exponent = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_exponent", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_exponent(context, exponent); + /* Store data */ + rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num); qmckl_free(context, exponent); exponent = NULL; @@ -637,6 +832,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = prim_num * sizeof(double); double* coefficient = (double*) qmckl_malloc(context, mem_info); @@ -650,15 +847,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (coefficient != NULL); - rcio = trexio_read_basis_coefficient_64(file, coefficient); + /* Read data */ + rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, coefficient); + coefficient = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_coefficient", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_coefficient(context, coefficient); + /* Store data */ + rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num); qmckl_free(context, coefficient); coefficient = NULL; @@ -673,6 +874,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = prim_num * sizeof(double); double* prim_factor = (double*) qmckl_malloc(context, mem_info); @@ -686,15 +889,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (prim_factor != NULL); - rcio = trexio_read_basis_prim_factor_64(file, prim_factor); + /* Read data */ + rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, prim_factor); + prim_factor = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_basis_prim_factor", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_prim_factor(context, prim_factor); + /* Read data */ + rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num); qmckl_free(context, prim_factor); prim_factor = NULL; @@ -708,6 +915,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) #+begin_src c :tangle (eval c) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + + /* Allocate array for data */ mem_info.size = ao_num * sizeof(double); double* ao_normalization = (double*) qmckl_malloc(context, mem_info); @@ -721,15 +930,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file) assert (ao_normalization != NULL); - rcio = trexio_read_ao_normalization_64(file, ao_normalization); + /* Read data */ + rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num); if (rcio != TREXIO_SUCCESS) { + qmckl_free(context, ao_normalization); + ao_normalization = NULL; return qmckl_failwith( context, QMCKL_FAILURE, "trexio_read_ao_normalization", trexio_string_of_error(rcio)); } - rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization); + /* Store data */ + rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num); qmckl_free(context, ao_normalization); ao_normalization = NULL; @@ -1115,7 +1328,9 @@ double * mo_coef = (double*) malloc (ao_num * mo_num * sizeof(double)); rc 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+rank_basis_shell_index 1 +dims_basis_shell_index 0 50 rank_basis_exponent 1 dims_basis_exponent 0 50 rank_basis_coefficient 1 dims_basis_coefficient 0 50 rank_basis_prim_factor 1 dims_basis_prim_factor 0 50 -basis_num_isSet 1 -basis_num 12 basis_prim_num_isSet 1 basis_prim_num 50 +basis_shell_num_isSet 1 +basis_shell_num 12 len_basis_type 9 basis_type Gaussian basis_nucleus_index 0 -6 -basis_nucleus_shell_num -6 -6 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 basis_shell_ang_mom 0 0 @@ -42,19 +45,6 @@ basis_shell_ang_mom 1 1 2 -basis_shell_prim_num -9 -9 -1 -4 -1 -1 -9 -9 -1 -4 -1 -1 basis_shell_factor 9.9999971897081508e-01 9.9999963111699008e-01 @@ -68,19 +58,57 @@ basis_shell_factor 1.0000002163655846e+00 1.0000000000000000e+00 1.0000000000000002e+00 -basis_shell_prim_index +basis_shell_index 0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +2 +3 +3 +3 +3 +4 +5 +6 +6 +6 +6 +6 +6 +6 +6 +6 +7 +7 +7 +7 +7 +7 +7 +7 +7 +8 9 -18 -19 -23 -24 -25 -34 -43 -44 -48 -49 +9 +9 +9 +10 +11 basis_exponent 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-dims_basis_nucleus_index 0 5 -rank_basis_nucleus_shell_num 1 -dims_basis_nucleus_shell_num 0 5 +dims_basis_nucleus_index 0 72 rank_basis_shell_ang_mom 1 dims_basis_shell_ang_mom 0 72 -rank_basis_shell_prim_num 1 -dims_basis_shell_prim_num 0 72 rank_basis_shell_factor 1 dims_basis_shell_factor 0 72 -rank_basis_shell_prim_index 1 -dims_basis_shell_prim_index 0 72 +rank_basis_shell_index 1 +dims_basis_shell_index 0 297 rank_basis_exponent 1 dims_basis_exponent 0 297 rank_basis_coefficient 1 dims_basis_coefficient 0 297 rank_basis_prim_factor 1 dims_basis_prim_factor 0 297 -basis_num_isSet 1 -basis_num 72 basis_prim_num_isSet 1 basis_prim_num 297 +basis_shell_num_isSet 1 +basis_shell_num 72 len_basis_type 9 basis_type Gaussian basis_nucleus_index 0 -14 -23 -37 -53 -basis_nucleus_shell_num -14 -9 -14 -16 -19 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +3 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 +4 basis_shell_ang_mom 0 0 @@ -108,79 +165,6 @@ basis_shell_ang_mom 2 3 3 -basis_shell_prim_num -10 -10 -1 -1 -1 -5 -1 -1 -1 -1 -1 -1 -1 -1 -5 -1 -1 -1 -1 -1 -1 -1 -1 -10 -10 -1 -1 -1 -5 -1 -1 -1 -1 -1 -1 -1 -1 -15 -15 -15 -1 -1 -1 -9 -9 -1 -1 -1 -1 -1 -1 -1 -1 -20 -20 -20 -20 -1 -1 -1 -13 -13 -13 -1 -1 -1 -8 -1 -1 -1 -1 -1 basis_shell_factor 9.9999973955019195e-01 9.9999948164842034e-01 @@ -254,13 +238,83 @@ basis_shell_factor 1.0000000000000002e+00 1.0000000000000002e+00 1.0000000000000002e+00 -basis_shell_prim_index +basis_shell_index 0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +2 +3 +4 +5 +5 +5 +5 +5 +6 +7 +8 +9 10 +11 +12 +13 +14 +14 +14 +14 +14 +15 +16 +17 +18 +19 20 21 22 23 +23 +23 +23 +23 +23 +23 +23 +23 +23 +24 +24 +24 +24 +24 +24 +24 +24 +24 +24 +25 +26 +27 +28 +28 +28 +28 28 29 30 @@ -270,63 +324,218 @@ basis_shell_prim_index 34 35 36 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +37 +38 +38 +38 +38 +38 +38 +38 +38 +38 +38 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a/share/qmckl/test_data/chbrclf/nucleus.txt b/share/qmckl/test_data/chbrclf/nucleus.txt index 42fcd7a..69c319d 100644 --- a/share/qmckl/test_data/chbrclf/nucleus.txt +++ b/share/qmckl/test_data/chbrclf/nucleus.txt @@ -7,6 +7,8 @@ rank_nucleus_label 1 dims_nucleus_label 0 5 nucleus_num_isSet 1 nucleus_num 5 +nucleus_repulsion_isSet 1 +nucleus_repulsion 3.1823098794361579e+02 len_nucleus_point_group 0 nucleus_point_group nucleus_charge diff --git a/tools/build_makefile.py b/tools/build_makefile.py index a150170..653497e 100755 --- a/tools/build_makefile.py +++ b/tools/build_makefile.py @@ -236,15 +236,15 @@ def main(): output+= ["", "## Test files", "", + "$(header_tests): $(TANGLED_FILES)", "$(test_qmckl_fo): $(test_qmckl_f)"] output += ["", "check_PROGRAMS = $(TESTS)" ] for f in sorted(TESTS.keys()): prefix = "tests_" + f.rsplit("/",1)[-1] output += [ prefix + "_SOURCES = " + \ - " ".join(TESTS[f]), + " ".join(TESTS[f]) + " $(header_tests)", prefix + "_LDADD = src/libqmckl.la", - prefix + "_LDFLAGS = -no-install", "" ] tmp = "EXTRA_DIST += " diff --git a/tools/lib.org b/tools/lib.org index 970b323..fd198a9 100644 --- a/tools/lib.org +++ b/tools/lib.org @@ -19,17 +19,19 @@ ** Table of function arguments #+NAME: test - | ~qmckl_context~ | ~context~ | in | Global state | - | ~char~ | ~transa~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | - | ~char~ | ~transb~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | - | ~int64_t~ | ~m~ | in | Number of points in the first set | - | ~int64_t~ | ~n~ | in | Number of points in the second set | - | ~double~ | ~A[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | - | ~int64_t~ | ~lda~ | in | Leading dimension of array ~A~ | - | ~double~ | ~B[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | - | ~int64_t~ | ~ldb~ | in | Leading dimension of array ~B~ | - | ~double~ | ~C[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | - | ~int64_t~ | ~ldc~ | in | Leading dimension of array ~C~ | + | Variable | Type | In/Out | Description | + |-----------+------------------+--------+-----------------------------------------------| + | ~context~ | ~qmckl_context~ | in | Global state | + | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | + | ~m~ | ~int64_t~ | in | Number of points in the first set | + | ~n~ | ~int64_t~ | in | Number of points in the second set | + | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | + | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | + | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | + | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | + | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | + | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | *** Fortran-C type conversions @@ -57,8 +59,6 @@ ctypeid_d = { '' : '' , 'qmckl_exit_code' : 'integer(c_int32_t)' , 'integer' : 'integer(c_int32_t)' , 'integer*8' : 'integer(c_int64_t)' - , 'integer' : 'integer(c_uint32_t)' - , 'integer*8' : 'integer(c_uint64_t)' , 'real' : 'real(c_float)' , 'real*8' : 'real(c_double)' , 'character' : 'character(c_char)' @@ -74,9 +74,9 @@ def parse_table(table): result = [] for line in [ [x.replace('~','') for x in y] for y in table]: - d = { "c_type" : line[0], + d = { "name" : line[0], + "c_type" : line[1], "inout" : line[2].lower(), - "name" : line[1], "comment" : line[3] } # Handle inout @@ -88,12 +88,12 @@ def parse_table(table): d["inout"] == "inout" # Find dimensions (replace [] by [*] to get * in Fortran dimensions) - dims = d["name"].replace("[]","[*]").split('[') + dims = d["c_type"].replace("[]","[*]").split('[') d["rank"] = len(dims) - 1 if d["rank"] == 0: d["dims"] = [] else: - d["name"] = d["name"].split('[')[0].strip() + d["c_type"] = d["c_type"].split('[')[0].strip() d["dims"] = [ x.replace(']','').strip() for x in dims[1:] ] result.append(d) @@ -104,7 +104,7 @@ def parse_table(table): *** Generates a C header #+NAME: generate_c_header - #+BEGIN_SRC python :var table=test :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org" + #+BEGIN_SRC python :var table=test :var rettyp="qmckl_exit_code" :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org" <> results = [] @@ -133,6 +133,23 @@ return template #+END_SRC + #+RESULTS: generate_c_header + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code [] ( + const qmckl_context context, + const char transa, + const char transb, + const int64_t m, + const int64_t n, + const double* A, + const int64_t lda, + const double* B, + const int64_t ldb, + double* const C, + const int64_t ldc ); + #+end_src + + *** Generates a C interface to the Fortran function #+NAME: generate_c_interface