From a41c67b94fe46cea7b457fb4da07d534f9488adf Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 7 Sep 2021 16:36:26 +0200 Subject: [PATCH 01/34] Working on qmckl_dgemm. --- org/qmckl_ao.org | 2 + org/qmckl_blas.org | 287 ++++++++++++++++++++++++++++++++++++++++++ org/table_of_contents | 1 + tools/lib.org | 2 + 4 files changed, 292 insertions(+) create mode 100644 org/qmckl_blas.org diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index f78350c..011c015 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -135,6 +135,7 @@ int main() { For H_2 with the following basis set, + #+NAME: basis #+BEGIN_EXAMPLE HYDROGEN S 5 @@ -157,6 +158,7 @@ D 1 we have: + #+NAME: params #+BEGIN_EXAMPLE type = 'G' shell_num = 12 diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org new file mode 100644 index 0000000..0869a93 --- /dev/null +++ b/org/qmckl_blas.org @@ -0,0 +1,287 @@ +#+TITLE: BLAS functions +#+SETUPFILE: ../tools/theme.setup +#+INCLUDE: ../tools/lib.org + +* Headers :noexport: + #+begin_src elisp :noexport :results none +(org-babel-lob-ingest "../tools/lib.org") +#+end_src + + #+begin_src c :comments link :tangle (eval c_test) :noweb yes +#include "qmckl.h" +#include "assert.h" +#ifdef HAVE_CONFIG_H +#include "config.h" +#endif +int main() { + qmckl_context context; + context = qmckl_context_create(); + + #+end_src + +* Matrix operations + +** ~qmckl_dgemm~ + + Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function. + + #+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 $m \times n$ matrix $A$ | + | int64_t | lda | in | Leading dimension of array ~A~ | + | double | B[][ldb] | in | Array containing the $n \times m$ matrix $B$ | + | int64_t | ldb | in | Leading dimension of array ~B~ | + | double | beta | in | Array containing the $n \times m$ matrix $B$ | + | double | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ | + | int64_t | ldc | in | Leading dimension of array ~B~ | + +*** Requirements + + - ~context~ is not ~QMCKL_NULL_CONTEXT~ + - ~m > 0~ + - ~n > 0~ + - ~k > 0~ + - ~lda >= m~ + - ~ldb >= n~ + - ~ldc >= n~ + - ~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 + 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 + + +*** 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) & + result(info) + use qmckl + implicit none + integer(qmckl_context) , intent(in) :: context + logical*8 , intent(in) :: TransA, TransN + integer*8 , intent(in) :: m, n, k + integer*8 , intent(in) :: lda + real*8 , intent(in) :: A(lda,*) + integer*8 , intent(in) :: ldb + real*8 , intent(in) :: B(ldb,*) + integer*8 , intent(in) :: ldc + real*8 , intent(out) :: C(ldc,*) + + integer*8 :: i,j + + info = QMCKL_SUCCESS + + 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 < m) then + info = QMCKL_INVALID_ARG_9 + return + endif + + if (LDB < n) then + info = QMCKL_INVALID_ARG_10 + return + endif + + if (LDB < n) then + info = QMCKL_INVALID_ARG_13 + return + endif + + C = matmul(A,B) +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 + 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) + + 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 + 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 + + 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) + + end function qmckl_dgemm + #+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 & + (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beat, C, ldc) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + logical*8 (c_bool) , intent(in) , value :: TransA + logical*8 (c_bool) , 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) :: 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) :: beta + real (c_double ) , intent(out) :: C(ldb,*) + integer (c_int64_t) , intent(in) , value :: ldb + + 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 + logical*8 :: TransA, TransB + double precision :: x + + TransA = .False. + TransB = .False. + m = 5 + k = 4 + n = 6 + LDA = m + LDB = k + LDC = m + + allocate( A(LDA,k), B(LDB,n) , C(LDC,n), D(LDC,n)) + + A = 0.d0 + B = 0.d0 + C = 0.d0 + D = 0.d0 + do j=1,m + do i=1,k + A(i,j) = -10.d0 + dble(i+j) + end do + end do + + do j=1,k + do i=1,n + 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,m + do i=l,n + do l=1,k + D(i,j) += D(i,j) + (A(i,k)*B(k,j)) + end do + x = x + (D(i,j) - C(i,j))**2 + end do + end do + + if (dabs(x) <= 1.d-15) then + test_qmckl_dgemm = QMCKL_SUCCESS + endif + + deallocate(A,B) +end function test_qmckl_dgemm + #+end_src + + #+begin_src c :comments link :tangle (eval c_test) +qmckl_exit_code test_qmckl_dgemm(qmckl_context context); +assert(QMCKL_SUCCESS == test_qmckl_dgemm(context)); + #+end_src + +* End of files :noexport: + + #+begin_src c :comments link :tangle (eval c_test) + assert (qmckl_context_destroy(context) == QMCKL_SUCCESS); + return 0; +} + + #+end_src + + +# -*- mode: org -*- +# vim: syntax=c diff --git a/org/table_of_contents b/org/table_of_contents index 50a6159..01bb7e5 100644 --- a/org/table_of_contents +++ b/org/table_of_contents @@ -9,4 +9,5 @@ qmckl_ao.org qmckl_jastrow.org qmckl_distance.org qmckl_utils.org +qmckl_blas.org qmckl_tests.org diff --git a/tools/lib.org b/tools/lib.org index d8e642a..3fe9fe2 100644 --- a/tools/lib.org +++ b/tools/lib.org @@ -40,6 +40,7 @@ f_of_c_d = { '' : '' , 'qmckl_context' : 'integer (c_int64_t)' , 'qmckl_exit_code' : 'integer (c_int32_t)' + , 'bool' : 'logical*8' , 'int32_t' : 'integer (c_int32_t)' , 'int64_t' : 'integer (c_int64_t)' , 'float' : 'real (c_float )' @@ -58,6 +59,7 @@ ctypeid_d = { '' : '' , 'real' : 'real(c_float)' , 'real*8' : 'real(c_double)' , 'character' : 'character(c_char)' + , 'character' : 'character(c_char)' } #+END_SRC From 42639bcbff7c1e62befbee2bea2a66f14ec13563 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 7 Sep 2021 16:43:25 +0200 Subject: [PATCH 02/34] Added a TODO. #32 --- org/qmckl_blas.org | 1 + 1 file changed, 1 insertion(+) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 0869a93..72e9cb5 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -24,6 +24,7 @@ int main() { ** ~qmckl_dgemm~ Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function. + TODO: Add description about the external library dependence. #+NAME: qmckl_dgemm_args | qmckl_context | context | in | Global state | From 007ae2f9a4f5824ae1edb95c7fe68110f99eb444 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 9 Sep 2021 09:32:36 +0200 Subject: [PATCH 03/34] Comments --- org/qmckl_ao.org | 3 ++ org/qmckl_tests.org | 104 +++++++++++++++++++++++++++++++++++++------- 2 files changed, 92 insertions(+), 15 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 647be4a..f6a50d0 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -36,6 +36,9 @@ 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") diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 61f3151..4b2e47b 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -556,21 +556,95 @@ double chbrclf_basis_shell_factor[chbrclf_shell_num] = 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.}; -double chbrclf_basis_ao_factor[chbrclf_ao_num] = - {1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1.}; +double chbrclf_basis_ao_factor[chbrclf_ao_num] = { + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.7320508075688772e+00, 9.9999999999999978e-01, + 1.7320508075688772e+00, 9.9999999999999978e-01, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 2.2360679774997894e+00, 2.2360679774997894e+00, 2.2360679774997898e+00, + 3.8729833462074166e+00, 2.2360679774997894e+00, 1.0000000000000000e+00, + 2.2360679774997898e+00, 2.2360679774997894e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 3.8729833462074157e+00, 2.2360679774997894e+00, + 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000002e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688774e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000002e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688772e+00, + 1.7320508075688772e+00, 1.0000000000000000e+00, 1.7320508075688772e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 3.8729833462074170e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 2.2360679774997902e+00, + 3.8729833462074170e+00, 2.2360679774997902e+00, 1.0000000000000000e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 2.2360679774997902e+00, 3.8729833462074170e+00, 2.2360679774997898e+00, + 9.9999999999999989e-01, 2.2360679774997902e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 2.2360679774997894e+00, 3.8729833462074175e+00, + 2.2360679774997894e+00, 1.0000000000000000e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688772e+00, 1.7320508075688772e+00, + 1.0000000000000000e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688776e+00, 1.7320508075688776e+00, + 1.0000000000000000e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 2.2360679774997898e+00, 3.8729833462074170e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997898e+00, 2.2360679774997902e+00, 3.8729833462074170e+00, + 2.2360679774997898e+00, 1.0000000000000002e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00}; int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] = {0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10, From cf3550b6b7c2b1a7a6bd06bafc1e1ac898e84c1a Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 15 Sep 2021 11:55:45 +0200 Subject: [PATCH 04/34] Fixed some bugs, now compiles. --- org/qmckl_blas.org | 44 +++++++++++++++++++++++--------------------- 1 file changed, 23 insertions(+), 21 deletions(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 72e9cb5..fd7e34e 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -41,7 +41,7 @@ int main() { | double | beta | in | Array containing the $n \times m$ matrix $B$ | | double | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ | | int64_t | ldc | in | Leading dimension of array ~B~ | - + *** Requirements - ~context~ is not ~QMCKL_NULL_CONTEXT~ @@ -86,14 +86,15 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, use qmckl implicit none integer(qmckl_context) , intent(in) :: context - logical*8 , intent(in) :: TransA, TransN + logical*8 , intent(in) :: TransA, TransB integer*8 , intent(in) :: m, n, k + real*8 , intent(in) :: alpha, beta integer*8 , intent(in) :: lda - real*8 , intent(in) :: A(lda,*) + real*8 , intent(in) :: A(m,n) integer*8 , intent(in) :: ldb - real*8 , intent(in) :: B(ldb,*) + real*8 , intent(in) :: B(n,k) integer*8 , intent(in) :: ldc - real*8 , intent(out) :: C(ldc,*) + real*8 , intent(out) :: C(m,n) integer*8 :: i,j @@ -158,13 +159,13 @@ end function qmckl_dgemm_f 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,*) + 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 - real (c_double ) , intent(out) :: C(ldc,*) integer (c_int64_t) , intent(in) , value :: ldc + real (c_double ) , intent(out) :: C(ldc,*) integer(c_int32_t), external :: qmckl_dgemm_f info = qmckl_dgemm_f & @@ -180,26 +181,26 @@ end function qmckl_dgemm_f #+begin_src f90 :tangle (eval fh_func) :comments org :exports none interface integer(c_int32_t) function qmckl_dgemm & - (context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beat, C, ldc) & + (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 (c_bool) , intent(in) , value :: TransA - logical*8 (c_bool) , intent(in) , value :: TransB + 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) :: alpha - real (c_double ) , intent(in) :: A(lda,*) 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,*) - integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(in) :: beta - real (c_double ) , intent(out) :: C(ldb,*) - integer (c_int64_t) , intent(in) , value :: ldb + integer (c_int64_t) , intent(in) , value :: ldc + real (c_double ) , intent(out) :: C(ldc,*) end function qmckl_dgemm end interface @@ -214,15 +215,15 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:) integer*8 :: m, n, k, LDA, LDB, LDC - integer*8 :: i,j + integer*8 :: i,j,l logical*8 :: TransA, TransB - double precision :: x + double precision :: x, alpha, beta TransA = .False. TransB = .False. - m = 5 - k = 4 - n = 6 + m = 5_8 + k = 4_8 + n = 6_8 LDA = m LDB = k LDC = m @@ -255,11 +256,12 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) do j=1,m do i=l,n do l=1,k - D(i,j) += D(i,j) + (A(i,k)*B(k,j)) + D(i,j) = D(i,j) + A(i,k)*B(k,j) end do x = x + (D(i,j) - C(i,j))**2 end do end do + print *,"DABS(X)= ",dabs(x) if (dabs(x) <= 1.d-15) then test_qmckl_dgemm = QMCKL_SUCCESS From eaede28a73043c2df7d296fa5053ed56f54e265b Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 15 Sep 2021 16:21:42 +0200 Subject: [PATCH 05/34] Tests pass for qmckl_dgemm. #32. --- org/qmckl_blas.org | 47 +++++++++++++++++++++++----------------------- 1 file changed, 24 insertions(+), 23 deletions(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index fd7e34e..b05cac5 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -90,13 +90,13 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, integer*8 , intent(in) :: m, n, k real*8 , intent(in) :: alpha, beta integer*8 , intent(in) :: lda - real*8 , intent(in) :: A(m,n) + real*8 , intent(in) :: A(m,k) integer*8 , intent(in) :: ldb - real*8 , intent(in) :: B(n,k) + real*8 , intent(in) :: B(k,n) integer*8 , intent(in) :: ldc real*8 , intent(out) :: C(m,n) - integer*8 :: i,j + integer*8 :: i,j,l info = QMCKL_SUCCESS @@ -120,17 +120,17 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, return endif - if (LDA < m) then + if (LDA .ne. m) then info = QMCKL_INVALID_ARG_9 return endif - if (LDB < n) then + if (LDB .ne. k) then info = QMCKL_INVALID_ARG_10 return endif - if (LDB < n) then + if (LDC .ne. m) then info = QMCKL_INVALID_ARG_13 return endif @@ -153,8 +153,8 @@ end function qmckl_dgemm_f implicit none integer (c_int64_t) , intent(in) , value :: context - logical*8 , intent(in) , value :: TransA - logical*8 , intent(in) , value :: TransB + logical , intent(in) , value :: TransA + logical , 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 @@ -188,17 +188,17 @@ end function qmckl_dgemm_f implicit none integer (c_int64_t) , intent(in) , value :: context - logical*8 , intent(in) , value :: TransA - logical*8 , intent(in) , value :: TransB + logical , intent(in) , value :: TransA + logical , 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) :: alpha + 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) :: beta + real (c_double ) , intent(in) , value :: beta integer (c_int64_t) , intent(in) , value :: ldc real (c_double ) , intent(out) :: C(ldc,*) @@ -216,11 +216,11 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:) integer*8 :: m, n, k, LDA, LDB, LDC integer*8 :: i,j,l - logical*8 :: TransA, TransB + logical :: TransA, TransB double precision :: x, alpha, beta TransA = .False. - TransB = .False. + TransB = .False. m = 5_8 k = 4_8 n = 6_8 @@ -234,14 +234,16 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) B = 0.d0 C = 0.d0 D = 0.d0 - do j=1,m - do i=1,k + alpha = 1.0d0 + beta = 0.0d0 + do j=1,k + do i=1,m A(i,j) = -10.d0 + dble(i+j) end do end do - do j=1,k - do i=1,n + do j=1,n + do i=1,k B(i,j) = -10.d0 + dble(i+j) end do end do @@ -253,21 +255,20 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) test_qmckl_dgemm = QMCKL_FAILURE x = 0.d0 - do j=1,m - do i=l,n + do j=1,n + do i=1,m do l=1,k - D(i,j) = D(i,j) + A(i,k)*B(k,j) + D(i,j) = D(i,j) + A(i,l)*B(l,j) end do x = x + (D(i,j) - C(i,j))**2 end do end do - print *,"DABS(X)= ",dabs(x) if (dabs(x) <= 1.d-15) then test_qmckl_dgemm = QMCKL_SUCCESS endif - deallocate(A,B) + deallocate(A,B,C,D) end function test_qmckl_dgemm #+end_src From 3fa60a3009bf3e19b2380caa7808a20395f87ebf Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 15 Sep 2021 18:30:41 +0200 Subject: [PATCH 06/34] Implemented MOs. Needs testing. #32 --- org/qmckl_context.org | 3 + org/qmckl_mo.org | 671 ++++++++++++++++++++++++++++++++++++++++++ org/table_of_contents | 1 + 3 files changed, 675 insertions(+) create mode 100644 org/qmckl_mo.org diff --git a/org/qmckl_context.org b/org/qmckl_context.org index d2ca467..bd1a0ce 100644 --- a/org/qmckl_context.org +++ b/org/qmckl_context.org @@ -31,10 +31,12 @@ int main() { #include "qmckl_nucleus_private_type.h" #include "qmckl_electron_private_type.h" #include "qmckl_ao_private_type.h" +#include "qmckl_mo_private_type.h" #include "qmckl_jastrow_private_type.h" #include "qmckl_nucleus_private_func.h" #include "qmckl_electron_private_func.h" #include "qmckl_ao_private_func.h" +#include "qmckl_mo_private_func.h" #+end_src #+begin_src c :tangle (eval c) @@ -119,6 +121,7 @@ typedef struct qmckl_context_struct { qmckl_nucleus_struct nucleus; qmckl_electron_struct electron; qmckl_ao_basis_struct ao_basis; + qmckl_mo_basis_struct mo_basis; qmckl_jastrow_struct jastrow; /* To be implemented: diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org new file mode 100644 index 0000000..c6a6b6b --- /dev/null +++ b/org/qmckl_mo.org @@ -0,0 +1,671 @@ +#+TITLE: Molecular Orbitals +#+SETUPFILE: ../tools/theme.setup +#+INCLUDE: ../tools/lib.org + +The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO +coefficient matrix \[C\]. Using these coefficients (e.g. from Hartree Fock SCF method) +the MOs are defined as follows: + +\[ +\phi_i(\mathbf{r}) = C_i * \chi_i (\mathbf{r}) +\] + + +In this section we demonstrate how to use the QMCkl specific DGEMM +function to calculate the MOs. + + +* Headers :noexport: + #+begin_src elisp :noexport :results none +(org-babel-lob-ingest "../tools/lib.org") + #+end_src + + + #+begin_src c :tangle (eval h_private_type) +#ifndef QMCKL_MO_HPT +#define QMCKL_MO_HPT + +#include + #+end_src + + #+begin_src c :tangle (eval c_test) :noweb yes +#include "qmckl.h" +#include "assert.h" +#ifdef HAVE_CONFIG_H +#include "config.h" +#endif + +#include +#include +#include "chbrclf.h" +#include "qmckl_ao_private_func.h" +#include "qmckl_mo_private_func.h" + +int main() { + qmckl_context context; + context = qmckl_context_create(); + + qmckl_exit_code rc; + #+end_src + + #+begin_src c :tangle (eval c) +#ifdef HAVE_CONFIG_H +#include "config.h" +#endif + +#ifdef HAVE_STDINT_H +#include +#elif HAVE_INTTYPES_H +#include +#endif + +#include +#include +#include +#include + +#include "qmckl.h" +#include "qmckl_context_private_type.h" +#include "qmckl_memory_private_type.h" +#include "qmckl_memory_private_func.h" +#include "qmckl_ao_private_type.h" +#include "qmckl_ao_private_func.h" +#include "qmckl_mo_private_type.h" +#include "qmckl_mo_private_func.h" + #+end_src + + +* Context + + The following arrays are stored in the context: + + |---------------------+--------------------+--------------------------------------------------------------| + | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | + | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | + | ~nucleus_shell_num~ | ~[nucl_num]~ | Number of shells per nucleus | + | ~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 | + | ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients | + + Computed data: + + |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + | ~mo_vgl~ | ~[5][walk_num][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | + | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | + |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + +** Data structure + + #+begin_src c :comments org :tangle (eval h_private_type) +typedef struct qmckl_mo_basis_struct { + int64_t mo_num; + double * coefficient; + + double * mo_vgl; + int64_t mo_vgl_date; + + int32_t uninitialized; + bool provided; + char type; +} qmckl_mo_basis_struct; + #+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. + +** Access functions + + #+begin_src c :comments org :tangle (eval h_private_func) :exports none +char qmckl_get_mo_basis_type (const qmckl_context context); +int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context); +double* qmckl_get_mo_basis_coefficient (const qmckl_context context); + #+end_src + + When all the data for the AOs have been provided, the following + function returns ~true~. + + #+begin_src c :comments org :tangle (eval h_func) +bool qmckl_mo_basis_provided (const qmckl_context context); + #+end_src + + #+NAME:post + #+begin_src c :exports none +if ( (ctx->mo_basis.uninitialized & mask) != 0) { + return NULL; +} + #+end_src + + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +char qmckl_get_mo_basis_type (const qmckl_context context) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return (char) 0; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int32_t mask = 1; + + if ( (ctx->mo_basis.uninitialized & mask) != 0) { + return (char) 0; + } + + assert (ctx->mo_basis.type != (char) 0); + return ctx->mo_basis.type; +} + +int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) { + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return (int64_t) 0; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int32_t mask = 1 << 1; + + if ( (ctx->mo_basis.uninitialized & mask) != 0) { + return (int64_t) 0; + } + + assert (ctx->mo_basis.mo_num > (int64_t) 0); + return ctx->mo_basis.mo_num; +} + + #+end_src + +** Initialization functions + + 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_mo_basis_type (qmckl_context context, const char t); +qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context, const int64_t mo_num); +qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient); + #+end_src + + #+NAME:pre2 + #+begin_src c :exports none +if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + +qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + #+end_src + + #+NAME:post2 + #+begin_src c :exports none +ctx->mo_basis.uninitialized &= ~mask; +ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0); +if (ctx->mo_basis.provided) { + qmckl_exit_code rc_ = qmckl_finalize_basis(context); + if (rc_ != QMCKL_SUCCESS) return rc_; + } + +return QMCKL_SUCCESS; + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_set_mo_basis_type(qmckl_context context, const char t) { + <> + + if (t != 'G' && t != 'S') { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_mo_basis_type", + NULL); + } + + int32_t mask = 1; + ctx->mo_basis.type = t; + + <> +} + +qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) { + <> + + if (mo_num <= 0) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_set_mo_basis_mo_num", + "mo_num <= 0"); + } + + int32_t mask = 1 << 1; + ctx->mo_basis.mo_num = mo_num; + + <> +} + +qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) { + <> + + int32_t mask = 1 << 2; + + if (ctx->mo_basis.coefficient != NULL) { + qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, rc, + "qmckl_set_mo_basis_coefficient", + NULL); + } + } + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = ctx->ao_basis.ao_num * ctx->mo_basis.mo_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_mo_basis_coefficient", + NULL); + } + + memcpy(new_array, coefficient, mem_info.size); + + ctx->mo_basis.coefficient = new_array; + + <> +} + + #+end_src + + When the basis set is completely entered, other data structures are + computed to accelerate the calculations. + +* Computation + +** Computation of MOs + +*** Get + + #+begin_src c :comments org :tangle (eval h_func) :noweb yes +qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + 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 = 5 * ctx->electron.num * ctx->mo_basis.mo_num * ctx->electron.walk_num; + memcpy(mo_vgl, ctx->mo_basis.mo_vgl, 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_get_mo_basis_vgl (context, mo_vgl) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + double precision, intent(out) :: mo_vgl(*) + end function + end interface + #+end_src + +*** Provide + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_provide_mo_basis_vgl(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_provide_mo_basis_vgl(qmckl_context context) +{ + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + if (!ctx->ao_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_ao_basis", + NULL); + } + + if(!(ctx->electron.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_electron", + NULL); + } + + /* Compute if necessary */ + if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) { + + /* Allocate array */ + if (ctx->mo_basis.mo_vgl == NULL) { + + qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; + mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * + ctx->electron.walk_num * sizeof(double); + double* mo_vgl = (double*) qmckl_malloc(context, mem_info); + + if (mo_vgl == NULL) { + return qmckl_failwith( context, + QMCKL_ALLOCATION_FAILED, + "qmckl_mo_basis_vgl", + NULL); + } + ctx->mo_basis.mo_vgl = mo_vgl; + } + + qmckl_exit_code rc; + if (ctx->mo_basis.type == 'G') { + rc = qmckl_compute_mo_basis_gaussian_vgl(context, + ctx->ao_basis.ao_num, + ctx->mo_basis.mo_num, + ctx->electron.num, + ctx->electron.walk_num, + ctx->mo_basis.coefficient, + ctx->ao_basis.ao_vgl, + ctx->mo_basis.mo_vgl); + } else { + return qmckl_failwith( context, + QMCKL_FAILURE, + "compute_mo_basis_vgl", + "Not yet implemented"); + } + if (rc != QMCKL_SUCCESS) { + return rc; + } + + ctx->mo_basis.mo_vgl_date = ctx->date; + } + + return QMCKL_SUCCESS; +} + #+end_src + +*** Compute + :PROPERTIES: + :Name: qmckl_compute_mo_basis_gaussian_vgl + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_mo_basis_gaussian_vgl_args + | ~qmckl_context~ | ~context~ | in | Global state | + | ~int64_t~ | ~ao_num~ | in | Number of AOs | + | ~int64_t~ | ~mo_num~ | in | Number of MOs | + | ~int64_t~ | ~elec_num~ | in | Number of electrons | + | ~int64_t~ | ~walk_num~ | in | Number of walkers | + | ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | + | ~double~ | ~ao_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the AOs | + | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | + + #+begin_src f90 :comments org :tangle (eval f) :noweb yes +integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & + ao_num, mo_num, elec_num, walk_num, & + coef_normalized, ao_vgl, mo_vgl) & + result(info) + use qmckl + implicit none + integer(qmckl_context), intent(in) :: context + integer*8 , intent(in) :: ao_num, mo_num + integer*8 , intent(in) :: elec_num + integer*8 , intent(in) :: walk_num + double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) + double precision , intent(in) :: coef_normalized(mo_num,ao_num) + double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) + logical :: TransA, TransB + double precision :: alpha, beta + integer :: info_qmckl_dgemm_value + integer :: info_qmckl_dgemm_Gx + integer :: info_qmckl_dgemm_Gy + integer :: info_qmckl_dgemm_Gz + integer :: info_qmckl_dgemm_lap + integer*8 :: M, N, K, LDA, LDB, LDC + + integer*8 :: inucl, iprim, iwalk, ielec, ishell + double precision :: x, y, z, two_a, ar2, r2, v, cutoff + TransA = .False. + TransB = .False. + alpha = 1.0d0 + beta = 0.0d0 + + info = QMCKL_SUCCESS + + ! Don't compute exponentials when the result will be almost zero. + ! TODO : Use numerical precision here + cutoff = -dlog(1.d-15) + M = mo_num * 1_8 + N = ao_num * 1_8 + K = 1_8 + + do iwalk = 1, walk_num + do ielec = 1, elec_num + ! Value + info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + coef_normalized,size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,1),size(mo_vgl,1) * 1_8) + ! Grad_x + info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + coef_normalized,size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,2),size(mo_vgl,1) * 1_8) + ! Grad_y + info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + coef_normalized,size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,3),size(mo_vgl,1) * 1_8) + ! Grad_z + info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + coef_normalized,size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,4),size(mo_vgl,1) * 1_8) + ! Lapl_z + info_qmckl_dgemm_lap = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + coef_normalized,size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,5),size(mo_vgl,1) * 1_8) + end do + end do + + if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & + info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. & + info_qmckl_dgemm_Gy .eq. QMCKL_SUCCESS .and. & + info_qmckl_dgemm_Gz .eq. QMCKL_SUCCESS .and. & + info_qmckl_dgemm_lap .eq. QMCKL_SUCCESS ) then + info = QMCKL_SUCCESS + else + info = QMCKL_FAILURE + end if + +end function qmckl_compute_mo_basis_gaussian_vgl_f + #+end_src + + #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) + + #+RESULTS: + #+BEGIN_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl ( + const qmckl_context context, + const int64_t ao_num, + const int64_t mo_num, + const int64_t elec_num, + const int64_t walk_num, + const double* coef_normalized, + const double* ao_vgl, + double* const mo_vgl ); + #+END_src + + + #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) + + #+RESULTS: + #+BEGIN_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl & + (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_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 :: mo_num + integer (c_int64_t) , intent(in) , value :: elec_num + integer (c_int64_t) , intent(in) , value :: walk_num + real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num) + real (c_double ) , intent(in) :: ao_vgl(mo_num,elec_num,walk_num,5) + real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) + + integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f + info = qmckl_compute_mo_basis_gaussian_vgl_f & + (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) + + end function qmckl_compute_mo_basis_gaussian_vgl + #+END_src + + + #+begin_src python :results output :exports none +import numpy as np + +def f(a,x,y): + return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] ) + +def df(a,x,y,n): + h0 = 1.e-6 + if n == 1: h = np.array([h0,0.,0.]) + elif n == 2: h = np.array([0.,h0,0.]) + elif n == 3: h = np.array([0.,0.,h0]) + return ( f(a,x+h,y) - f(a,x-h,y) ) / (2.*h0) + +def d2f(a,x,y,n): + h0 = 1.e-6 + if n == 1: h = np.array([h0,0.,0.]) + elif n == 2: h = np.array([0.,h0,0.]) + elif n == 3: h = np.array([0.,0.,h0]) + return ( f(a,x+h,y) - 2.*f(a,x,y) + f(a,x-h,y) ) / h0**2 + +def lf(a,x,y): + return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3) + +elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] ) +elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) +nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] ) +nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] ) + +#double prim_vgl[prim_num][5][walk_num][elec_num]; +x = elec_26_w1 ; y = nucl_1 +a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ), + ( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ), + ( 2.808000E+02, -4.540000E-03 * 4.8888635917437597e+01 ), + ( 7.927000E+01, -1.813300E-02 * 1.8933972232608955e+01 ), + ( 2.559000E+01, -5.576000E-02 * 8.1089160941724145e+00 ), + ( 8.997000E+00, -1.268950E-01 * 3.7024003863155635e+00 ), + ( 3.319000E+00, -1.703520E-01 * 1.7525302846177560e+00 ), + ( 9.059000E-01, 1.403820E-01 * 6.6179013183966806e-01 ), + ( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ), + ( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )] + +print ( "[1][0][0][26] : %25.15e"% f(a,x,y)) +print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1)) +print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2)) +print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3)) +print ( "[1][4][0][26] : %25.15e"% lf(a,x,y)) + +x = elec_15_w2 ; y = nucl_2 +a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01), + (5.095000E+00, 4.530800E-02 *2.4169531573445120e+00), + (1.159000E+00, 2.028220E-01 *7.9610924849766440e-01), + (3.258000E-01, 5.039030E-01 *3.0734305383061117e-01), + (1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)] + +print ( "[0][1][15][14] : %25.15e"% f(a,x,y)) +print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1)) +print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2)) +print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3)) +print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) + + #+end_src + + +*** Test + + #+begin_src c :tangle (eval c_test) :exports none + + #+end_src + + +* End of files :noexport: + + #+begin_src c :tangle (eval h_private_type) +#endif + #+end_src + +*** Test + #+begin_src c :tangle (eval c_test) + rc = qmckl_context_destroy(context); + assert (rc == QMCKL_SUCCESS); + + return 0; +} + #+end_src + +*** Compute file names + #+begin_src emacs-lisp +; The following is required to compute the file names + +(setq pwd (file-name-directory buffer-file-name)) +(setq name (file-name-nondirectory (substring buffer-file-name 0 -4))) +(setq f (concat pwd name "_f.f90")) +(setq fh (concat pwd name "_fh.f90")) +(setq c (concat pwd name ".c")) +(setq h (concat name ".h")) +(setq h_private (concat name "_private.h")) +(setq c_test (concat pwd "test_" name ".c")) +(setq f_test (concat pwd "test_" name "_f.f90")) + +; Minted +(require 'ox-latex) +(setq org-latex-listings 'minted) +(add-to-list 'org-latex-packages-alist '("" "listings")) +(add-to-list 'org-latex-packages-alist '("" "color")) + + #+end_src + + +# -*- mode: org -*- +# vim: syntax=c + + diff --git a/org/table_of_contents b/org/table_of_contents index 37dcf21..4e0600c 100644 --- a/org/table_of_contents +++ b/org/table_of_contents @@ -6,6 +6,7 @@ qmckl_numprec.org qmckl_nucleus.org qmckl_electron.org qmckl_ao.org +qmckl_mo.org qmckl_jastrow.org qmckl_sherman_morrison_woodbury.org qmckl_distance.org From d3188937f74782ec600effffd167d7080b3a7fd1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 23 Sep 2021 10:47:08 +0200 Subject: [PATCH 07/34] Fix normalization in AOs --- org/qmckl_ao.org | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 3e714db..e913c0e 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -3617,14 +3617,14 @@ nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.33412 #double prim_vgl[prim_num][5][walk_num][elec_num]; x = elec_26_w1 ; y = nucl_1 -a = [( 403.830000, 0.001473 * 5.9876577632594533e+04), - ( 121.170000, 0.012672 * 7.2836806319891484e+03), - ( 46.345000, 0.058045 * 1.3549226646722386e+03), - ( 19.721000, 0.170510 * 3.0376315094739988e+02), - ( 8.862400, 0.318596 * 7.4924579607137730e+01), - ( 3.996200, 0.384502 * 1.8590543353806009e+01), - ( 1.763600, 0.273774 * 4.4423176930919421e+00), - ( 0.706190, 0.074397 * 8.9541051939952665e-01)] +a = [( 403.830000, 0.001473 * 5.9876577632594533e+04, 1.0), + ( 121.170000, 0.012672 * 7.2836806319891484e+03, 1.7320508075688774e+00), + ( 46.345000, 0.058045 * 1.3549226646722386e+03, 1.7320508075688774e+00), + ( 19.721000, 0.170510 * 3.0376315094739988e+02, 1.0), + ( 8.862400, 0.318596 * 7.4924579607137730e+01, 1.7320508075688774e+00), + ( 3.996200, 0.384502 * 1.8590543353806009e+01, 1.0), + ( 1.763600, 0.273774 * 4.4423176930919421e+00, 1.0), + ( 0.706190, 0.074397 * 8.9541051939952665e-01, 1.7320508075688774e+00)] print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) ) print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) ) @@ -3709,14 +3709,14 @@ printf("\n"); assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][220] - ( 8.756345547784206e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][220] - ( -4.460158690983819e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][221] - ( -2.705677490544664e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][221] - ( 1.378172082017231e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][220] - ( -7.725221462603871e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][221] - ( -4.686370882518819e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][221] - ( 2.387064067626827e-08)) < 1.e-14 ); assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 ); assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][223] - ( -2.322049882502961e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][223] - ( 1.243984441042288e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][0][26][223] - ( -4.021908374204471e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][0][26][223] - ( 2.154644255710413e-08)) < 1.e-14 ); assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 ); assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 ); } From 574ce713d25c519580fcc2e11047f5c35e8c4d16 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 23 Sep 2021 11:16:54 +0200 Subject: [PATCH 08/34] Removed walk_num in AOs --- org/qmckl_ao.org | 698 +++++++++++++++++++++-------------------------- 1 file changed, 317 insertions(+), 381 deletions(-) diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index e913c0e..9ce7a3a 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -118,23 +118,23 @@ int main() { Computed data: - |--------------------------+--------------------------------------+-----------------------------------------------------------------------------------------------| - | ~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][walk_num][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][walk_num][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][walk_num][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 | + |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| + | ~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, @@ -1837,7 +1837,7 @@ qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num * ctx->electron.walk_num; + size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num; memcpy(primitive_vgl, ctx->ao_basis.primitive_vgl, sze * sizeof(double)); return QMCKL_SUCCESS; @@ -1876,7 +1876,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->electron.num * - ctx->electron.walk_num * sizeof(double); + sizeof(double); double* primitive_vgl = (double*) qmckl_malloc(context, mem_info); if (primitive_vgl == NULL) { @@ -1894,7 +1894,6 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context) ctx->ao_basis.prim_num, ctx->electron.num, ctx->nucleus.num, - ctx->electron.walk_num, ctx->ao_basis.nucleus_prim_index, ctx->electron.coord_new, ctx->nucleus.coord, @@ -1925,20 +1924,19 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context) :END: #+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 | walk_num | in | Number of walkers | - | int64_t | nucleus_prim_index[nucl_num] | in | Index of the 1st primitive of each nucleus | - | double | elec_coord[walk_num][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][walk_num][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives | + | 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, walk_num, & + prim_num, elec_num, nucl_num, & nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) & result(info) use qmckl @@ -1947,14 +1945,13 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, & integer*8 , intent(in) :: prim_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1) - double precision , intent(in) :: elec_coord(elec_num,3,walk_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(out) :: primitive_vgl(prim_num,elec_num,walk_num,5) + double precision , intent(out) :: primitive_vgl(prim_num,elec_num,5) - integer*8 :: inucl, iprim, iwalk, ielec + integer*8 :: inucl, iprim, ielec double precision :: x, y, z, two_a, ar2, r2, v, cutoff info = QMCKL_SUCCESS @@ -1965,30 +1962,28 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, & 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 iwalk = 1, walk_num - do ielec = 1, elec_num - x = elec_coord(ielec,1,iwalk) - nucl_coord(inucl,1) - y = elec_coord(ielec,2,iwalk) - nucl_coord(inucl,2) - z = elec_coord(ielec,3,iwalk) - nucl_coord(inucl,3) + 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 + r2 = x*x + y*y + z*z + ar2 = expo(iprim)*r2 + if (ar2 > cutoff) cycle - primitive_vgl(iprim, ielec, iwalk, 1) = v - primitive_vgl(iprim, ielec, iwalk, 2) = two_a * x - primitive_vgl(iprim, ielec, iwalk, 3) = two_a * y - primitive_vgl(iprim, ielec, iwalk, 4) = two_a * z - primitive_vgl(iprim, ielec, iwalk, 5) = two_a * (3.d0 - 2.d0*ar2) + 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 do - + end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f #+end_src @@ -1998,7 +1993,6 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl( const int64_t prim_num, const int64_t elec_num, const int64_t nucl_num, - const int64_t walk_num, const int64_t* nucleus_prim_index, const double* elec_coord, const double* nucl_coord, @@ -2011,7 +2005,15 @@ qmckl_exit_code 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, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_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 @@ -2021,16 +2023,23 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl( 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) , value :: walk_num integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num) - real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_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(elec_num,walk_num,5,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, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) + (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 @@ -2059,40 +2068,25 @@ def lf(a,x,y): return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3) elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] ) -elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] ) nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] ) -#double prim_vgl[prim_num][5][walk_num][elec_num]; +#double prim_vgl[prim_num][5][elec_num]; a = 0.9059; x = elec_26_w1 ; y = nucl_1 -print ( "[7][0][0][26] : %e"% f(a,x,y)) -print ( "[7][1][0][26] : %e"% df(a,x,y,1)) -print ( "[7][2][0][26] : %e"% df(a,x,y,2)) -print ( "[7][3][0][26] : %e"% df(a,x,y,3)) -print ( "[7][4][0][26] : %e"% lf(a,x,y)) - -a = 0.32578; x = elec_15_w2 ; y = nucl_2 -print ( "[39][0][1][15] : %e"% f(a,x,y)) -print ( "[39][1][1][15] : %e"% df(a,x,y,1)) -print ( "[39][2][1][15] : %e"% df(a,x,y,2)) -print ( "[39][3][1][15] : %e"% df(a,x,y,3)) -print ( "[39][4][1][15] : %e"% lf(a,x,y)) +print ( "[7][0][26] : %e"% f(a,x,y)) +print ( "[7][1][26] : %e"% df(a,x,y,1)) +print ( "[7][2][26] : %e"% df(a,x,y,2)) +print ( "[7][3][26] : %e"% df(a,x,y,3)) +print ( "[7][4][26] : %e"% lf(a,x,y)) #+end_src #+RESULTS: - #+begin_example - [7][0][0][26] : 1.050157e-03 - [7][1][0][26] : -7.501497e-04 - [7][2][0][26] : -3.825069e-03 - [7][3][0][26] : 3.495056e-03 - [7][4][0][26] : 2.040013e-02 - [39][0][1][15] : 1.083038e-03 - [39][1][1][15] : 2.378275e-03 - [39][2][1][15] : 2.143086e-03 - [39][3][1][15] : 4.332750e-04 - [39][4][1][15] : 7.514605e-03 - #+end_example + : [7][0][26] : 1.050157e-03 + : [7][1][26] : -7.501497e-04 + : [7][2][26] : -3.825069e-03 + : [7][3][26] : 3.495056e-03 + : [7][4][26] : 2.040013e-02 *** Test @@ -2119,22 +2113,16 @@ assert(rc == QMCKL_SUCCESS); -double prim_vgl[5][walk_num][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][0])); +rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0])); assert (rc == QMCKL_SUCCESS); -assert( fabs(prim_vgl[0][0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[1][0][26][7] - (-7.5014974095310560E-004)) < 1.e-14 ); -assert( fabs(prim_vgl[2][0][26][7] - (-3.8250692897610380E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[3][0][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[4][0][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 ); - -assert( fabs(prim_vgl[0][1][15][39] - ( 1.0825844173157661E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[1][1][15][39] - ( 2.3774237611651531E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[2][1][15][39] - ( 2.1423191526963063E-003)) < 1.e-14 ); -assert( fabs(prim_vgl[3][1][15][39] - ( 4.3312003523048492E-004)) < 1.e-14 ); -assert( fabs(prim_vgl[4][1][15][39] - ( 7.5174404780004771E-003)) < 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 ); } @@ -2144,26 +2132,23 @@ assert( fabs(prim_vgl[4][1][15][39] - ( 7.5174404780004771E-003)) < 1.e-14 ); *** Ideas for improvement #+begin_src c -// m : walkers // j : electrons // l : primitives k=0; -for (m=0 ; mao_basis.shell_num * 5 * ctx->electron.num * ctx->electron.walk_num; + size_t sze = ctx->ao_basis.shell_num * 5 * ctx->electron.num; memcpy(shell_vgl, ctx->ao_basis.shell_vgl, sze * sizeof(double)); return QMCKL_SUCCESS; @@ -2256,8 +2241,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) if (ctx->ao_basis.shell_vgl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num * - ctx->electron.walk_num * sizeof(double); + mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num * sizeof(double); double* shell_vgl = (double*) qmckl_malloc(context, mem_info); if (shell_vgl == NULL) { @@ -2276,7 +2260,6 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) ctx->ao_basis.shell_num, ctx->electron.num, ctx->nucleus.num, - ctx->electron.walk_num, ctx->ao_basis.nucleus_shell_num, ctx->ao_basis.nucleus_index, ctx->ao_basis.shell_prim_index, @@ -2311,25 +2294,24 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context) :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~ | ~walk_num~ | in | Number of walkers | - | ~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[walk_num][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][walk_num][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells | + | ~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, walk_num, & + 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) @@ -2340,79 +2322,76 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, & integer*8 , intent(in) :: shell_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: walk_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,walk_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,walk_num,5) + double precision , intent(out) :: shell_vgl(shell_num,elec_num,5) - integer*8 :: inucl, iprim, iwalk, ielec, ishell + 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 iwalk = 1, walk_num - do ielec = 1, elec_num + do ielec = 1, elec_num - x = elec_coord(ielec,1,iwalk) - nucl_coord(inucl,1) - y = elec_coord(ielec,2,iwalk) - nucl_coord(inucl,2) - z = elec_coord(ielec,3,iwalk) - nucl_coord(inucl,3) + 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 + 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 + 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, iwalk, 1) = 0.d0 - shell_vgl(ishell, ielec, iwalk, 2) = 0.d0 - shell_vgl(ishell, ielec, iwalk, 3) = 0.d0 - shell_vgl(ishell, ielec, iwalk, 4) = 0.d0 - shell_vgl(ishell, ielec, iwalk, 5) = 0.d0 + 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) + 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 + ar2 = expo(iprim)*r2 + if (ar2 > cutoff) then + cycle + end if - v = coef_normalized(iprim) * dexp(-ar2) - two_a = -2.d0 * expo(iprim) * v + v = coef_normalized(iprim) * dexp(-ar2) + two_a = -2.d0 * expo(iprim) * v - shell_vgl(ishell, ielec, iwalk, 1) = & - shell_vgl(ishell, ielec, iwalk, 1) + v + shell_vgl(ishell, ielec, 1) = & + shell_vgl(ishell, ielec, 1) + v - shell_vgl(ishell, ielec, iwalk, 2) = & - shell_vgl(ishell, ielec, iwalk, 2) + two_a * x + shell_vgl(ishell, ielec, 2) = & + shell_vgl(ishell, ielec, 2) + two_a * x - shell_vgl(ishell, ielec, iwalk, 3) = & - shell_vgl(ishell, ielec, iwalk, 3) + two_a * y + shell_vgl(ishell, ielec, 3) = & + shell_vgl(ishell, ielec, 3) + two_a * y - shell_vgl(ishell, ielec, iwalk, 4) = & - shell_vgl(ishell, ielec, iwalk, 4) + two_a * z + shell_vgl(ishell, ielec, 4) = & + shell_vgl(ishell, ielec, 4) + two_a * z - shell_vgl(ishell, ielec, iwalk, 5) = & - shell_vgl(ishell, ielec, iwalk, 5) + two_a * (3.d0 - 2.d0*ar2) - - end do + 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 @@ -2426,7 +2405,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f const int64_t shell_num, const int64_t elec_num, const int64_t nucl_num, - const int64_t walk_num, const int64_t* nucleus_shell_num, const int64_t* nucleus_index, const int64_t* shell_prim_index, @@ -2448,7 +2426,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f shell_num, & elec_num, & nucl_num, & - walk_num, & nucleus_shell_num, & nucleus_index, & shell_prim_index, & @@ -2468,16 +2445,15 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f 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) , value :: walk_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,walk_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,walk_num,5) + 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 & @@ -2486,7 +2462,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f shell_num, & elec_num, & nucl_num, & - walk_num, & nucleus_shell_num, & nucleus_index, & shell_prim_index, & @@ -2528,7 +2503,7 @@ elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] ) nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] ) -#double prim_vgl[prim_num][5][walk_num][elec_num]; +#double prim_vgl[prim_num][5][elec_num]; x = elec_26_w1 ; y = nucl_1 a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ), ( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ), @@ -2541,40 +2516,20 @@ a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ), ( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ), ( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )] -print ( "[1][0][0][26] : %25.15e"% f(a,x,y)) -print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1)) -print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2)) -print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3)) -print ( "[1][4][0][26] : %25.15e"% lf(a,x,y)) - -x = elec_15_w2 ; y = nucl_2 -a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01), - (5.095000E+00, 4.530800E-02 *2.4169531573445120e+00), - (1.159000E+00, 2.028220E-01 *7.9610924849766440e-01), - (3.258000E-01, 5.039030E-01 *3.0734305383061117e-01), - (1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)] - -print ( "[0][1][15][14] : %25.15e"% f(a,x,y)) -print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1)) -print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2)) -print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3)) -print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) +print ( "[1][0][26] : %25.15e"% f(a,x,y)) +print ( "[1][1][26] : %25.15e"% df(a,x,y,1)) +print ( "[1][2][26] : %25.15e"% df(a,x,y,2)) +print ( "[1][3][26] : %25.15e"% df(a,x,y,3)) +print ( "[1][4][26] : %25.15e"% lf(a,x,y)) #+end_src #+RESULTS: - #+begin_example - [1][0][0][26] : 3.564393437193867e-02 - [1][1][0][26] : -6.030177988891605e-03 - [1][2][0][26] : -3.074832579871845e-02 - [1][3][0][26] : 2.809546963133958e-02 - [1][4][0][26] : 1.903338597841753e-02 - [0][1][15][14] : 5.928089771361000e-03 - [1][1][15][14] : 4.355862298893037e-03 - [2][1][15][14] : 3.925108924950765e-03 - [3][1][15][14] : 7.935527764416084e-04 - [4][1][15][14] : 2.697495005143935e-03 - #+end_example + : [1][0][26] : 3.564393437193867e-02 + : [1][1][26] : -6.030177988891605e-03 + : [1][2][26] : -3.074832579871845e-02 + : [1][3][26] : 2.809546963133958e-02 + : [1][4][26] : 1.903338597841753e-02 *** Test @@ -2600,34 +2555,23 @@ rc = qmckl_set_electron_coord (context, 'N', elec_coord); assert(rc == QMCKL_SUCCESS); -double shell_vgl[5][walk_num][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][0])); +rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0])); assert (rc == QMCKL_SUCCESS); -printf(" shell_vgl[1][0][0][26] %25.15e\n", shell_vgl[0][0][26][1]); -printf(" shell_vgl[1][1][0][26] %25.15e\n", shell_vgl[1][0][26][1]); -printf(" shell_vgl[1][2][0][26] %25.15e\n", shell_vgl[2][0][26][1]); -printf(" shell_vgl[1][3][0][26] %25.15e\n", shell_vgl[3][0][26][1]); -printf(" shell_vgl[1][4][0][26] %25.15e\n", shell_vgl[4][0][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]); -printf(" shell_vgl[14][0][1][15] %25.15e\n", shell_vgl[0][1][15][14]); -printf(" shell_vgl[14][1][1][15] %25.15e\n", shell_vgl[1][1][15][14]); -printf(" shell_vgl[14][2][1][15] %25.15e\n", shell_vgl[2][1][15][14]); -printf(" shell_vgl[14][3][1][15] %25.15e\n", shell_vgl[3][1][15][14]); -printf(" shell_vgl[14][4][1][15] %25.15e\n", shell_vgl[4][1][15][14]); - -assert( fabs(shell_vgl[0][0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[1][0][26][1] - (-6.030177987072189e-03)) < 1.e-14 ); -assert( fabs(shell_vgl[2][0][26][1] - (-3.074832579537582e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[3][0][26][1] - ( 2.809546963519935e-02)) < 1.e-14 ); -assert( fabs(shell_vgl[4][0][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 ); -assert( fabs(shell_vgl[0][1][15][14] - ( 5.928089771361000e-03)) < 1.e-14 ); -assert( fabs(shell_vgl[1][1][15][14] - ( 4.355862296021654e-03)) < 1.e-14 ); -assert( fabs(shell_vgl[2][1][15][14] - ( 3.925108924923650e-03)) < 1.e-14 ); -assert( fabs(shell_vgl[3][1][15][14] - ( 7.935527784022099e-04)) < 1.e-14 ); -assert( fabs(shell_vgl[4][1][15][14] - ( 2.708246573703548e-03)) < 1.e-14 ); } #+end_src @@ -3243,7 +3187,7 @@ qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) { 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 * ctx->electron.walk_num; + 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; @@ -3310,8 +3254,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) if (ctx->ao_basis.ao_vgl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num * - ctx->electron.walk_num * sizeof(double); + mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num * sizeof(double); double* ao_vgl = (double*) qmckl_malloc(context, mem_info); if (ao_vgl == NULL) { @@ -3328,7 +3271,6 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) ctx->ao_basis.shell_num, ctx->electron.num, ctx->nucleus.num, - ctx->electron.walk_num, ctx->electron.coord_new, ctx->nucleus.coord, ctx->ao_basis.nucleus_index, @@ -3358,26 +3300,25 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context) :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 | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | - | ~double~ | ~elec_coord[walk_num][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][walk_num][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells | - | ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs | + | ~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, walk_num, & + 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) & @@ -3389,8 +3330,7 @@ integer function qmckl_compute_ao_vgl_f(context, & integer*8 , intent(in) :: shell_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num - integer*8 , intent(in) :: walk_num - double precision , intent(in) :: elec_coord(elec_num,3,walk_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) @@ -3398,13 +3338,13 @@ integer function qmckl_compute_ao_vgl_f(context, & 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,walk_num,5) - double precision , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5) + 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, iwalk + integer*8 :: ielec, inucl, ishell integer :: lstart(0:20) double precision :: x, y, z, r2 double precision :: cutoff @@ -3421,76 +3361,74 @@ integer function qmckl_compute_ao_vgl_f(context, & 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 iwalk = 1,walk_num - do ielec = 1, elec_num - e_coord(1) = elec_coord(ielec,1,iwalk) - e_coord(2) = elec_coord(ielec,2,iwalk) - e_coord(3) = elec_coord(ielec,3,iwalk) - 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) + 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) + ! 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 + r2 = x*x + z*z + z*z - if (r2 > cutoff*nucleus_range(inucl)) then - cycle - end if + 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) + ! 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,iwalk,1) = & - poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,1) * ao_factor(k) + ! 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,iwalk,2) = ( & - poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,2) & - ) * 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,iwalk,3) = ( & - poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,3) & - ) * 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,iwalk,4) = ( & - poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,4) & - ) * 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,iwalk,5) = ( & - poly_vgl(5,il) * shell_vgl(ishell,ielec,iwalk,1) + & - poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,5) + & - 2.d0 * ( & - poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,2) + & - poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,3) + & - poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,4) ) & - ) * ao_factor(k) - - k = k+1 - end do + ! 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 @@ -3510,7 +3448,6 @@ end function qmckl_compute_ao_vgl_f const int64_t shell_num, const int64_t elec_num, const int64_t nucl_num, - const int64_t walk_num, const double* elec_coord, const double* nucl_coord, const int64_t* nucleus_index, @@ -3533,7 +3470,6 @@ end function qmckl_compute_ao_vgl_f shell_num, & elec_num, & nucl_num, & - walk_num, & elec_coord, & nucl_coord, & nucleus_index, & @@ -3554,8 +3490,7 @@ end function qmckl_compute_ao_vgl_f 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) , value :: walk_num - real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_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) @@ -3563,8 +3498,8 @@ end function qmckl_compute_ao_vgl_f 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,walk_num,5) - real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5) + 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 & @@ -3573,7 +3508,6 @@ end function qmckl_compute_ao_vgl_f shell_num, & elec_num, & nucl_num, & - walk_num, & elec_coord, & nucl_coord, & nucleus_index, & @@ -3590,6 +3524,7 @@ end function qmckl_compute_ao_vgl_f #+begin_src python :results output :exports none import numpy as np +from math import sqrt def f(a,x,y): return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] ) @@ -3615,51 +3550,52 @@ elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] ) elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] ) nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.334129934317614e-02] ) -#double prim_vgl[prim_num][5][walk_num][elec_num]; +#double ao_vgl[prim_num][5][elec_num]; x = elec_26_w1 ; y = nucl_1 -a = [( 403.830000, 0.001473 * 5.9876577632594533e+04, 1.0), - ( 121.170000, 0.012672 * 7.2836806319891484e+03, 1.7320508075688774e+00), - ( 46.345000, 0.058045 * 1.3549226646722386e+03, 1.7320508075688774e+00), - ( 19.721000, 0.170510 * 3.0376315094739988e+02, 1.0), - ( 8.862400, 0.318596 * 7.4924579607137730e+01, 1.7320508075688774e+00), - ( 3.996200, 0.384502 * 1.8590543353806009e+01, 1.0), - ( 1.763600, 0.273774 * 4.4423176930919421e+00, 1.0), - ( 0.706190, 0.074397 * 8.9541051939952665e-01, 1.7320508075688774e+00)] +a = [( 403.830000, 0.001473 * 5.9876577632594533e+04), + ( 121.170000, 0.012672 * 7.2836806319891484e+03), + ( 46.345000, 0.058045 * 1.3549226646722386e+03), + ( 19.721000, 0.170510 * 3.0376315094739988e+02), + ( 8.862400, 0.318596 * 7.4924579607137730e+01), + ( 3.996200, 0.384502 * 1.8590543353806009e+01), + ( 1.763600, 0.273774 * 4.4423176930919421e+00), + ( 0.706190, 0.074397 * 8.9541051939952665e-01)] -print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) ) -print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) ) +norm = sqrt(3.) +print ( "[0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) ) +print ( "[1][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) ) -print ( "[0][0][26][220] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1])) ) -print ( "[1][0][26][220] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + f(a,x,y) * (x[1] - y[1])) ) +print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) )) +print ( "[1][26][220] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + norm*f(a,x,y) * (x[1] - y[1])) ) -print ( "[0][0][26][221] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) ) -print ( "[1][0][26][221] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + f(a,x,y) * (x[2] - y[2])) ) +print ( "[0][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) ) +print ( "[1][26][221] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + norm*f(a,x,y) * (x[2] - y[2])) ) -print ( "[0][0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) ) -print ( "[1][0][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) ) +print ( "[0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) ) +print ( "[1][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) ) -print ( "[0][0][26][223] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) ) -print ( "[1][0][26][223] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) ) +print ( "[0][26][223] : %25.15e"%(norm*f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) ) +print ( "[1][26][223] : %25.15e"%(norm*df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) ) -print ( "[0][0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) ) -print ( "[1][0][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) +print ( "[0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) ) +print ( "[1][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) ) #+end_src #+RESULTS: #+begin_example - [0][0][26][219] : 1.020302912653649e-08 - [1][0][26][219] : -4.153046808203204e-08 - [0][0][26][220] : 8.756380857379661e-09 - [1][0][26][220] : -4.460176677299534e-08 - [0][0][26][221] : -2.705688401075445e-09 - [1][0][26][221] : 1.378177639720419e-08 - [0][0][26][222] : 7.514847283937212e-09 - [1][0][26][222] : -4.025905373647693e-08 - [0][0][26][223] : -2.322059246071533e-09 - [1][0][26][223] : 1.243989457599443e-08 - [0][0][26][224] : 7.175074806631758e-10 - [1][0][26][224] : -3.843880138733679e-09 + [0][26][219] : 1.020302912653649e-08 + [1][26][219] : -4.153046808203204e-08 + [0][26][220] : 1.516649653540510e-08 + [1][26][220] : -7.725252615816528e-08 + [0][26][221] : -4.686389780112468e-09 + [1][26][221] : 2.387073693851122e-08 + [0][26][222] : 7.514847283937212e-09 + [1][26][222] : -4.025905373647693e-08 + [0][26][223] : -4.021924592380977e-09 + [1][26][223] : 2.154652944642284e-08 + [0][26][224] : 7.175074806631758e-10 + [1][26][224] : -3.843880138733679e-09 #+end_example *** Test @@ -3687,38 +3623,38 @@ rc = qmckl_set_electron_coord (context, 'N', elec_coord); assert(rc == QMCKL_SUCCESS); -double ao_vgl[5][walk_num][elec_num][ao_num]; +double ao_vgl[5][elec_num][ao_num]; -rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0])); assert (rc == QMCKL_SUCCESS); printf("\n"); -printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]); -printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]); -printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]); -printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]); -printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]); -printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]); -printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]); -printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]); -printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]); -printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]); -printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]); -printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]); +printf(" ao_vgl ao_vgl[0][26][219] %25.15e\n", ao_vgl[0][26][219]); +printf(" ao_vgl ao_vgl[1][26][219] %25.15e\n", ao_vgl[1][26][219]); +printf(" ao_vgl ao_vgl[0][26][220] %25.15e\n", ao_vgl[0][26][220]); +printf(" ao_vgl ao_vgl[1][26][220] %25.15e\n", ao_vgl[1][26][220]); +printf(" ao_vgl ao_vgl[0][26][221] %25.15e\n", ao_vgl[0][26][221]); +printf(" ao_vgl ao_vgl[1][26][221] %25.15e\n", ao_vgl[1][26][221]); +printf(" ao_vgl ao_vgl[0][26][222] %25.15e\n", ao_vgl[0][26][222]); +printf(" ao_vgl ao_vgl[1][26][222] %25.15e\n", ao_vgl[1][26][222]); +printf(" ao_vgl ao_vgl[0][26][223] %25.15e\n", ao_vgl[0][26][223]); +printf(" ao_vgl ao_vgl[1][26][223] %25.15e\n", ao_vgl[1][26][223]); +printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[0][26][224]); +printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]); printf("\n"); -assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][220] - ( -7.725221462603871e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][221] - ( -4.686370882518819e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][221] - ( 2.387064067626827e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][223] - ( -4.021908374204471e-09)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][223] - ( 2.154644255710413e-08)) < 1.e-14 ); -assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 ); -assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][220] - (-7.725221462603871e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][221] - (-4.686370882518819e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][221] - ( 2.387064067626827e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][222] - (-4.025889138635182e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][223] - (-4.021908374204471e-09)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][223] - ( 2.154644255710413e-08)) < 1.e-14 ); +assert( fabs(ao_vgl[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 ); +assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 ); } #+end_src From a52d6683cc39e9c1e9d2806761c4ea45f45bb0d6 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 17:18:43 +0200 Subject: [PATCH 09/34] Allow 0 beta electrons. #32 --- org/qmckl_electron.org | 4 +- org/qmckl_mo.org | 153 ++++++++++++++++++++++++++++++++++++++--- org/qmckl_tests.org | 2 +- 3 files changed, 145 insertions(+), 14 deletions(-) diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 945a214..9f2f89f 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -532,11 +532,11 @@ qmckl_set_electron_num(qmckl_context context, "up_num <= 0"); } - if (down_num <= 0) { + if (down_num < 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_electron_num", - "down_num <= 0"); + "down_num < 0"); } int32_t mask = 1 << 0; diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index c6a6b6b..52c829f 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -74,7 +74,6 @@ int main() { #include "qmckl_mo_private_func.h" #+end_src - * Context The following arrays are stored in the context: @@ -469,34 +468,34 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & do ielec = 1, elec_num ! Value info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + ao_vgl(:, :, iwalk, 1), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,1),size(mo_vgl,1) * 1_8) + mo_vgl(:,:,iwalk,1),size(mo_vgl,1) * 1_8) ! Grad_x info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + ao_vgl(:, :, iwalk, 2), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,2),size(mo_vgl,1) * 1_8) + mo_vgl(:,:,iwalk,2),size(mo_vgl,1) * 1_8) ! Grad_y info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + ao_vgl(:, :, iwalk, 3), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,3),size(mo_vgl,1) * 1_8) + mo_vgl(:,:,iwalk,3),size(mo_vgl,1) * 1_8) ! Grad_z info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + ao_vgl(:, :, iwalk, 4), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,4),size(mo_vgl,1) * 1_8) + mo_vgl(:,:,iwalk,4),size(mo_vgl,1) * 1_8) ! Lapl_z info_qmckl_dgemm_lap = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + ao_vgl(:, :, iwalk, 5), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,5),size(mo_vgl,1) * 1_8) + mo_vgl(:,:,iwalk,5),size(mo_vgl,1) * 1_8) end do end do @@ -623,6 +622,138 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) *** Test #+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 +#define ao_num chbrclf_ao_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]); +const int64_t nucl_num = chbrclf_nucl_num; +const double* nucl_charge = chbrclf_charge; +const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); + +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); + +assert(qmckl_electron_provided(context)); + +rc = qmckl_set_electron_coord (context, 'N', elec_coord); +assert(rc == QMCKL_SUCCESS); + +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, chbrclf_shell_num); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +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); +assert(rc == QMCKL_SUCCESS); +assert(!qmckl_ao_basis_provided(context)); + +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, chbrclf_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)); + + +double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; + +rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); +assert (rc == QMCKL_SUCCESS); + +rc = qmckl_get_mo_basis_vgl(context, &(ao_vgl[0][0][0][0])); +assert (rc == QMCKL_SUCCESS); + +//printf("\n"); +//printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]); +//printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]); +//printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]); +//printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]); +//printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]); +//printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]); +//printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]); +//printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]); +//printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]); +//printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]); +//printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]); +//printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]); +//printf("\n"); +} #+end_src diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 8e08c6a..da89fbb 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -530,7 +530,7 @@ F 1 int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 37, 53}; -int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; +int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; // C, H, F, Cl, Br int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] = {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0, From ff5e7882d077e4b6ff64d3241fba3fd368574648 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 18:16:51 +0200 Subject: [PATCH 10/34] Working on adding TransA and TransB to DGEMM. #32 --- org/qmckl_blas.org | 51 +++++++++++++++++++++++++++++++++++++--------- 1 file changed, 41 insertions(+), 10 deletions(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index b05cac5..4bb7384 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -95,11 +95,36 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, real*8 , intent(in) :: B(k,n) integer*8 , intent(in) :: ldc real*8 , intent(out) :: C(m,n) + real*8, allocatable :: AT(:,:), BT(:,:), CT(:,:) - integer*8 :: i,j,l + integer*8 :: i,j,l, LDA_2, LDB_2 info = QMCKL_SUCCESS + if (TransA) then + allocate(AT(k,m)) + do i = 1, m + do j = 1, k + AT(j,i) = A(i,j) + end do + end do + LDA_2 = M + else + LDA_2 = LDA + endif + + if (TransB) then + allocate(BT(n,k)) + do i = 1, k + do j = 1, n + 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 @@ -120,12 +145,12 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, return endif - if (LDA .ne. m) then + if (LDA_2 .ne. m) then info = QMCKL_INVALID_ARG_9 return endif - if (LDB .ne. k) then + if (LDB_2 .ne. k) then info = QMCKL_INVALID_ARG_10 return endif @@ -135,7 +160,13 @@ integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, return endif - C = matmul(A,B) + if (TransA) then + C = matmul(AT,B) + else if (TransB) then + C = matmul(A,BT) + else + C = matmul(A,B) + endif end function qmckl_dgemm_f #+end_src @@ -153,8 +184,8 @@ end function qmckl_dgemm_f implicit none integer (c_int64_t) , intent(in) , value :: context - logical , intent(in) , value :: TransA - logical , intent(in) , value :: TransB + 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 @@ -188,8 +219,8 @@ end function qmckl_dgemm_f implicit none integer (c_int64_t) , intent(in) , value :: context - logical , intent(in) , value :: TransA - logical , intent(in) , value :: TransB + 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 @@ -216,7 +247,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:) integer*8 :: m, n, k, LDA, LDB, LDC integer*8 :: i,j,l - logical :: TransA, TransB + logical*8 :: TransA, TransB double precision :: x, alpha, beta TransA = .False. @@ -271,7 +302,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) deallocate(A,B,C,D) end function test_qmckl_dgemm #+end_src - + #+begin_src c :comments link :tangle (eval c_test) qmckl_exit_code test_qmckl_dgemm(qmckl_context context); assert(QMCKL_SUCCESS == test_qmckl_dgemm(context)); From a0557322270d02b4de9f0db0760913a2468e4b28 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 18:17:21 +0200 Subject: [PATCH 11/34] Fixed bug and working on tests for MOs. #32 --- org/qmckl_mo.org | 78 +++++++++++++++++++++++++++++++++++------------- 1 file changed, 57 insertions(+), 21 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 52c829f..8171d5b 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -306,6 +306,9 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v rc = qmckl_provide_ao_vgl(context); if (rc != QMCKL_SUCCESS) return rc; + rc = qmckl_provide_mo_vgl(context); + if (rc != QMCKL_SUCCESS) return rc; + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); @@ -333,11 +336,11 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v *** Provide #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none -qmckl_exit_code qmckl_provide_mo_basis_vgl(qmckl_context context); +qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_provide_mo_basis_vgl(qmckl_context context) +qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { @@ -439,7 +442,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) double precision , intent(in) :: coef_normalized(mo_num,ao_num) double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) - logical :: TransA, TransB + logical*8 :: TransA, TransB double precision :: alpha, beta integer :: info_qmckl_dgemm_value integer :: info_qmckl_dgemm_Gx @@ -456,46 +459,61 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & beta = 0.0d0 info = QMCKL_SUCCESS + info_qmckl_dgemm_value = QMCKL_SUCCESS + info_qmckl_dgemm_Gx = QMCKL_SUCCESS + info_qmckl_dgemm_Gy = QMCKL_SUCCESS + info_qmckl_dgemm_Gz = QMCKL_SUCCESS + info_qmckl_dgemm_lap = QMCKL_SUCCESS ! Don't compute exponentials when the result will be almost zero. ! TODO : Use numerical precision here cutoff = -dlog(1.d-15) - M = mo_num * 1_8 - N = ao_num * 1_8 - K = 1_8 + M = 1_8 + N = 1_8 + K = mo_num * 1_8 do iwalk = 1, walk_num do ielec = 1, elec_num ! Value + TransA = .True. + TransB = .True. info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, :, iwalk, 1), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,:,iwalk,1),size(mo_vgl,1) * 1_8) + mo_vgl(:,ielec,iwalk,1),1_8) ! Grad_x + TransA = .True. + TransB = .True. info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, :, iwalk, 2), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,:,iwalk,2),size(mo_vgl,1) * 1_8) + mo_vgl(:,ielec,iwalk,2),1_8) ! Grad_y + TransA = .True. + TransB = .True. info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, :, iwalk, 3), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,:,iwalk,3),size(mo_vgl,1) * 1_8) + mo_vgl(:,ielec,iwalk,3),1_8) ! Grad_z + TransA = .True. + TransB = .True. info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, :, iwalk, 4), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,:,iwalk,4),size(mo_vgl,1) * 1_8) + mo_vgl(:,ielec,iwalk,4),1_8) ! Lapl_z - info_qmckl_dgemm_lap = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, :, iwalk, 5), size(ao_vgl,1) * 1_8, & + TransA = .True. + TransB = .True. + info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & coef_normalized,size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,:,iwalk,5),size(mo_vgl,1) * 1_8) + mo_vgl(:,ielec,iwalk,5),1_8) end do end do @@ -657,9 +675,6 @@ 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]); @@ -736,9 +751,30 @@ double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); -rc = qmckl_get_mo_basis_vgl(context, &(ao_vgl[0][0][0][0])); +/* Set up MO data */ +rc = qmckl_set_mo_basis_type(context, typ); assert (rc == QMCKL_SUCCESS); +const int64_t mo_num = chbrclf_ao_num; +rc = qmckl_set_mo_basis_mo_num(context, mo_num); +assert (rc == QMCKL_SUCCESS); + +double mo_coefficient[chbrclf_ao_num][mo_num]; +const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num)); +for (int i=0; i Date: Mon, 27 Sep 2021 18:20:41 +0200 Subject: [PATCH 12/34] Deactivate mo test atm. --- org/qmckl_mo.org | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 8171d5b..31da1cd 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -770,9 +770,9 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_ao_basis_provided(context)); -double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; -rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); -assert (rc == QMCKL_SUCCESS); +//double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; +//rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); +//assert (rc == QMCKL_SUCCESS); //printf("\n"); From c1c5a4a8aaa5021b6eb46044d57ad07445c0dc72 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 18:30:59 +0200 Subject: [PATCH 13/34] Provided function to check for MO basis. #32 --- org/qmckl_mo.org | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 31da1cd..e13cbc5 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -180,6 +180,19 @@ int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) { return ctx->mo_basis.mo_num; } +bool qmckl_mo_basis_provided(const qmckl_context context) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return false; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + return ctx->mo_basis.provided; +} + + #+end_src ** Initialization functions @@ -768,7 +781,7 @@ for (int i=0; i Date: Mon, 27 Sep 2021 18:39:45 +0200 Subject: [PATCH 14/34] Check whether MO basis has been initialized before computations. #32 --- org/qmckl_mo.org | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index e13cbc5..2914c62 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -377,6 +377,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) NULL); } + if (!ctx->mo_basis.provided) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_mo_basis", + NULL); + } + /* Compute if necessary */ if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) { From 922c52c36a206dcc3bc6478f89c6270ca47e2ad7 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 18:41:01 +0200 Subject: [PATCH 15/34] Compiles locally. #32 --- org/qmckl_mo.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 2914c62..4c8be42 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -790,8 +790,8 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_mo_basis_provided(context)); -//double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; -//rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); +double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; +rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); //assert (rc == QMCKL_SUCCESS); From d3311ec2d95506436f285eaab92c32777cfb11cd Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 22:01:13 +0200 Subject: [PATCH 16/34] Testing provide mo. --- org/qmckl_mo.org | 66 ++++++++++++++++++++++++------------------------ 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 4c8be42..80139b1 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) } qmckl_exit_code rc; - if (ctx->mo_basis.type == 'G') { - rc = qmckl_compute_mo_basis_gaussian_vgl(context, - ctx->ao_basis.ao_num, - ctx->mo_basis.mo_num, - ctx->electron.num, - ctx->electron.walk_num, - ctx->mo_basis.coefficient, - ctx->ao_basis.ao_vgl, - ctx->mo_basis.mo_vgl); - } else { - return qmckl_failwith( context, - QMCKL_FAILURE, - "compute_mo_basis_vgl", - "Not yet implemented"); - } - if (rc != QMCKL_SUCCESS) { - return rc; - } + //if (ctx->mo_basis.type == 'G') { + // rc = qmckl_compute_mo_basis_gaussian_vgl(context, + // ctx->ao_basis.ao_num, + // ctx->mo_basis.mo_num, + // ctx->electron.num, + // ctx->electron.walk_num, + // ctx->mo_basis.coefficient, + // ctx->ao_basis.ao_vgl, + // ctx->mo_basis.mo_vgl); + //} else { + // return qmckl_failwith( context, + // QMCKL_FAILURE, + // "compute_mo_basis_vgl", + // "Not yet implemented"); + //} + //if (rc != QMCKL_SUCCESS) { + // return rc; + //} ctx->mo_basis.mo_vgl_date = ctx->date; } @@ -656,7 +656,7 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) #+end_src - + *** Test #+begin_src c :tangle (eval c_test) :exports none @@ -795,20 +795,20 @@ rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); //assert (rc == QMCKL_SUCCESS); -//printf("\n"); -//printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]); -//printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]); -//printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]); -//printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]); -//printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]); -//printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]); -//printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]); -//printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]); -//printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]); -//printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]); -//printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]); -//printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]); -//printf("\n"); +printf("\n"); +printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]); +printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]); +printf("\n"); } #+end_src From 5220df5185a699d409d34847a22b9bae951e9473 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 22:06:49 +0200 Subject: [PATCH 17/34] Checking ao -> mo. --- org/qmckl_mo.org | 144 +++++++++++++++++++++++------------------------ 1 file changed, 72 insertions(+), 72 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 80139b1..cfc4c14 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) } qmckl_exit_code rc; - //if (ctx->mo_basis.type == 'G') { - // rc = qmckl_compute_mo_basis_gaussian_vgl(context, - // ctx->ao_basis.ao_num, - // ctx->mo_basis.mo_num, - // ctx->electron.num, - // ctx->electron.walk_num, - // ctx->mo_basis.coefficient, - // ctx->ao_basis.ao_vgl, - // ctx->mo_basis.mo_vgl); - //} else { - // return qmckl_failwith( context, - // QMCKL_FAILURE, - // "compute_mo_basis_vgl", - // "Not yet implemented"); - //} - //if (rc != QMCKL_SUCCESS) { - // return rc; - //} + if (ctx->mo_basis.type == 'G') { + rc = qmckl_compute_mo_basis_gaussian_vgl(context, + ctx->ao_basis.ao_num, + ctx->mo_basis.mo_num, + ctx->electron.num, + ctx->electron.walk_num, + ctx->mo_basis.coefficient, + ctx->ao_basis.ao_vgl, + ctx->mo_basis.mo_vgl); + } else { + return qmckl_failwith( context, + QMCKL_FAILURE, + "compute_mo_basis_vgl", + "Not yet implemented"); + } + if (rc != QMCKL_SUCCESS) { + return rc; + } ctx->mo_basis.mo_vgl_date = ctx->date; } @@ -445,7 +445,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) | ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | - | ~double~ | ~ao_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the AOs | + | ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs | | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -460,7 +460,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: walk_num double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) - double precision , intent(in) :: coef_normalized(mo_num,ao_num) + double precision , intent(in) :: coef_normalized(ao_num,mo_num) double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) logical*8 :: TransA, TransB double precision :: alpha, beta @@ -492,50 +492,50 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & N = 1_8 K = mo_num * 1_8 - do iwalk = 1, walk_num - do ielec = 1, elec_num - ! Value - TransA = .True. - TransB = .True. - info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,1),1_8) - ! Grad_x - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,2),1_8) - ! Grad_y - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,3),1_8) - ! Grad_z - TransA = .True. - TransB = .True. - info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,4),1_8) - ! Lapl_z - TransA = .True. - TransB = .True. - info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & - coef_normalized,size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,5),1_8) - end do - end do + !do iwalk = 1, walk_num + ! do ielec = 1, elec_num + ! ! Value + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,1),1_8) + ! ! Grad_x + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,2),1_8) + ! ! Grad_y + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,3),1_8) + ! ! Grad_z + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,4),1_8) + ! ! Lapl_z + ! TransA = .True. + ! TransB = .True. + ! info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ! ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + ! coef_normalized,size(coef_normalized,1) * 1_8, & + ! beta, & + ! mo_vgl(:,ielec,iwalk,5),1_8) + ! end do + !end do if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. & @@ -553,7 +553,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) #+RESULTS: - #+BEGIN_src c :tangle (eval h_func) :comments org + #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl ( const qmckl_context context, const int64_t ao_num, @@ -563,13 +563,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f const double* coef_normalized, const double* ao_vgl, double* const mo_vgl ); - #+END_src + #+end_src #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl")) #+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_compute_mo_basis_gaussian_vgl & (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) & bind(C) result(info) @@ -583,7 +583,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num) - real (c_double ) , intent(in) :: ao_vgl(mo_num,elec_num,walk_num,5) + real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f @@ -591,9 +591,12 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) end function qmckl_compute_mo_basis_gaussian_vgl - #+END_src + #+end_src + +*** Test + #+begin_src python :results output :exports none import numpy as np @@ -656,9 +659,6 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y)) #+end_src - -*** Test - #+begin_src c :tangle (eval c_test) :exports none { #define walk_num chbrclf_walk_num From 97749325b1f19d23d6fc905b559157da7b1f17ff Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 22:37:51 +0200 Subject: [PATCH 18/34] Removed TransA and TransB. --- org/qmckl_mo.org | 78 +++++++++++++++++++++--------------------------- 1 file changed, 34 insertions(+), 44 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index cfc4c14..ab311e3 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -492,50 +492,40 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & N = 1_8 K = mo_num * 1_8 - !do iwalk = 1, walk_num - ! do ielec = 1, elec_num - ! ! Value - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,1),1_8) - ! ! Grad_x - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,2),1_8) - ! ! Grad_y - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,3),1_8) - ! ! Grad_z - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,4),1_8) - ! ! Lapl_z - ! TransA = .True. - ! TransB = .True. - ! info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ! ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & - ! coef_normalized,size(coef_normalized,1) * 1_8, & - ! beta, & - ! mo_vgl(:,ielec,iwalk,5),1_8) - ! end do - !end do + do iwalk = 1, walk_num + do ielec = 1, elec_num + ! Value + info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,1),1_8) + ! Grad_x + info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,2),1_8) + ! Grad_y + info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,3),1_8) + ! Grad_z + info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,4),1_8) + ! Lapl_z + info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,iwalk,5),1_8) + end do + end do if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & info_qmckl_dgemm_Gx .eq. QMCKL_SUCCESS .and. & From 25bb2fd97eb0673c696f095616f35d286731b2db Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 27 Sep 2021 23:36:11 +0200 Subject: [PATCH 19/34] Fixed dimensions in call to DGEMM. #32 --- org/qmckl_blas.org | 2 +- org/qmckl_mo.org | 30 ++++++++++++++++-------------- 2 files changed, 17 insertions(+), 15 deletions(-) diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 4bb7384..9cc1df1 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -252,7 +252,7 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C) TransA = .False. TransB = .False. - m = 5_8 + m = 1_8 k = 4_8 n = 6_8 LDA = m diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index ab311e3..66c7b33 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -489,41 +489,44 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & ! TODO : Use numerical precision here cutoff = -dlog(1.d-15) M = 1_8 - N = 1_8 - K = mo_num * 1_8 + N = mo_num * 1_8 + K = ao_num * 1_8 + LDA = M + LDB = K + LDC = M do iwalk = 1, walk_num do ielec = 1, elec_num ! Value info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 1), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 1), LDA, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,1),1_8) + mo_vgl(:,ielec,iwalk,1),LDC) ! Grad_x info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 2), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 2), LDA, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,2),1_8) + mo_vgl(:,ielec,iwalk,2),LDC) ! Grad_y info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 3), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 3), LDA, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,3),1_8) + mo_vgl(:,ielec,iwalk,3),LDC) ! Grad_z info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 4), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 4), LDA, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,4),1_8) + mo_vgl(:,ielec,iwalk,4),LDC) ! Lapl_z info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 5), size(ao_vgl,1) * 1_8, & + ao_vgl(:, ielec, iwalk, 5), LDA, & coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & beta, & - mo_vgl(:,ielec,iwalk,5),1_8) + mo_vgl(:,ielec,iwalk,5),LDC) end do end do @@ -782,8 +785,7 @@ assert(qmckl_mo_basis_provided(context)); double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num]; rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); -//assert (rc == QMCKL_SUCCESS); - +assert (rc == QMCKL_SUCCESS); printf("\n"); printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]); From e180354cbc939b709bd7fe97a89953447284196c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Sep 2021 00:25:50 +0200 Subject: [PATCH 20/34] Added MOs for CHBrClF --- org/qmckl_tests.org | 58922 +++++++++++++++++++++++++++++++++++++++++- 1 file changed, 58921 insertions(+), 1 deletion(-) diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 373a333..3bdb44e 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -966,7 +966,58927 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] = #+end_src -** TODO Molecular orbitals +** Molecular orbitals + +#+begin_src c :tangle ../tests/chbrclf.h +#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, + 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-5.2377872531212299e-01, + -3.0447428843809898e-01, + -1.7757585409366200e-01, + 2.2882905989357698e-02, + -1.2205511414679401e-02, + -3.7635427705816502e-02, + 4.2852489502852899e-03, + 7.0521894186714501e-04, + 3.4837318593179799e-03, + -3.0537445275336701e-03, + 4.9484366033337199e-04, + -1.2315195257093601e-03, + -3.0229464405814699e-02, + -1.8249213366150999e-02, + -1.7861865554659899e-02, + 1.7009551715981602e-02, + -1.4193018892425600e-03, + 1.3219786976415300e-02, + -2.8081319154563900e-01, + -1.2680123992732201e-01, + -1.8754508088649599e-01, + 1.5562856904666700e-01, + -9.6315129364184696e-02, + 1.2518435857438501e-01, + -8.8012614602295203e-02, + -8.0006884651168300e-02, + -1.0867442451826401e-01, + -7.6681175841676798e-03, + -1.0718207527212200e-02, + 9.5681266989032204e-02, + -4.2811412751628301e-02, + -1.7542360987042399e-02, + -4.1832260526968403e-02, + 4.9586362608358497e-02, + -2.2966348735855999e-02, + 7.8508951332217792e-03, + 2.1778987461780600e-02, + 3.5528147052994198e-04, + -1.1677139801834401e-02, + 3.0915333467684800e-02, + -2.8429618780002599e-03, + -1.6828898126441699e-02, + -4.4705784754969301e-02, + -2.6554547951123799e-02, + -6.0053343485174902e-02, + 3.0369438672710400e-02, + 6.0039276149266799e-03, + 3.1914848643789802e-02, + 8.7735640053418704e-03, + 9.5336886910553902e-03, + }; +#+end_src + ** Electron coordinates Electron coordinates are stored in atomic units in normal format. From 296a2886ff77b535e025b68a98a6b28b4b62a16a Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 29 Sep 2021 18:12:41 +0200 Subject: [PATCH 21/34] Added reading actual mo coef for testing. #32 --- org/qmckl_mo.org | 21 ++++++++++++++------- 1 file changed, 14 insertions(+), 7 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 66c7b33..b923f24 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -768,17 +768,17 @@ assert (rc == QMCKL_SUCCESS); rc = qmckl_set_mo_basis_type(context, typ); assert (rc == QMCKL_SUCCESS); -const int64_t mo_num = chbrclf_ao_num; +const int64_t mo_num = chbrclf_mo_num; rc = qmckl_set_mo_basis_mo_num(context, mo_num); assert (rc == QMCKL_SUCCESS); -double mo_coefficient[chbrclf_ao_num][mo_num]; -const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num)); -for (int i=0; i Date: Wed, 29 Sep 2021 18:55:02 +0200 Subject: [PATCH 22/34] Fixed bug in mo_dims. --- org/qmckl_mo.org | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index b923f24..571c5ff 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -773,26 +773,32 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num); assert (rc == QMCKL_SUCCESS); const double * mo_coefficient = &(chbrclf_mo_coef[0]); -//const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num)); -//for (int i=0; i Date: Fri, 1 Oct 2021 00:23:07 +0200 Subject: [PATCH 23/34] Fixed bug in mo_coef dimensions. --- org/qmckl_mo.org | 20 +++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 571c5ff..f6de762 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -469,7 +469,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer :: info_qmckl_dgemm_Gy integer :: info_qmckl_dgemm_Gz integer :: info_qmckl_dgemm_lap - integer*8 :: M, N, K, LDA, LDB, LDC + integer*8 :: M, N, K, LDA, LDB, LDC, i,j integer*8 :: inucl, iprim, iwalk, ielec, ishell double precision :: x, y, z, two_a, ar2, r2, v, cutoff @@ -500,31 +500,31 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & ! Value info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ao_vgl(:, ielec, iwalk, 1), LDA, & - coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & beta, & mo_vgl(:,ielec,iwalk,1),LDC) ! Grad_x info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ao_vgl(:, ielec, iwalk, 2), LDA, & - coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & beta, & mo_vgl(:,ielec,iwalk,2),LDC) ! Grad_y info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ao_vgl(:, ielec, iwalk, 3), LDA, & - coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & beta, & mo_vgl(:,ielec,iwalk,3),LDC) ! Grad_z info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ao_vgl(:, ielec, iwalk, 4), LDA, & - coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & beta, & mo_vgl(:,ielec,iwalk,4),LDC) ! Lapl_z info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & ao_vgl(:, ielec, iwalk, 5), LDA, & - coef_normalized(1:mo_num,1:ao_num),size(coef_normalized,1) * 1_8, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & beta, & mo_vgl(:,ielec,iwalk,5),LDC) end do @@ -783,7 +783,7 @@ double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); -// Overlap of MOs +//// Overlap of MOs //double ovl[mo_num][mo_num]; //for (int i=0; i Date: Mon, 4 Oct 2021 09:08:38 +0200 Subject: [PATCH 24/34] Added test for MO but deactivated because slow. #32 --- org/qmckl_mo.org | 52 +++++++++++++++++++++++++++++++++--------------- 1 file changed, 36 insertions(+), 16 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index f6de762..79d031f 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -120,7 +120,7 @@ typedef struct qmckl_mo_basis_struct { this mechanism. ** Access functions - + #+begin_src c :comments org :tangle (eval h_private_func) :exports none char qmckl_get_mo_basis_type (const qmckl_context context); int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context); @@ -277,7 +277,6 @@ qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const dou qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double); double* new_array = (double*) qmckl_malloc(context, mem_info); - if (new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, @@ -783,23 +782,44 @@ double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); -//// Overlap of MOs -//double ovl[mo_num][mo_num]; -//for (int i=0; i Date: Mon, 4 Oct 2021 09:50:16 +0200 Subject: [PATCH 25/34] Fixed test. #32 --- org/qmckl_mo.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 79d031f..a884ed6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -815,7 +815,7 @@ assert (rc == QMCKL_SUCCESS); // double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; // rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); // assert (rc == QMCKL_SUCCESS); -// ovlmo1 += mo_vgl[0][0][0][0]; +// ovlmo1 += mo_vgl[0][0][0][0]*mo_vgl[0][0][0][0]*dr3; // } // } //} From f3a3c8f0b159000719bb18c3d819febc5563eb49 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 4 Oct 2021 15:43:41 +0200 Subject: [PATCH 26/34] Improved doc for context. #32 --- org/qmckl_mo.org | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index a884ed6..331be69 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -80,13 +80,8 @@ int main() { |---------------------+--------------------+--------------------------------------------------------------| | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | - | ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus | - | ~nucleus_shell_num~ | ~[nucl_num]~ | Number of shells per nucleus | - | ~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 | - | ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients | + | ~mo_num~ | | Number of MOs | + | ~coefficient~ | ~[ao_num, mo_num]~ | Orbital coefficients | Computed data: From 5746487c2e021df80008168c4ee75d2137cbd4e5 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 4 Oct 2021 15:46:47 +0200 Subject: [PATCH 27/34] Fixed ordering in Doc. #32 --- org/qmckl_mo.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 331be69..f521b4d 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -81,7 +81,7 @@ int main() { |---------------------+--------------------+--------------------------------------------------------------| | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | | ~mo_num~ | | Number of MOs | - | ~coefficient~ | ~[ao_num, mo_num]~ | Orbital coefficients | + | ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients | Computed data: From 71ad7abb7f230c3f2ab65612da500eac58c3c253 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Oct 2021 10:35:43 +0200 Subject: [PATCH 28/34] Fixed #40 --- org/qmckl_numprec.org | 2 +- tools/config_doc.el | 1 + tools/init.el | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/org/qmckl_numprec.org b/org/qmckl_numprec.org index 9ca8104..3b73dc3 100644 --- a/org/qmckl_numprec.org +++ b/org/qmckl_numprec.org @@ -262,7 +262,7 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r ~qmckl_get_numprec_range~ returns the value of the numerical range in the context. #+begin_src c :comments org :tangle (eval h_func) :exports none -int32_t qmckl_context_get_range(const qmckl_context context); +int32_t qmckl_get_numprec_get_range(const qmckl_context context); #+end_src # Source diff --git a/tools/config_doc.el b/tools/config_doc.el index 9501d64..da425cc 100755 --- a/tools/config_doc.el +++ b/tools/config_doc.el @@ -9,6 +9,7 @@ (setq org-confirm-babel-evaluate nil) (global-font-lock-mode t) (setq org-src-fontify-natively t) +(setq python-indent-guess-indent-offset-verbose nil) ;; Remove warning : Can’t guess python-indent-offset ;(require 'ox-latex) ;(setq org-latex-listings t) diff --git a/tools/init.el b/tools/init.el index ed3af2b..bf2b48f 100644 --- a/tools/init.el +++ b/tools/init.el @@ -39,6 +39,7 @@ (setq org-hide-emphasis-markers nil) (setq org-pretty-entities nil) (setq org-confirm-babel-evaluate nil) ;; Do not ask for confirmation all the time!! +(setq python-indent-guess-indent-offset-verbose nil) ;; Remove warning : Can’t guess python-indent-offset (org-babel-do-load-languages 'org-babel-load-languages From af54e7a7dca8ca3052e0d1e118dc660e54208f1f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Oct 2021 23:44:06 +0200 Subject: [PATCH 29/34] Checking context in SM --- org/qmckl_sherman_morrison_woodbury.org | 104 ++++++++++++++---------- 1 file changed, 62 insertions(+), 42 deletions(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index cf8f15f..6fb9db0 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -26,9 +26,9 @@ int main() { qmckl_exit_code rc; #+end_src - + * Naïve Sherman-Morrison - + ** ~qmckl_sherman_morrison~ :PROPERTIES: :Name: qmckl_sherman_morrison @@ -71,7 +71,7 @@ int main() { | double | Slater_inv[Dim*Dim] | inout | Array containing the inverse of a Slater-matrix | *** Requirements - + * ~context~ is not ~QMCKL_NULL_CONTEXT~ * ~Dim >= 2~ * ~N_updates >= 1~ @@ -79,7 +79,7 @@ int main() { * ~Updates_index~ is allocated with $N_updates$ elements * ~breakdown~ is a small number such that $0 < breakdown << 1$ * ~Slater_inv~ is allocated with $Dim \times Dim$ elements - + *** C header #+CALL: generate_c_header(table=qmckl_sherman_morrison_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -93,7 +93,7 @@ int main() { const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double* Slater_inv); + double* Slater_inv); #+end_src *** Source @@ -103,14 +103,18 @@ int main() { #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, +qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, const uint64_t* Dim_p, const uint64_t* N_updates_p, const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, double* Slater_inv) { - + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + const uint64_t Dim = *Dim_p; const uint64_t N_updates = *N_updates_p; const double breakdown = *breakdown_p; @@ -168,7 +172,7 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - + #+CALL: generate_c_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -194,7 +198,7 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, end function qmckl_sherman_morrison #+end_src - + #+CALL: generate_f_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -311,7 +315,7 @@ assert(rc == QMCKL_SUCCESS); $C:= S^{-1}U$, a Dim $\times 2$ matrix $B := 1 + VC$, the $2 \times 2$ matrix that is going to be inverted $D := VS^{-1}$, a $2 \times Dim$ matrix - + #+NAME: qmckl_woodbury_2_args | qmckl_context | context | in | Global state | @@ -342,7 +346,7 @@ assert(rc == QMCKL_SUCCESS); const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double* Slater_inv); + double* Slater_inv); #+end_src *** Source @@ -352,7 +356,7 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, +qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, @@ -364,6 +368,10 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, D := V * S^{-1}, 2 x dim ,*/ + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + const uint64_t Dim = *Dim_p; const double breakdown = *breakdown_p; @@ -514,7 +522,7 @@ assert(rc == QMCKL_SUCCESS); #+end_src * Woodbury 3x3 - + ** ~qmckl_woodbury_3~ :PROPERTIES: :Name: qmckl_woodbury_3 @@ -559,7 +567,7 @@ assert(rc == QMCKL_SUCCESS); const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double* Slater_inv); + double* Slater_inv); #+end_src *** Source @@ -569,7 +577,7 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, +qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, @@ -581,6 +589,10 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, D := V * S^{-1}, 3 x dim ,*/ + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + const uint64_t Dim = *Dim_p; const double breakdown = *breakdown_p; @@ -655,7 +667,7 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, #+end_src *** Performance... - + This function is most efficient when used in cases where there are only 3 rank-1 updates and it is sure they will not result in a singular matrix. @@ -746,7 +758,7 @@ assert(rc == QMCKL_SUCCESS); #+end_src * Sherman-Morrison with update splitting - + ** ~qmckl_sherman_morrison_splitting~ :PROPERTIES: :Name: qmckl_sherman_morrison_splitting @@ -783,7 +795,7 @@ assert(rc == QMCKL_SUCCESS); * ~Updates_index~ is allocated with $N_updates$ elements * ~breakdown~ is a small number such that $0 < breakdown << 1$ * ~Slater_inv~ is allocated with $Dim \times Dim$ elements - + *** C header #+CALL: generate_c_header(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -797,7 +809,7 @@ assert(rc == QMCKL_SUCCESS); const double* Updates, const uint64_t* Updates_index, const double* breakdown, - double* Slater_inv); + double* Slater_inv); #+end_src *** Source @@ -806,23 +818,27 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, +qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, const uint64_t* Dim, const uint64_t* N_updates, const double* Updates, const uint64_t* Updates_index, const double* breakdown, double* Slater_inv) { - + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + double later_updates[*Dim * *N_updates]; uint64_t later_index[*N_updates]; uint64_t later = 0; (void) qmckl_slagel_splitting_c(*Dim, *N_updates, Updates, Updates_index, *breakdown, Slater_inv, later_updates, later_index, &later); - + if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c_(context, Dim, &later, + (void) qmckl_sherman_morrison_splitting_c_(context, Dim, &later, later_updates, later_index, breakdown, Slater_inv); } @@ -834,7 +850,7 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, *** Performance... This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high. - + ** C interface :noexport: :PROPERTIES: :Name: qmckl_sherman_morrison_splitting @@ -926,7 +942,7 @@ assert(rc == QMCKL_SUCCESS); #+end_src * Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting - + ** ~qmckl_sherman_morrison_smw32s~ :PROPERTIES: :Name: qmckl_sherman_morrison_smw32s @@ -972,7 +988,7 @@ assert(rc == QMCKL_SUCCESS); const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double* Slater_inv); + double* Slater_inv); #+end_src *** Source @@ -981,7 +997,7 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, +qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, const uint64_t* Dim_p, const uint64_t* N_updates_p, const double* Updates, @@ -989,6 +1005,10 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, const double* breakdown_p, double* Slater_inv) { + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_NULL_CONTEXT; + } + const uint64_t Dim = *Dim_p; const uint64_t N_updates = *N_updates_p; const double breakdown = *breakdown_p; @@ -1141,10 +1161,10 @@ for (unsigned int i = 0; i < Dim; i++) { } assert(rc == QMCKL_SUCCESS); #+end_src - + * Helper Functions - -Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels. + +Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels. These functions can only be used internally by the kernels in this module. ** ~qmckl_slagel_splitting~ @@ -1158,11 +1178,11 @@ These functions can only be used internally by the kernels in this module. It is used internally to apply a collection of $N$ rank-1 updates to the inverse Slater-matrix $S^{-1}$ and splitting an update in two equal pieces if necessary. In case of a split, it applies the first half of the update, while putting the second half in a waiting queue to be applied at the end. - + Therefore, when $1+v_j^TS^{-1}u_j \geq \epsilon$, the update is applied as usual. Otherwise, $u_j$ will be redefined as $\frac{1}{2}u_j$. One half is applied immediately, the other half will be applied at the end of the algorithm, using vectors $u_{j'}=\frac{1}{2}u_j$ and $v_{j'}^T=v_{j}^T$, which are stored in the array \texttt{later_updates}. - + #+NAME: qmckl_slagel_splitting_args | uint64_t | Dim | in | Leading dimension of Slater_inv | | uint64_t | N_updates | in | Number of rank-1 updates to be applied to Slater_inv | @@ -1173,7 +1193,7 @@ These functions can only be used internally by the kernels in this module. | double | later_updates[Dim * N_updates] | inout | Array containing the split updates for later | | uint64_t | later_index[N_updates] | inout | Array containing the positions of the split updates for later | | uint64_t | later | inout | Number of split updates for later | - + *** Requirements @@ -1185,8 +1205,8 @@ These functions can only be used internally by the kernels in this module. - ~Slater_inv~ is allocated with $Dim \times Dim$ elements - ~later_updates~ is allocated with $later \times Dim$ elements - ~later_index~ is allocated with $N_updates$ elements - - ~later >= 0~ - + - ~later >= 0~ + *** C header #+CALL: generate_c_header(table=qmckl_slagel_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) @@ -1202,7 +1222,7 @@ These functions can only be used internally by the kernels in this module. double* Slater_inv, double* later_updates, uint64_t* later_index, - uint64_t* later ); + uint64_t* later ); #+end_src *** Source @@ -1214,11 +1234,11 @@ These functions can only be used internally by the kernels in this module. qmckl_exit_code qmckl_slagel_splitting_c(uint64_t Dim, uint64_t N_updates, - const double *Updates, + const double *Updates, const uint64_t *Updates_index, const double breakdown, double *Slater_inv, - double *later_updates, + double *later_updates, uint64_t *later_index, uint64_t *later) { // #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. @@ -1274,7 +1294,7 @@ qmckl_exit_code qmckl_slagel_splitting_c(uint64_t Dim, } #+end_src - + *** Performance This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2 @@ -1286,9 +1306,9 @@ with Sherman-Morrison and update splitting. Please look at the performance recco :CRetType: double :FRetType: double precision :END: - + #+CALL: generate_c_interface(table=qmckl_slagel_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - + *** Test :noexport: This kernel does not have an explicit test because it is only used internally by higher-level Sherman-Morrison-Woodbury kernels. @@ -1298,7 +1318,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco #+begin_src c :comments link :tangle (eval c_test) assert (qmckl_context_destroy(context) == QMCKL_SUCCESS); return 0; - + } #+end_src From 6437591b66ace8ca343a41f1e56f923ebacd6f60 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Fri, 8 Oct 2021 18:03:11 +0200 Subject: [PATCH 30/34] Fixed - context (and other variables) passing between C-C. Can now passed by value. - removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary - renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison - removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value. --- org/qmckl_sherman_morrison_woodbury.org | 53 ++++++------------------- 1 file changed, 12 insertions(+), 41 deletions(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 6fb9db0..9b583ef 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -23,6 +23,7 @@ int main() { qmckl_context context; context = qmckl_context_create(); + const qmckl_context* context_p = &context; qmckl_exit_code rc; #+end_src @@ -88,11 +89,11 @@ int main() { #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_sherman_morrison( const qmckl_context context, - const uint64_t* Dim_p, - const uint64_t* N_updates_p, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv); #+end_src @@ -103,22 +104,18 @@ int main() { #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, - const uint64_t* Dim_p, - const uint64_t* N_updates_p, +qmckl_exit_code qmckl_sherman_morrison(const qmckl_context context, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } - const uint64_t Dim = *Dim_p; - const uint64_t N_updates = *N_updates_p; - const double breakdown = *breakdown_p; - double C[Dim]; double D[Dim]; @@ -173,32 +170,6 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, :FRetType: qmckl_exit_code :END: - #+CALL: generate_c_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_sherman_morrison & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & - 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) :: Dim - integer (c_int64_t) , intent(in) :: N_updates - real (c_double ) , intent(in) :: Updates(N_updates*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) - - integer(c_int32_t), external :: qmckl_sherman_morrison_c - info = qmckl_sherman_morrison_c & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) - - end function qmckl_sherman_morrison - #+end_src - #+CALL: generate_f_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -213,11 +184,11 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim - integer (c_int64_t) , intent(in) :: N_updates + integer (c_int64_t) , intent(in) , value :: Dim + integer (c_int64_t) , intent(in) , value :: N_updates real (c_double ) , intent(in) :: Updates(N_updates*Dim) integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(in) , value :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_sherman_morrison @@ -271,7 +242,7 @@ assert(Updates1 != NULL); assert(Updates_index1 != NULL); assert(breakdown_p != NULL); assert(Slater_inv1 != NULL); -rc = qmckl_sherman_morrison(context, Dim_p, N_updates_p, Updates1, Updates_index1, breakdown_p, Slater_inv1); +rc = qmckl_sherman_morrison(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; From cd978e31d7e9dbac207c22c1921779306d5f8707 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Sat, 9 Oct 2021 22:23:12 +0200 Subject: [PATCH 31/34] Repeated fixes for the rest of the kernels. - Context no longer corrupted due to inconsistent interface - No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran. - All tests pass. --- org/qmckl_sherman_morrison_woodbury.org | 271 ++++++------------------ 1 file changed, 63 insertions(+), 208 deletions(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 9b583ef..efb75dc 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -23,13 +23,11 @@ int main() { qmckl_context context; context = qmckl_context_create(); - const qmckl_context* context_p = &context; - qmckl_exit_code rc; #+end_src * Naïve Sherman-Morrison - + ** ~qmckl_sherman_morrison~ :PROPERTIES: :Name: qmckl_sherman_morrison @@ -97,7 +95,7 @@ int main() { double* Slater_inv); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include @@ -163,7 +161,7 @@ qmckl_exit_code qmckl_sherman_morrison(const qmckl_context context, use Sherman-Morrison with update splitting for these cycles since splitting can never resolve a situation where applying the update causes singular behaviour. -** C interface :noexport: +** Fortran interface :noexport: :PROPERTIES: :Name: qmckl_sherman_morrison :CRetType: qmckl_exit_code @@ -201,10 +199,8 @@ The tests for the kernels are executed on datasets that are extracted from a run #+begin_src c :tangle (eval c_test) const uint64_t Dim = 21; -const uint64_t* Dim_p = &Dim; const uint64_t* N_updates_p = NULL; const double breakdown = 1e-3; -const double* breakdown_p = &breakdown; const double tolerance = 1e-3; double res[441]; @@ -235,12 +231,8 @@ const double Updates5[105] = {-0.026680206879973502, 0.27298007905483301, -0.099 const double Slater5[441] = {-2.8945870399475102, 3.5455725193023699, 2.0470812320709202, -3.5464441776275599, -2.0474903583526598, -2.89596366882324, -0.61329728364944502, 0.70991641283035301, 0.45664468407630898, 0.59523195028305098, 0.26079276204109197, -0.027727147564291999, -0.35093706846237199, -0.095610238611698206, -0.130077064037323, 0.10946778208017301, 0.021800471469759899, 0.048480678349733401, -0.092234551906585693, -0.0160505045205355, -0.42026260495185902, -0.78021097183227495, -0.95558542013168302, -0.55174458026885997, -0.95579683780670199, -0.55179446935653698, 0.78044348955154397, -0.115299895405769, -0.11754634231329, -0.0318448171019554, -0.00082233443390577999, 0.064001239836216001, 0.12740932404995001, -0.049412809312343597, -0.074464745819568606, 0.19851659238338501, -0.088878795504569993, 0.135610401630402, -0.13736967742443101, -0.101879440248013, 0.102390937507153, -0.12476679682731601, -0.00527230883017182, 0.00029381641070358499, 0.0072919740341603799, -0.00026352208806201799, 0.0068838247098028703, 0.0047294595278799499, 0.11728889495134399, -0.062190085649490398, -0.15969239175319699, -0.10645916312933, 0.112943567335606, -0.0015487050404772199, -0.045737843960523598, 0.13196058571338701, 0.038660705089569099, -0.050266433507204097, -0.13745591044426, -0.037740666419267703, 0.11781705915927899, 0.19417031109332999, -0.0079971449449658394, -0.30874741077423101, -0.37815779447555498, 0.218254208564758, 0.378139227628708, -0.21839827299118, -0.30879178643226601, 0.025539221242070202, 0.112043909728527, 0.037676706910133403, 0.025347150862216901, -0.19991625845432301, 0.14163509011268599, 0.13326919078826899, 0.213842943310738, 0.131471157073975, 0.14626120030879999, -0.0118067460134625, 0.093547157943248693, 0.22439678013324699, 0.0082425400614738499, 0.0250354297459126, -1.52881526947021, -1.9163775505148799e-05, -2.1623263359069802, -1.5540548702119799e-05, 2.16284847259521, -1.52953028678894, -0.26402890682220498, 0.024944067001342801, -0.37140902876853898, -0.044071510434150703, -0.29843890666961698, -0.043834518641233403, -0.177285701036453, -0.058585006743669503, -0.0183692276477814, -0.026075478643178902, -0.15623773634433699, -0.011319605633616401, 0.054057534784078598, -0.23151709139347099, -0.0016308756312355399, -0.067333526909351293, 0.00043256155913695698, 0.095035225152969402, -0.00043632232700474598, 0.094624765217304202, 0.066768139600753798, 0.14448715746402699, -0.12090456485748299, -0.203432962298393, -0.21472349762916601, 0.154288679361343, 0.017385326325893399, -0.071518480777740506, 0.27918133139610302, 0.080454014241695404, -0.0361245274543762, 0.0566458702087402, -0.030157707631588, 0.25150132179260298, -0.082445412874221802, -0.017600754275918, -2.2779068946838401, -2.3393469746224599e-05, -3.2218937873840301, -1.7939200915861899e-05, 3.22278833389282, -2.2791447639465301, -0.47945570945739702, 0.045197278261184699, -0.64478874206543002, -0.080234304070472703, -0.47389149665832497, 0.024908870458602898, -0.23455648124218001, -0.10695217549800901, -0.033054649829864502, -0.195749551057816, -0.040076982229948002, 0.094596333801746396, 0.098401188850402804, -0.059563819319009802, -0.0045592403039336196, -0.0025739683769643298, -0.0020174346864223502, -0.0024467820767313199, -0.00204527890309691, 0.00013988610589876801, 0.00073755031917244196, 0.17339251935482, 0.099962860345840496, 0.14622049033641801, -0.088966980576515198, 0.040044382214546197, -0.14437201619148299, -1.5416861060657501e-05, -0.081159926950931494, -0.11909016221761699, 0.170753449201584, 0.031124599277973199, -0.052109345793724102, 0.121445283293724, 0.0289684906601906, 0.120766848325729, -0.0043673445470631097, -0.00014539182302542001, 0.0061219600029289696, 0.000189467871678062, 0.0060523007996380303, 0.00425094133242965, 0.0905451029539108, 0.058540407568216303, -0.15191346406936601, 0.11511342227459, 0.15016922354698201, 0.10024280846118901, -0.11066282540559801, -0.15089659392833699, -0.021995550021529201, 0.10021472722291901, 0.019932290539145501, 0.070281185209751101, -0.120184391736984, -0.030551897361874601, 0.10763206332922, -0.0097634727135300602, 0.0119331693276763, -0.0068263513967394803, 0.011701960116624799, -0.0068089049309492103, 0.0095072658732533507, 0.133816182613373, -0.15090283751487699, 0.070243604481220204, 0.077758952975273105, -0.071993313729763003, -0.0526336021721363, -0.033549431711435297, -0.029018172994255999, 0.10475520789623299, 0.047332767397165298, 0.17077720165252699, 0.057527918368577999, -0.043988067656755399, 0.11077278107404701, -0.11803108453750601, -0.71565270423889205, 2.80283820757177e-05, 1.0121610164642301, -2.41986454057042e-05, 1.0123220682144201, 0.71586799621581998, -0.045286595821380601, -0.0269623268395662, 0.0683262273669243, -0.047560662031173699, -0.062597043812274905, -0.0278066452592611, 0.045772761106491103, 0.063010454177856404, 0.0197743345052004, -0.025724532082676901, -0.20542661845684099, -0.0248414911329746, 0.058127623051405002, 0.30385830998420699, -0.0018243347294628601, -0.00073456991231069001, 0.000104061764432117, -0.0010063005611300501, 0.00014142321015242501, 0.00095045292982831597, -0.00064003589795902404, 0.056538689881563201, -0.038196403533220298, 0.095246985554695102, 0.077704243361949907, 0.089713566005229894, 0.071932643651962294, 0.058404259383678402, 0.097089007496833801, -1.8242251826450202e-05, -0.070699930191039997, 0.0231548044830561, 0.036239527165889698, -0.064700096845626803, 0.035663921386003501, 0.140344902873039, -0.0285779368132353, 2.2119384368579599e-07, -0.0404084548354149, 4.62594880445977e-06, 0.040473498404025997, -0.028664523735642398, 0.0818745791912079, -0.0072916029021143896, 0.171691119670868, 0.0142411412671208, 0.227563425898552, 0.20764905214309701, 0.23875248432159399, 0.019401129335165, 0.0041248365305364097, -0.273390233516693, 0.031942136585712398, 0.24207504093647, -0.016599044203758202, 0.0499182641506195, 0.011294623836875, -0.083720728754997295, -0.102523192763329, -0.059237916022539097, -0.10253403335809699, -0.0591498985886574, 0.083691440522670704, 0.093738317489623996, 0.118414394557476, 0.119053602218628, -0.19025875627994501, -0.017257452011108398, 0.111288614571095, -0.14737996459007299, -0.106449924409389, 0.119639433920383, -0.0358475148677826, 0.16083629429340399, -0.135845571756363, -0.045223556458950001, 0.129632458090782, 0.0101170120760798, -0.0016409500967711199, 0.0020083498675376199, 0.0011536112288013101, -0.0019761291332542901, -0.0011378186754882301, -0.0015965295024216199, 0.062009602785110501, -0.085591755807399694, -0.073869466781616197, -0.129948750138283, -0.025633471086621298, 0.092304252088069902, 0.11476875841617599, 0.0570255033671856, -0.098354063928127303, 0.048130486160516697, -0.075562968850135803, -0.087558984756469699, -0.061446368694305399, 0.073952160775661496, -0.030968701466917999, -0.086937576532363905, -5.2227896958356703e-05, -0.12295132130384399, -5.67086790397298e-05, 0.122932203114033, -0.086922481656074496, 0.092386581003665896, 0.0563923679292202, 0.16267444193363201, -0.103307262063026, 0.177027583122253, 0.119934171438217, 0.15235325694084201, -0.13730293512344399, -0.036718469113111503, -0.13380806148052199, -0.14056211709976199, 0.11525499820709199, 0.122316166758537, -0.211628392338753, -0.030221903696656199, -0.71328485012054399, -0.87364697456359897, -0.50431287288665805, -0.87368428707122803, -0.50450080633163497, 0.71341556310653698, -0.0728774294257164, -0.0137394573539495, -0.131415024399757, 0.120499663054943, -0.15048809349536901, 0.067258194088935894, -0.016238121315836899, 0.25341770052909901, 0.061544414609670597, -0.124150305986404, -0.023104058578610399, 0.161576017737389, -0.18417926132678999, -0.016373874619603199, -0.061180751770734801, -0.00358590018004179, -3.1569013572152501e-06, 0.00505110481753945, -1.33700987134944e-05, 0.0050756097771227403, 0.0036168387159705201, 0.076649472117423997, -0.0148532707244158, -0.15424914658069599, -0.031277053058147403, 0.20174449682235701, 0.17827098071575201, -0.21435502171516399, 0.043405968695879003, 0.0060502337291836704, 0.23922684788703899, 0.022777535021305102, 0.22072769701480899, 0.035028267651796299, -0.037091828882694203, -0.054775215685367598, -0.0137155568227172, -0.00072690693195909305, 0.019026592373848, 0.00073597067967057196, 0.018235495314001999, 0.012611641548574, 0.14907942712307001, 0.10721461474895499, -0.205590710043907, 0.18899101018905601, 0.14405034482479101, 0.0080890702083706908, -0.049517802894115399, -0.23817741870880099, -0.062822751700878102, -0.056222390383482, 0.079762905836105305, -0.057780988514423398, -0.208331778645515, -0.11229432374239, 0.0132825700566173, -0.13207408785819999, -0.00012266315752640399, -0.18668732047080999, -0.000116608949610963, 0.18647037446498901, -0.13181127607822399, 0.17992316186428101, 0.0310163982212543, 0.194987177848816, -0.051282022148370701, 0.079243704676628099, -0.16229276359081299, -0.029616238549351699, -0.065854735672473894, -0.025143278762698201, 0.277732163667679, -0.117880158126354, -0.184251189231873, 0.0632317289710045, -0.16761179268360099, 0.0096404440701007808, -0.0068073021247982996, -0.0083365431055426598, 0.0048150913789868398, 0.0083073899149894697, -0.0047997133806347804, -0.0067770029418170504, 0.077614806592464405, 0.12953585386276201, -0.063416801393032102, 0.138088583946228, -0.10224375873804099, 0.130568191409111, 0.164952263236046, 0.026345754042267799, 0.13718618452549, 0.084768116474151597, 0.096043966710567502, -0.054612904787063599, 0.138456135988235, -0.071488708257675199, -0.0153317032381892}; double Slater_inv5[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, -0.000187411047696029, -11.9846117540694, -9.5726690972884096, 0.23970985157893901, -31.525734707294099, 26.424001662617101, 19.629541977294, -12.8111861333484, 126.186955595279, -0.21994779537689901, -1.75278408990554, 12.699562562401301, -19.050321348645301, 0.28466729039388, -1.07057307471916, 20.675591706275501, 13.1048598424623, -64.121267975873096, -59.394985304548896, 16.918592992744401, -7.70362909966763, 0.00036065684724530402, 12.9068309168011, 12.002712393435401, -0.33194601220397202, 40.326484701927001, -31.878253347415502, -25.170560077575001, 17.9905011861023, -156.05779622500401, 0.28522581276215098, 2.06069522309385, -17.151275363286, 25.397351917205899, 2.08581286823873, 0.91118057859336898, -26.515090998756101, -14.4035822159035, 78.890023885294596, 75.240667711773398, -20.769502289340899, 10.973365712218101, 0.00054214253230406803, -2.29504518628212, -2.1312244512866698, 0.047562978801466302, -10.6318457557031, 3.0591772010668401, 6.6375862982055702, -4.4363733110097296, 16.291945106274301, -0.062929125223047597, -0.16835581689436099, 6.0820271877694996, -5.8351950377758204, 0.35401259185447298, -0.90070453596893996, 6.0382685793059503, 2.4785619931575602, -8.4908203096171402, -8.6197966065449307, 5.8804527059182696, -1.67757738078734, 0.00096800508899916803, -2.4934502646428101, -4.5195305250493698, 0.052900907147883501, 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7.5841687069424202, -3.9864241641726901, 0.82441242748559596, 1.28841942280286, 2.4602644684099202, -0.65833650503714802, -2.93422340475106, -4.7994849299481297, -3.1153746742144999, 0.76509679552570997, -0.00094253467883977896, 4.5884404541075803, 2.5577714145483599, -0.100362327319965, 18.711173319888399, -7.5191542625802104, -11.814804467633101, 7.51205003788884, -36.605280961279099, 0.11460812693040601, 0.498461399643222, -10.903564320961401, 13.2948947844546, -0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 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-2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; -N_updates_p = &N_updates1; -assert(Dim_p != NULL); -assert(N_updates_p != NULL); assert(Updates1 != NULL); assert(Updates_index1 != NULL); -assert(breakdown_p != NULL); assert(Slater_inv1 != NULL); rc = qmckl_sherman_morrison(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1); for (unsigned int i = 0; i < Dim; i++) { @@ -313,25 +305,25 @@ assert(rc == QMCKL_SUCCESS); #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_woodbury_2( const qmckl_context context, - const uint64_t* Dim_p, + const uint64_t Dim, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, - const uint64_t* Dim_p, +qmckl_exit_code qmckl_woodbury_2(const qmckl_context context, + const uint64_t Dim, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv) { /* C := S^{-1} * U, dim x 2 @@ -343,9 +335,6 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, return QMCKL_NULL_CONTEXT; } - const uint64_t Dim = *Dim_p; - const double breakdown = *breakdown_p; - const uint64_t row1 = (Updates_index[0] - 1); const uint64_t row2 = (Updates_index[1] - 1); @@ -406,38 +395,13 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, This function is most efficient when used in cases where there are only 2 rank-1 updates and it is sure they will not result in a singular matrix. -** C interface :noexport: +** Fortran interface :noexport: :PROPERTIES: :Name: qmckl_woodbury_2 :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - #+CALL: generate_c_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_woodbury_2 & - (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & - 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) :: Dim - real (c_double ) , intent(in) :: Updates(2*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(2) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) - - integer(c_int32_t), external :: qmckl_woodbury_2_c - info = qmckl_woodbury_2_c & - (context, Dim, Updates, Updates_index, breakdown, Slater_inv) - - end function qmckl_woodbury_2 - #+end_src - #+CALL: generate_f_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -451,10 +415,10 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) , value :: Dim real (c_double ) , intent(in) :: Updates(2*Dim) integer (c_int64_t) , intent(in) :: Updates_index(2) - real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(in) , value :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_woodbury_2 @@ -464,12 +428,10 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) -assert(Dim_p != NULL); assert(Updates2 != NULL); assert(Updates_index2 != NULL); -assert(breakdown_p != NULL); assert(Slater_inv2 != NULL); -rc = qmckl_woodbury_2(context, Dim_p, Updates2, Updates_index2, breakdown_p, Slater_inv2); +rc = qmckl_woodbury_2(context, Dim, Updates2, Updates_index2, breakdown, Slater_inv2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -534,25 +496,25 @@ assert(rc == QMCKL_SUCCESS); #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_woodbury_3( const qmckl_context context, - const uint64_t* Dim_p, + const uint64_t Dim, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, - const uint64_t* Dim_p, +qmckl_exit_code qmckl_woodbury_3(const qmckl_context context, + const uint64_t Dim, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv) { /* C := S^{-1} * U, dim x 3 @@ -564,9 +526,6 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, return QMCKL_NULL_CONTEXT; } - const uint64_t Dim = *Dim_p; - const double breakdown = *breakdown_p; - const uint64_t row1 = (Updates_index[0] - 1); const uint64_t row2 = (Updates_index[1] - 1); const uint64_t row3 = (Updates_index[2] - 1); @@ -642,38 +601,13 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, This function is most efficient when used in cases where there are only 3 rank-1 updates and it is sure they will not result in a singular matrix. -** C interface :noexport: +** Fortran interface :noexport: :PROPERTIES: :Name: qmckl_woodbury_3 :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - #+CALL: generate_c_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_woodbury_3 & - (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & - 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) :: Dim - real (c_double ) , intent(in) :: Updates(3*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(3) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) - - integer(c_int32_t), external :: qmckl_woodbury_3_c - info = qmckl_woodbury_3_c & - (context, Dim, Updates, Updates_index, breakdown, Slater_inv) - - end function qmckl_woodbury_3 - #+end_src - #+CALL: generate_f_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -687,10 +621,10 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) , value :: Dim real (c_double ) , intent(in) :: Updates(3*Dim) integer (c_int64_t) , intent(in) :: Updates_index(3) - real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(in) , value :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_woodbury_3 @@ -700,12 +634,10 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) -assert(Dim_p != NULL); assert(Updates3 != NULL); assert(Updates_index3 != NULL); -assert(breakdown_p != NULL); assert(Slater_inv3_1 != NULL); -rc = qmckl_woodbury_3(context, Dim_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_1); +rc = qmckl_woodbury_3(context, Dim, Updates3, Updates_index3, breakdown, Slater_inv3_1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -775,41 +707,41 @@ assert(rc == QMCKL_SUCCESS); #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_sherman_morrison_splitting( const qmckl_context context, - const uint64_t* Dim, - const uint64_t* N_updates, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown, + const double breakdown, double* Slater_inv); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, - const uint64_t* Dim, - const uint64_t* N_updates, +qmckl_exit_code qmckl_sherman_morrison_splitting(const qmckl_context context, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown, + const double breakdown, double* Slater_inv) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } - double later_updates[*Dim * *N_updates]; - uint64_t later_index[*N_updates]; + double later_updates[Dim * N_updates]; + uint64_t later_index[N_updates]; uint64_t later = 0; - (void) qmckl_slagel_splitting_c(*Dim, *N_updates, Updates, Updates_index, - *breakdown, Slater_inv, later_updates, later_index, &later); + (void) qmckl_slagel_splitting(Dim, N_updates, Updates, Updates_index, + breakdown, Slater_inv, later_updates, later_index, &later); if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c_(context, Dim, &later, + (void) qmckl_sherman_morrison_splitting(context, Dim, later, later_updates, later_index, breakdown, Slater_inv); } @@ -822,39 +754,13 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high. -** C interface :noexport: +** Fortran interface :noexport: :PROPERTIES: :Name: qmckl_sherman_morrison_splitting :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - #+CALL: generate_c_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_sherman_morrison_splitting & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & - 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) :: Dim - integer (c_int64_t) , intent(in) :: N_updates - real (c_double ) , intent(in) :: Updates(N_updates*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) - - integer(c_int32_t), external :: qmckl_sherman_morrison_splitting_c - info = qmckl_sherman_morrison_splitting_c & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) - - end function qmckl_sherman_morrison_splitting - #+end_src - #+CALL: generate_f_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -868,11 +774,11 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim - integer (c_int64_t) , intent(in) :: N_updates + integer (c_int64_t) , intent(in) , value :: Dim + integer (c_int64_t) , intent(in) , value :: N_updates real (c_double ) , intent(in) :: Updates(N_updates*Dim) integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(in) , value :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_sherman_morrison_splitting @@ -882,14 +788,10 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) -N_updates_p = &N_updates3; -assert(Dim_p != NULL); -assert(N_updates_p != NULL); assert(Updates3 != NULL); assert(Updates_index3 != NULL); -assert(breakdown_p != NULL); assert(Slater_inv3_2 != NULL); -rc = qmckl_sherman_morrison_splitting(context, Dim_p, N_updates_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_2); +rc = qmckl_sherman_morrison_splitting(context, Dim, N_updates3, Updates3, Updates_index3, breakdown, Slater_inv3_2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -954,36 +856,32 @@ assert(rc == QMCKL_SUCCESS); #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_sherman_morrison_smw32s( const qmckl_context context, - const uint64_t* Dim_p, - const uint64_t* N_updates_p, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, - const uint64_t* Dim_p, - const uint64_t* N_updates_p, +qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context, + const uint64_t Dim, + const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double* breakdown_p, + const double breakdown, double* Slater_inv) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } - const uint64_t Dim = *Dim_p; - const uint64_t N_updates = *N_updates_p; - const double breakdown = *breakdown_p; - qmckl_exit_code rc; uint64_t n_of_3blocks = N_updates / 3; @@ -999,10 +897,10 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, for (uint64_t i = 0; i < n_of_3blocks; i++) { const double *Updates_3block = &Updates[i * length_3block]; const uint64_t *Updates_index_3block = &Updates_index[i * 3]; - rc = qmckl_woodbury_3_c_(context, &Dim, Updates_3block, Updates_index_3block, &breakdown, Slater_inv); + rc = qmckl_woodbury_3(context, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - rc = qmckl_slagel_splitting_c(Dim, 3, Updates_3block, Updates_index_3block, + rc = qmckl_slagel_splitting(Dim, 3, Updates_3block, Updates_index_3block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l); later = later + l; } @@ -1013,10 +911,10 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, if (remainder == 2) { const double *Updates_2block = &Updates[n_of_3blocks * length_3block]; const uint64_t *Updates_index_2block = &Updates_index[3 * n_of_3blocks]; - rc = qmckl_woodbury_2_c_(context, &Dim, Updates_2block, Updates_index_2block, &breakdown, Slater_inv); + rc = qmckl_woodbury_2(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - (void) qmckl_slagel_splitting_c(Dim, 2, Updates_2block, Updates_index_2block, + (void) qmckl_slagel_splitting(Dim, 2, Updates_2block, Updates_index_2block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l); later = later + l; } @@ -1026,13 +924,13 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, const double *Updates_1block = &Updates[n_of_3blocks * length_3block]; const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks]; uint64_t l = 0; - (void) qmckl_slagel_splitting_c(Dim, 1, Updates_1block, Updates_index_1block, + (void) qmckl_slagel_splitting(Dim, 1, Updates_1block, Updates_index_1block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l); later = later + l; } if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c_(context, &Dim, &later, later_updates, later_index, &breakdown, Slater_inv); + (void) qmckl_sherman_morrison_splitting(context, Dim, later, later_updates, later_index, breakdown, Slater_inv); } return QMCKL_SUCCESS; } @@ -1043,39 +941,13 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low. -** C interface :noexport: +** Fortran interface :noexport: :PROPERTIES: :Name: qmckl_sherman_morrison_smw32s :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: - #+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_sherman_morrison_smw32s & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & - 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) :: Dim - integer (c_int64_t) , intent(in) :: N_updates - real (c_double ) , intent(in) :: Updates(N_updates*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) - - integer(c_int32_t), external :: qmckl_sherman_morrison_smw32s_c - info = qmckl_sherman_morrison_smw32s_c & - (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) - - end function qmckl_sherman_morrison_smw32s - #+end_src - #+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+RESULTS: @@ -1089,11 +961,11 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim - integer (c_int64_t) , intent(in) :: N_updates + integer (c_int64_t) , intent(in) , value :: Dim + integer (c_int64_t) , intent(in) , value :: N_updates real (c_double ) , intent(in) :: Updates(N_updates*Dim) integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(in) , value :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_sherman_morrison_smw32s @@ -1103,14 +975,10 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) -N_updates_p = &N_updates5; -assert(Dim_p != NULL); -assert(N_updates_p != NULL); assert(Updates5 != NULL); assert(Updates_index5 != NULL); -assert(breakdown_p != NULL); assert(Slater_inv5 != NULL); -rc = qmckl_sherman_morrison_smw32s(context, Dim_p, N_updates_p, Updates5, Updates_index5, breakdown_p, Slater_inv5); +rc = qmckl_sherman_morrison_smw32s(context, Dim, N_updates5, Updates5, Updates_index5, breakdown, Slater_inv5); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -1184,7 +1052,7 @@ These functions can only be used internally by the kernels in this module. #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_slagel_splitting_c ( + qmckl_exit_code qmckl_slagel_splitting ( const uint64_t Dim, const uint64_t N_updates, const double* Updates, @@ -1196,14 +1064,14 @@ These functions can only be used internally by the kernels in this module. uint64_t* later ); #+end_src -*** Source +*** C source #+begin_src c :tangle (eval c) :comments org #include #include #include "qmckl.h" -qmckl_exit_code qmckl_slagel_splitting_c(uint64_t Dim, +qmckl_exit_code qmckl_slagel_splitting(uint64_t Dim, uint64_t N_updates, const double *Updates, const uint64_t *Updates_index, @@ -1271,19 +1139,6 @@ qmckl_exit_code qmckl_slagel_splitting_c(uint64_t Dim, This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting. Please look at the performance reccomendations for those two kernels. -** C interface :noexport: - :PROPERTIES: - :Name: qmckl_slagel_splitting - :CRetType: double - :FRetType: double precision - :END: - - #+CALL: generate_c_interface(table=qmckl_slagel_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - -*** Test :noexport: - - This kernel does not have an explicit test because it is only used internally by higher-level Sherman-Morrison-Woodbury kernels. - * End of files #+begin_src c :comments link :tangle (eval c_test) From faba6a0cdcfb7d80c2db5faa32dec7db0a2e3644 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 11 Oct 2021 18:27:58 +0200 Subject: [PATCH 32/34] Bug fix for modims. --- org/qmckl_mo.org | 122 ++++++++++++++++++++++------------------------- 1 file changed, 57 insertions(+), 65 deletions(-) diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index f521b4d..94a8063 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -87,7 +87,7 @@ int main() { |---------------+-----------------------------------+----------------------------------------------------------------------------------------| |---------------+-----------------------------------+----------------------------------------------------------------------------------------| - | ~mo_vgl~ | ~[5][walk_num][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | + | ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | |---------------+-----------------------------------+----------------------------------------------------------------------------------------| @@ -319,7 +319,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num * ctx->electron.walk_num; + size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num; memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double)); return QMCKL_SUCCESS; @@ -385,8 +385,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) if (ctx->mo_basis.mo_vgl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; - mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * - ctx->electron.walk_num * sizeof(double); + mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * sizeof(double); double* mo_vgl = (double*) qmckl_malloc(context, mem_info); if (mo_vgl == NULL) { @@ -404,7 +403,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) ctx->ao_basis.ao_num, ctx->mo_basis.mo_num, ctx->electron.num, - ctx->electron.walk_num, ctx->mo_basis.coefficient, ctx->ao_basis.ao_vgl, ctx->mo_basis.mo_vgl); @@ -437,14 +435,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) | ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~elec_num~ | in | Number of electrons | - | ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | - | ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs | - | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | + | ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs | + | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & - ao_num, mo_num, elec_num, walk_num, & + ao_num, mo_num, elec_num, & coef_normalized, ao_vgl, mo_vgl) & result(info) use qmckl @@ -452,10 +449,9 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: ao_num, mo_num integer*8 , intent(in) :: elec_num - integer*8 , intent(in) :: walk_num - double precision , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) + 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,walk_num,5) + double precision , intent(out) :: mo_vgl(mo_num,elec_num,5) logical*8 :: TransA, TransB double precision :: alpha, beta integer :: info_qmckl_dgemm_value @@ -489,39 +485,37 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & LDB = K LDC = M - do iwalk = 1, walk_num - do ielec = 1, elec_num - ! Value - info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 1), LDA, & - coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,1),LDC) - ! Grad_x - info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 2), LDA, & - coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,2),LDC) - ! Grad_y - info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 3), LDA, & - coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,3),LDC) - ! Grad_z - info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 4), LDA, & - coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,4),LDC) - ! Lapl_z - info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & - ao_vgl(:, ielec, iwalk, 5), LDA, & - coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & - beta, & - mo_vgl(:,ielec,iwalk,5),LDC) - end do + do ielec = 1, elec_num + ! Value + info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, 1), LDA, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,1),LDC) + ! Grad_x + info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, 2), LDA, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,2),LDC) + ! Grad_y + info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, 3), LDA, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,3),LDC) + ! Grad_z + info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, 4), LDA, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,4),LDC) + ! Lapl_z + info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & + ao_vgl(:, ielec, 5), LDA, & + coef_normalized(1:ao_num,1:mo_num),size(coef_normalized,1) * 1_8, & + beta, & + mo_vgl(:,ielec,5),LDC) end do if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & @@ -546,7 +540,6 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f const int64_t ao_num, const int64_t mo_num, const int64_t elec_num, - const int64_t walk_num, const double* coef_normalized, const double* ao_vgl, double* const mo_vgl ); @@ -558,7 +551,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl & - (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) & + (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) & bind(C) result(info) use, intrinsic :: iso_c_binding @@ -568,14 +561,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f integer (c_int64_t) , intent(in) , value :: ao_num integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: elec_num - integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num) - real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,walk_num,5) - real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5) + real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5) + real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5) integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f info = qmckl_compute_mo_basis_gaussian_vgl_f & - (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl) + (context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) end function qmckl_compute_mo_basis_gaussian_vgl #+end_src @@ -773,8 +765,8 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_mo_basis_provided(context)); -double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; -rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); +double mo_vgl[5][elec_num][chbrclf_mo_num]; +rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0])); assert (rc == QMCKL_SUCCESS); // Test overlap of MO @@ -818,18 +810,18 @@ assert (rc == QMCKL_SUCCESS); printf("\n"); -printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]); -printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]); -printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]); -printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]); -printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]); -printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]); -printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]); +printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]); +printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]); +printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]); +printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]); +printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]); +printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]); +printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]); printf("\n"); } From d17b0f88d1eb74f3b4bc164a896b9de0834abf93 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 Oct 2021 00:15:38 +0200 Subject: [PATCH 33/34] Install trexio in GH actions --- .github/workflows/test-build.yml | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index 2032472..c34b575 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -16,6 +16,14 @@ jobs: - uses: actions/checkout@v2 - name: install dependencies run: sudo apt-get install emacs autoconf + - name: install trexio + run: | + wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz + tar -zxf trexio-1.0.0.tar.gz + cd trexio-1.0.0 + ./configure + make -j 8 + sudo make install - name: Run test run: | ./autogen.sh @@ -41,6 +49,14 @@ jobs: # brew install gfortran-10 # brew install emacs # brew install autoconf automake libtool +# - name: install trexio +# run: | +# wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz +# tar -zxf trexio-1.0.0.tar.gz +# cd trexio-1.0.0 +# ./configure +# make -j 8 +# sudo make install # - name: Run test # run: | # ./autogen.sh From db59021544fdf73d94f1b1f1240f64132c96fabf Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 Oct 2021 00:17:14 +0200 Subject: [PATCH 34/34] Install HDF5 for trexio --- .github/workflows/test-build.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c34b575..6489035 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -15,7 +15,7 @@ jobs: steps: - uses: actions/checkout@v2 - name: install dependencies - run: sudo apt-get install emacs autoconf + run: sudo apt-get install emacs autoconf libhdf5-dev - name: install trexio run: | wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz