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https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 12:23:56 +01:00
GitHub
commit
73c8400f0b
@ -138,6 +138,7 @@ int main() {
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For H_2 with the following basis set,
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#+NAME: basis
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#+BEGIN_EXAMPLE
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HYDROGEN
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S 5
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@ -160,6 +161,7 @@ D 1
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we have:
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#+NAME: params
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#+BEGIN_EXAMPLE
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type = 'G'
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shell_num = 12
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322
org/qmckl_blas.org
Normal file
322
org/qmckl_blas.org
Normal file
@ -0,0 +1,322 @@
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#+TITLE: BLAS functions
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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#+end_src
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* Matrix operations
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** ~qmckl_dgemm~
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Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
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TODO: Add description about the external library dependence.
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#+NAME: qmckl_dgemm_args
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| qmckl_context | context | in | Global state |
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| bool | TransA | in | Number of rows of the input matrix |
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| bool | TransB | in | Number of rows of the input matrix |
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| int64_t | m | in | Number of rows of the input matrix |
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| int64_t | n | in | Number of columns of the input matrix |
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| int64_t | k | in | Number of columns of the input matrix |
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| double | alpha | in | Number of columns of the input matrix |
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| double | A[][lda] | in | Array containing the $m \times n$ matrix $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[][ldb] | in | Array containing the $n \times m$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | beta | in | Array containing the $n \times m$ matrix $B$ |
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| double | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ |
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| int64_t | ldc | in | Leading dimension of array ~B~ |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
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- ~m > 0~
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- ~n > 0~
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- ~k > 0~
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- ~lda >= m~
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- ~ldb >= n~
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- ~ldc >= n~
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- ~A~ is allocated with at least $m \times k \times 8$ bytes
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- ~B~ is allocated with at least $k \times n \times 8$ bytes
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- ~C~ is allocated with at least $m \times n \times 8$ bytes
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*** C header
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#+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+BEGIN_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_dgemm (
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const qmckl_context context,
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const bool TransA,
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const bool TransB,
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const int64_t m,
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const int64_t n,
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const int64_t k,
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const double alpha,
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const double* A,
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const int64_t lda,
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const double* B,
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const int64_t ldb,
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const double beta,
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double* const C,
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const int64_t ldc );
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#+END_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context) , intent(in) :: context
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logical*8 , intent(in) :: TransA, TransB
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integer*8 , intent(in) :: m, n, k
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real*8 , intent(in) :: alpha, beta
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(m,k)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(k,n)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(m,n)
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real*8, allocatable :: AT(:,:), BT(:,:), CT(:,:)
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integer*8 :: i,j,l, LDA_2, LDB_2
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info = QMCKL_SUCCESS
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if (TransA) then
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allocate(AT(k,m))
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do i = 1, m
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do j = 1, k
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AT(j,i) = A(i,j)
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end do
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end do
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LDA_2 = M
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else
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LDA_2 = LDA
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endif
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if (TransB) then
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allocate(BT(n,k))
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do i = 1, k
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do j = 1, n
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BT(j,i) = B(i,j)
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end do
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end do
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LDB_2 = K
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else
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LDB_2 = LDB
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endif
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (m <= 0_8) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (n <= 0_8) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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if (k <= 0_8) then
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info = QMCKL_INVALID_ARG_6
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return
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endif
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if (LDA_2 .ne. m) then
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info = QMCKL_INVALID_ARG_9
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return
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endif
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if (LDB_2 .ne. k) then
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info = QMCKL_INVALID_ARG_10
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return
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endif
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if (LDC .ne. m) then
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info = QMCKL_INVALID_ARG_13
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return
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endif
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if (TransA) then
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C = matmul(AT,B)
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else if (TransB) then
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C = matmul(A,BT)
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else
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C = matmul(A,B)
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endif
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end function qmckl_dgemm_f
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#+end_src
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*** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+BEGIN_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_dgemm &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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logical*8 , intent(in) , value :: TransA
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logical*8 , intent(in) , value :: TransB
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: k
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real (c_double ) , intent(in) , value :: alpha
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(in) :: B(ldb,*)
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real (c_double ) , intent(in) , value :: beta
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double ) , intent(out) :: C(ldc,*)
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integer(c_int32_t), external :: qmckl_dgemm_f
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info = qmckl_dgemm_f &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc)
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end function qmckl_dgemm
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#+END_src
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#+CALL: generate_f_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_dgemm &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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logical*8 , intent(in) , value :: TransA
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logical*8 , intent(in) , value :: TransB
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: k
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real (c_double ) , intent(in) , value :: alpha
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(in) :: B(ldb,*)
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real (c_double ) , intent(in) , value :: beta
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double ) , intent(out) :: C(ldc,*)
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end function qmckl_dgemm
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end interface
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#+end_src
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*** Test :noexport:
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#+begin_src f90 :tangle (eval f_test)
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integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in), value :: context
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double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:)
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integer*8 :: m, n, k, LDA, LDB, LDC
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integer*8 :: i,j,l
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logical*8 :: TransA, TransB
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double precision :: x, alpha, beta
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TransA = .False.
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TransB = .False.
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m = 1_8
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k = 4_8
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n = 6_8
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LDA = m
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LDB = k
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LDC = m
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allocate( A(LDA,k), B(LDB,n) , C(LDC,n), D(LDC,n))
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A = 0.d0
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B = 0.d0
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C = 0.d0
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D = 0.d0
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alpha = 1.0d0
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beta = 0.0d0
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do j=1,k
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do i=1,m
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A(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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do j=1,n
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do i=1,k
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B(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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test_qmckl_dgemm = qmckl_dgemm(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)
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if (test_qmckl_dgemm /= QMCKL_SUCCESS) return
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test_qmckl_dgemm = QMCKL_FAILURE
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x = 0.d0
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do j=1,n
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do i=1,m
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do l=1,k
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D(i,j) = D(i,j) + A(i,l)*B(l,j)
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end do
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x = x + (D(i,j) - C(i,j))**2
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end do
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end do
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if (dabs(x) <= 1.d-15) then
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test_qmckl_dgemm = QMCKL_SUCCESS
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endif
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deallocate(A,B,C,D)
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end function test_qmckl_dgemm
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
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qmckl_exit_code test_qmckl_dgemm(qmckl_context context);
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assert(QMCKL_SUCCESS == test_qmckl_dgemm(context));
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#+end_src
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* End of files :noexport:
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#+begin_src c :comments link :tangle (eval c_test)
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assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
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return 0;
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}
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#+end_src
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# -*- mode: org -*-
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# vim: syntax=c
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@ -31,10 +31,12 @@ int main() {
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#include "qmckl_nucleus_private_type.h"
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#include "qmckl_electron_private_type.h"
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#include "qmckl_ao_private_type.h"
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#include "qmckl_mo_private_type.h"
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#include "qmckl_jastrow_private_type.h"
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#include "qmckl_nucleus_private_func.h"
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#include "qmckl_electron_private_func.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_mo_private_func.h"
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#+end_src
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#+begin_src c :tangle (eval c)
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@ -119,6 +121,7 @@ typedef struct qmckl_context_struct {
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qmckl_nucleus_struct nucleus;
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qmckl_electron_struct electron;
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qmckl_ao_basis_struct ao_basis;
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qmckl_mo_basis_struct mo_basis;
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qmckl_jastrow_struct jastrow;
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/* To be implemented:
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@ -532,11 +532,11 @@ qmckl_set_electron_num(qmckl_context context,
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"up_num <= 0");
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}
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if (down_num <= 0) {
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if (down_num < 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_set_electron_num",
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"down_num <= 0");
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"down_num < 0");
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}
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int32_t mask = 1 << 0;
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880
org/qmckl_mo.org
Normal file
880
org/qmckl_mo.org
Normal file
@ -0,0 +1,880 @@
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#+TITLE: Molecular Orbitals
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO
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coefficient matrix \[C\]. Using these coefficients (e.g. from Hartree Fock SCF method)
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the MOs are defined as follows:
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\[
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\phi_i(\mathbf{r}) = C_i * \chi_i (\mathbf{r})
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\]
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In this section we demonstrate how to use the QMCkl specific DGEMM
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function to calculate the MOs.
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* Headers :noexport:
|
||||
#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_MO_HPT
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#define QMCKL_MO_HPT
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#include <stdbool.h>
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include <stdio.h>
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#include <math.h>
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#include "chbrclf.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_mo_private_func.h"
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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qmckl_exit_code rc;
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#+end_src
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#ifdef HAVE_STDINT_H
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#include <stdint.h>
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#elif HAVE_INTTYPES_H
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#include <inttypes.h>
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#endif
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#include <stdlib.h>
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#include <string.h>
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#include <stdbool.h>
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#include <assert.h>
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#include "qmckl.h"
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#include "qmckl_context_private_type.h"
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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_func.h"
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#include "qmckl_ao_private_type.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_mo_private_type.h"
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#include "qmckl_mo_private_func.h"
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#+end_src
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* Context
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The following arrays are stored in the context:
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||||
|---------------------+--------------------+--------------------------------------------------------------|
|
||||
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
|
||||
| ~mo_num~ | | Number of MOs |
|
||||
| ~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;
|
||||
}
|
||||
|
||||
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
|
||||
|
||||
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) {
|
||||
<<pre2>>
|
||||
|
||||
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;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
|
||||
<<pre2>>
|
||||
|
||||
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;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
|
||||
<<pre2>>
|
||||
|
||||
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;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
#+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;
|
||||
|
||||
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);
|
||||
|
||||
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_vgl(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_provide_mo_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);
|
||||
}
|
||||
|
||||
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) {
|
||||
|
||||
/* 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][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
|
||||
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(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
|
||||
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, i,j
|
||||
|
||||
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
|
||||
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 = 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), 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
|
||||
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(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
|
||||
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
|
||||
|
||||
|
||||
|
||||
*** Test
|
||||
|
||||
#+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
|
||||
|
||||
#+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 * 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);
|
||||
|
||||
/* Set up MO data */
|
||||
rc = qmckl_set_mo_basis_type(context, typ);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
const int64_t mo_num = chbrclf_mo_num;
|
||||
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
const double * mo_coefficient = &(chbrclf_mo_coef[0]);
|
||||
|
||||
rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
|
||||
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]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Test overlap of MO
|
||||
//double point_x[100];
|
||||
//double point_y[100];
|
||||
//double point_z[100];
|
||||
//int32_t npoints=100;
|
||||
//// obtain points
|
||||
//double dr = 20./(npoints-1);
|
||||
//double dr3 = dr*dr*dr;
|
||||
//
|
||||
//for (int i=0;i<npoints;++i) {
|
||||
// point_x[i] = -10. + dr*i;
|
||||
// point_y[i] = -10. + dr*i;
|
||||
// point_z[i] = -10. + dr*i;
|
||||
//}
|
||||
//
|
||||
//double ovlmo1 = 0.0;
|
||||
//// Calculate overlap
|
||||
//for (int i=0;i<npoints;++i) {
|
||||
// printf(".");
|
||||
// fflush(stdout);
|
||||
// for (int j=0;j<npoints;++j) {
|
||||
// for (int k=0;k<npoints;++k) {
|
||||
// // Set point
|
||||
// elec_coord[0] = point_x[i];
|
||||
// elec_coord[1] = point_y[j];
|
||||
// elec_coord[2] = point_z[k];
|
||||
// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
// assert(rc == QMCKL_SUCCESS);
|
||||
//
|
||||
// // Calculate value of MO (1st electron)
|
||||
// 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]*mo_vgl[0][0][0][0]*dr3;
|
||||
// }
|
||||
// }
|
||||
//}
|
||||
//printf("OVL MO1 = %10.15f\n",ovlmo1);
|
||||
|
||||
|
||||
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
|
||||
|
||||
|
||||
* 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
|
||||
|
||||
|
||||
@ -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,
|
||||
|
||||
@ -6,8 +6,10 @@ 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
|
||||
qmckl_utils.org
|
||||
qmckl_blas.org
|
||||
qmckl_tests.org
|
||||
|
||||
@ -39,6 +39,7 @@
|
||||
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)'
|
||||
, 'uint32_t' : 'integer (c_int32_t)'
|
||||
@ -61,6 +62,7 @@ ctypeid_d = { '' : ''
|
||||
, 'real' : 'real(c_float)'
|
||||
, 'real*8' : 'real(c_double)'
|
||||
, 'character' : 'character(c_char)'
|
||||
, 'character' : 'character(c_char)'
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user