mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Renamed deriv_e in to gl
This commit is contained in:
parent
19a0a4a675
commit
7987d6a18a
@ -1167,14 +1167,14 @@ end function qmckl_distance_rescaled_f
|
||||
*** Test :noexport:
|
||||
* Rescaled Distance Derivatives
|
||||
|
||||
** ~qmckl_distance_rescaled_deriv_e~
|
||||
** ~qmckl_distance_rescaled_gl~
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_distance_rescaled_deriv_e
|
||||
:Name: qmckl_distance_rescaled_gl
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the
|
||||
~qmckl_distance_rescaled_gl~ computes the matrix of the gradient and laplacian of the
|
||||
rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
|
||||
The first dimension has a dimension of 4 of which the first three coordinates
|
||||
contains the gradient vector and the last index is the laplacian.
|
||||
@ -1217,7 +1217,7 @@ end function qmckl_distance_rescaled_f
|
||||
If the input array is normal (~'N'~), the xyz coordinates are in
|
||||
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
|
||||
|
||||
#+NAME: qmckl_distance_rescaled_deriv_e_args
|
||||
#+NAME: qmckl_distance_rescaled_gl_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|------------------------+---------------------+--------+-------------------------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
@ -1247,11 +1247,11 @@ end function qmckl_distance_rescaled_f
|
||||
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
|
||||
- ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_c_header(table=qmckl_distance_rescaled_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_distance_rescaled_deriv_e (
|
||||
qmckl_exit_code qmckl_distance_rescaled_gl (
|
||||
const qmckl_context context,
|
||||
const char transa,
|
||||
const char transb,
|
||||
@ -1267,7 +1267,7 @@ end function qmckl_distance_rescaled_f
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, &
|
||||
integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
|
||||
result(info)
|
||||
use qmckl
|
||||
@ -1449,16 +1449,16 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n
|
||||
|
||||
end select
|
||||
|
||||
end function qmckl_distance_rescaled_deriv_e_f
|
||||
end function qmckl_distance_rescaled_gl_f
|
||||
#+end_src
|
||||
|
||||
This function is more efficient when ~A~ and ~B~ are transposed.
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,fname=get_value("Name"))
|
||||
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_gl_args,fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_deriv_e &
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_gl &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
|
||||
bind(C) result(info)
|
||||
|
||||
@ -1478,19 +1478,19 @@ end function qmckl_distance_rescaled_deriv_e_f
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
|
||||
integer(c_int32_t), external :: qmckl_distance_rescaled_deriv_e_f
|
||||
info = qmckl_distance_rescaled_deriv_e_f &
|
||||
integer(c_int32_t), external :: qmckl_distance_rescaled_gl_f
|
||||
info = qmckl_distance_rescaled_gl_f &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa)
|
||||
|
||||
end function qmckl_distance_rescaled_deriv_e
|
||||
end function qmckl_distance_rescaled_gl
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_gl_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_deriv_e &
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_gl &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -1510,7 +1510,7 @@ end function qmckl_distance_rescaled_deriv_e_f
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
|
||||
end function qmckl_distance_rescaled_deriv_e
|
||||
end function qmckl_distance_rescaled_gl
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user