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Merge branch 'master' into jastrow_vj

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vijay 2021-07-05 18:34:38 +05:30 committed by GitHub
commit 9b5c14b284
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2 changed files with 60 additions and 8 deletions
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30
org/qmckl_ao.org
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@ -1087,7 +1087,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_ang_mom(context,shell_ang_mom) &
integer(c_int32_t) function qmckl_set_ao_basis_shell_ang_mom(context,shell_ang_mom) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1097,7 +1097,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_num(context,shell_prim_num) &
integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_num(context,shell_prim_num) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1107,7 +1107,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_index(context,shell_prim_index) &
integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_index(context,shell_prim_index) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1117,7 +1117,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_factor(context,shell_factor) &
integer(c_int32_t) function qmckl_set_ao_basis_shell_factor(context,shell_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1127,7 +1127,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_exponent(context,exponent) &
integer(c_int32_t) function qmckl_set_ao_basis_exponent(context,exponent) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1137,7 +1137,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_coefficient(context,coefficient) &
integer(c_int32_t) function qmckl_set_ao_basis_coefficient(context,coefficient) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1147,7 +1147,7 @@ interface
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_prim_factor(context,prim_factor) &
integer(c_int32_t) function qmckl_set_ao_basis_prim_factor(context,prim_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
@ -1848,6 +1848,20 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl (context, shell_vgl) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: shell_vgl(*)
end function
end interface
#+end_src
*** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -1987,6 +2001,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
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
@ -2253,7 +2268,6 @@ assert( fabs(shell_vgl[14][4][1][15] - ( 1.572966698871693e-02)) < 1.e-14 );
}
#+end_src
* Polynomial part
** General functions for Powers of $x-X_i$
:PROPERTIES:

38
org/qmckl_electron.org
View File

@ -607,6 +607,30 @@ qmckl_set_electron_rescale_factor_en(qmckl_context context,
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: alpha
integer (c_int64_t) , intent(in) , value :: beta
end function
end interface
interface
integer(c_int32_t) function qmckl_set_electron_walk_num(context, walk_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
end function
end interface
#+end_src
The following function sets the electron coordinates of all the
@ -696,6 +720,20 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
}
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transp
double precision , intent(in) :: coord(*)
end function
end interface
#+end_src
** Test
#+begin_src python :results output :exports none