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Checking ao -> mo.

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v1j4y 2021-09-27 22:06:49 +02:00
parent d3311ec2d9
commit 5220df5185
1 changed files with 72 additions and 72 deletions
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org/qmckl_mo.org
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@ -405,24 +405,24 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
} }
qmckl_exit_code rc; qmckl_exit_code rc;
//if (ctx->mo_basis.type == 'G') { if (ctx->mo_basis.type == 'G') {
// rc = qmckl_compute_mo_basis_gaussian_vgl(context, rc = qmckl_compute_mo_basis_gaussian_vgl(context,
// ctx->ao_basis.ao_num, ctx->ao_basis.ao_num,
// ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
// ctx->electron.num, ctx->electron.num,
// ctx->electron.walk_num, ctx->electron.walk_num,
// ctx->mo_basis.coefficient, ctx->mo_basis.coefficient,
// ctx->ao_basis.ao_vgl, ctx->ao_basis.ao_vgl,
// ctx->mo_basis.mo_vgl); ctx->mo_basis.mo_vgl);
//} else { } else {
// return qmckl_failwith( context, return qmckl_failwith( context,
// QMCKL_FAILURE, QMCKL_FAILURE,
// "compute_mo_basis_vgl", "compute_mo_basis_vgl",
// "Not yet implemented"); "Not yet implemented");
//} }
//if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
// return rc; return rc;
//} }
ctx->mo_basis.mo_vgl_date = ctx->date; 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~ | ~elec_num~ | in | Number of electrons |
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix | | ~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 | | ~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 #+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) :: elec_num
integer*8 , intent(in) :: walk_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,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) double precision , intent(out) :: mo_vgl(mo_num,elec_num,walk_num,5)
logical*8 :: TransA, TransB logical*8 :: TransA, TransB
double precision :: alpha, beta double precision :: alpha, beta
@ -492,50 +492,50 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
N = 1_8 N = 1_8
K = mo_num * 1_8 K = mo_num * 1_8
do iwalk = 1, walk_num !do iwalk = 1, walk_num
do ielec = 1, elec_num ! do ielec = 1, elec_num
! Value ! ! Value
TransA = .True. ! TransA = .True.
TransB = .True. ! TransB = .True.
info_qmckl_dgemm_value = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ! 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), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, & ! coef_normalized,size(coef_normalized,1) * 1_8, &
beta, & ! beta, &
mo_vgl(:,ielec,iwalk,1),1_8) ! mo_vgl(:,ielec,iwalk,1),1_8)
! Grad_x ! ! Grad_x
TransA = .True. ! TransA = .True.
TransB = .True. ! TransB = .True.
info_qmckl_dgemm_Gx = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ! 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), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, & ! coef_normalized,size(coef_normalized,1) * 1_8, &
beta, & ! beta, &
mo_vgl(:,ielec,iwalk,2),1_8) ! mo_vgl(:,ielec,iwalk,2),1_8)
! Grad_y ! ! Grad_y
TransA = .True. ! TransA = .True.
TransB = .True. ! TransB = .True.
info_qmckl_dgemm_Gy = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ! 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), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, & ! coef_normalized,size(coef_normalized,1) * 1_8, &
beta, & ! beta, &
mo_vgl(:,ielec,iwalk,3),1_8) ! mo_vgl(:,ielec,iwalk,3),1_8)
! Grad_z ! ! Grad_z
TransA = .True. ! TransA = .True.
TransB = .True. ! TransB = .True.
info_qmckl_dgemm_Gz = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, & ! 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), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, & ! coef_normalized,size(coef_normalized,1) * 1_8, &
beta, & ! beta, &
mo_vgl(:,ielec,iwalk,4),1_8) ! mo_vgl(:,ielec,iwalk,4),1_8)
! Lapl_z ! ! Lapl_z
TransA = .True. ! TransA = .True.
TransB = .True. ! TransB = .True.
info_qmckl_dgemm_lap = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & ! 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), size(ao_vgl,1) * 1_8, &
coef_normalized,size(coef_normalized,1) * 1_8, & ! coef_normalized,size(coef_normalized,1) * 1_8, &
beta, & ! beta, &
mo_vgl(:,ielec,iwalk,5),1_8) ! mo_vgl(:,ielec,iwalk,5),1_8)
end do ! end do
end do !end do
if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. & if(info_qmckl_dgemm_value .eq. QMCKL_SUCCESS .and. &
info_qmckl_dgemm_Gx .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")) #+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
#+RESULTS: #+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 ( qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl (
const qmckl_context context, const qmckl_context context,
const int64_t ao_num, const int64_t ao_num,
@ -563,13 +563,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
const double* coef_normalized, const double* coef_normalized,
const double* ao_vgl, const double* ao_vgl,
double* const mo_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")) #+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
#+RESULTS: #+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 & 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, walk_num, coef_normalized, ao_vgl, mo_vgl) &
bind(C) result(info) 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 :: elec_num
integer (c_int64_t) , intent(in) , value :: walk_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) :: 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) 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 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) (context, ao_num, mo_num, elec_num, walk_num, coef_normalized, ao_vgl, mo_vgl)
end function qmckl_compute_mo_basis_gaussian_vgl end function qmckl_compute_mo_basis_gaussian_vgl
#+END_src #+end_src
*** Test
#+begin_src python :results output :exports none #+begin_src python :results output :exports none
import numpy as np import numpy as np
@ -656,9 +659,6 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
#+end_src #+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
{ {
#define walk_num chbrclf_walk_num #define walk_num chbrclf_walk_num