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Added det value and adjoint. #41

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v1j4y 2021-10-07 14:13:40 +02:00
parent d24f268369
commit fe72422918
2 changed files with 78 additions and 24 deletions
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3
org/qmckl_blas.org
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@ -78,7 +78,6 @@ int main() {
const int64_t ldc ); const int64_t ldc );
#+END_src #+END_src
*** Source *** Source
#+begin_src f90 :tangle (eval f) #+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) & integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
@ -318,7 +317,7 @@ M · M^{-1} = I
\] \]
This is a native Fortran implementation hand written (by: A. Scemama) This is a native Fortran implementation hand written (by: A. Scemama)
only for small matrices. only for small matrices (<=5x5).
TODO: Add description about the external library dependence. TODO: Add description about the external library dependence.

73
org/qmckl_determinant.org
View File

@ -37,7 +37,6 @@ determinant ψ(x).
(org-babel-lob-ingest "../tools/lib.org") (org-babel-lob-ingest "../tools/lib.org")
#+end_src #+end_src
#+begin_src c :tangle (eval h_private_type) #+begin_src c :tangle (eval h_private_type)
#ifndef QMCKL_DETERMINANT_HPT #ifndef QMCKL_DETERMINANT_HPT
#define QMCKL_DETERMINANT_HPT #define QMCKL_DETERMINANT_HPT
@ -1178,6 +1177,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
ctx->electron.up_num, ctx->electron.up_num,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->det.det_vgl_alpha, ctx->det.det_vgl_alpha,
ctx->det.det_value_alpha,
ctx->det.det_adj_matrix_alpha,
ctx->det.det_inv_matrix_alpha); ctx->det.det_inv_matrix_alpha);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1267,6 +1268,8 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
ctx->electron.down_num, ctx->electron.down_num,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->det.det_vgl_beta, ctx->det.det_vgl_beta,
ctx->det.det_value_beta,
ctx->det.det_adj_matrix_beta,
ctx->det.det_inv_matrix_beta); ctx->det.det_inv_matrix_beta);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1299,11 +1302,13 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
| ~int64_t~ | ~alpha_num~ | in | Number of electrons | | ~int64_t~ | ~alpha_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix |
| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix | | ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, & integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) & det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -1313,6 +1318,8 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
integer*8, intent(in) :: alpha_num integer*8, intent(in) :: alpha_num
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha) double precision, intent(in) :: det_vgl_alpha(mo_num, alpha_num, 5, walk_num, det_num_alpha)
double precision, intent(inout) :: det_value_alpha(walk_num, det_num_alpha)
double precision, intent(inout) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha) double precision, intent(inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision,dimension(:,:),allocatable :: matA double precision,dimension(:,:),allocatable :: matA
double precision :: det_l double precision :: det_l
@ -1353,7 +1360,9 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
! Value ! Value
matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet) matA = det_vgl_alpha(1:mo_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_invert(context, alpha_num, alpha_num, LDA, matA, det_l) res = qmckl_invert(context, alpha_num, alpha_num, LDA, matA, det_l)
det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA det_adj_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA
det_inv_matrix_alpha(1:mo_num, 1:alpha_num, iwalk, idet) = matA/det_l
det_value_alpha(iwalk, idet) = det_l
end do end do
end do end do
@ -1371,6 +1380,8 @@ end function qmckl_compute_det_inv_matrix_alpha_f
const int64_t alpha_num, const int64_t alpha_num,
const int64_t mo_num, const int64_t mo_num,
const double* det_vgl_alpha, const double* det_vgl_alpha,
double* const det_value_alpha,
double* const det_adj_matrix_alpha,
double* const det_inv_matrix_alpha ); double* const det_inv_matrix_alpha );
#+end_src #+end_src
@ -1379,7 +1390,15 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+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_det_inv_matrix_alpha & integer(c_int32_t) function qmckl_compute_det_inv_matrix_alpha &
(context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) & (context, &
det_num_alpha, &
walk_num, &
alpha_num, &
mo_num, &
det_vgl_alpha, &
det_value_alpha, &
det_adj_matrix_alpha, &
det_inv_matrix_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1391,11 +1410,21 @@ end function qmckl_compute_det_inv_matrix_alpha_f
integer (c_int64_t) , intent(in) , value :: alpha_num integer (c_int64_t) , intent(in) , value :: alpha_num
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: det_vgl_alpha(mo_num,alpha_num,5,walk_num,det_num_alpha) real (c_double ) , intent(in) :: det_vgl_alpha(mo_num,alpha_num,5,walk_num,det_num_alpha)
real (c_double ) , intent(out) :: det_value_alpha(walk_num,det_num_alpha)
real (c_double ) , intent(out) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
real (c_double ) , intent(out) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha) real (c_double ) , intent(out) :: det_inv_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
info = qmckl_compute_det_inv_matrix_alpha_f & info = qmckl_compute_det_inv_matrix_alpha_f &
(context, det_num_alpha, walk_num, alpha_num, mo_num, det_vgl_alpha, det_inv_matrix_alpha) (context, &
det_num_alpha, &
walk_num, &
alpha_num, &
mo_num, &
det_vgl_alpha, &
det_value_alpha, &
det_adj_matrix_alpha, &
det_inv_matrix_alpha)
end function qmckl_compute_det_inv_matrix_alpha end function qmckl_compute_det_inv_matrix_alpha
#+end_src #+end_src
@ -1414,11 +1443,13 @@ end function qmckl_compute_det_inv_matrix_alpha_f
| ~int64_t~ | ~beta_num~ | in | Number of electrons | | ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][mo_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, & integer function qmckl_compute_det_inv_matrix_beta_f(context, &
det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) & det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -1428,6 +1459,8 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
integer*8, intent(in) :: beta_num integer*8, intent(in) :: beta_num
integer*8, intent(in) :: mo_num integer*8, intent(in) :: mo_num
double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta) double precision, intent(in) :: det_vgl_beta(mo_num, beta_num, 5, walk_num, det_num_beta)
double precision, intent(inout) :: det_value_beta(walk_num, det_num_beta)
double precision, intent(inout) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta) double precision, intent(inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision,dimension(:,:),allocatable :: matA double precision,dimension(:,:),allocatable :: matA
double precision :: det_l double precision :: det_l
@ -1468,7 +1501,9 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
! Value ! Value
matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet) matA = det_vgl_beta(1:mo_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_invert(context, beta_num, beta_num, LDA, matA, det_l) res = qmckl_invert(context, beta_num, beta_num, LDA, matA, det_l)
det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA det_adj_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA
det_inv_matrix_beta(1:mo_num, 1:beta_num, iwalk, idet) = matA/det_l
det_value_beta(iwalk, idet) = det_l
end do end do
end do end do
@ -1486,6 +1521,8 @@ end function qmckl_compute_det_inv_matrix_beta_f
const int64_t beta_num, const int64_t beta_num,
const int64_t mo_num, const int64_t mo_num,
const double* det_vgl_beta, const double* det_vgl_beta,
double* const det_value_beta,
double* const det_adj_matrix_beta,
double* const det_inv_matrix_beta ); double* const det_inv_matrix_beta );
#+end_src #+end_src
@ -1494,7 +1531,15 @@ end function qmckl_compute_det_inv_matrix_beta_f
#+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_det_inv_matrix_beta & integer(c_int32_t) function qmckl_compute_det_inv_matrix_beta &
(context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) & (context, &
det_num_beta, &
walk_num, &
beta_num, &
mo_num, &
det_vgl_beta, &
det_value_beta, &
det_adj_matrix_beta, &
det_inv_matrix_beta) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1506,11 +1551,21 @@ end function qmckl_compute_det_inv_matrix_beta_f
integer (c_int64_t) , intent(in) , value :: beta_num integer (c_int64_t) , intent(in) , value :: beta_num
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: det_vgl_beta(mo_num,beta_num,5,walk_num,det_num_beta) real (c_double ) , intent(in) :: det_vgl_beta(mo_num,beta_num,5,walk_num,det_num_beta)
real (c_double ) , intent(out) :: det_value_beta(walk_num,det_num_beta)
real (c_double ) , intent(out) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
real (c_double ) , intent(out) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta) real (c_double ) , intent(out) :: det_inv_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
info = qmckl_compute_det_inv_matrix_beta_f & info = qmckl_compute_det_inv_matrix_beta_f &
(context, det_num_beta, walk_num, beta_num, mo_num, det_vgl_beta, det_inv_matrix_beta) (context, &
det_num_beta, &
walk_num, &
beta_num, &
mo_num, &
det_vgl_beta, &
det_value_beta, &
det_adj_matrix_beta, &
det_inv_matrix_beta)
end function qmckl_compute_det_inv_matrix_beta end function qmckl_compute_det_inv_matrix_beta
#+end_src #+end_src