mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 12:23:56 +01:00
Swap indices 1..5 with points in AOs/MOs
This commit is contained in:
parent
fac03ea53b
commit
dcb392c0af
@ -47,9 +47,9 @@ pkgconfig_DATA = pkgconfig/qmckl.pc
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qmckl_h = include/qmckl.h
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include_HEADERS = $(qmckl_h)
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test_qmckl_f = tests/qmckl_f.f90
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test_qmckl_f = tests/qmckl_f.F90
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test_qmckl_fo = tests/qmckl_f.o
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src_qmckl_f = src/qmckl_f.f90
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src_qmckl_f = src/qmckl_f.F90
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src_qmckl_fo = src/qmckl_f.o
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header_tests = tests/chbrclf.h tests/n2.h
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@ -139,7 +139,7 @@ cat_h_verbose_0 = @echo " HEADER $@";
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## Rules
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## =====
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SUFFIXES = .f90 .h .org .c _f.f90 _func.h _type.h _private_func.h _private_type.h
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SUFFIXES = .F90 .h .org .c _f.F90 _func.h _type.h _private_func.h _private_type.h
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$(test_qmckl_f): $(src_qmckl_f)
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cp $(src_qmckl_f) $(test_qmckl_f)
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10
configure.ac
10
configure.ac
@ -71,13 +71,16 @@ AC_LANG(C)
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# Checks for programs.
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AC_PROG_CC
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AC_PROG_F77
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# Make sure the c compiler supports C99
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
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AC_PROG_CC_C_O
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AC_PROG_FC
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AC_PROG_FC_C_O
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AC_FC_SRCEXT([f90])
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AC_FC_PP_DEFINE
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AC_FC_SRCEXT([F90])
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AC_FC_FREEFORM
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LT_INIT
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AC_PROG_INSTALL
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@ -192,6 +195,10 @@ esac
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# Options.
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AC_ARG_ENABLE(hpc, [AS_HELP_STRING([--enable-hpc],[Use HPC-optimized functions])], HAVE_HPC=$enableval, HAVE_HPC=no)
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AS_IF([test "$HAVE_HPC" = "yes"], [
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AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines])
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])
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AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
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if test "$ok" = "yes"; then
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@ -336,6 +343,7 @@ FCLAGS..........: ${FCFLAGS}
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LDFLAGS:........: ${LDFLAGS}
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LIBS............: ${LIBS}
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USE CHAMELEON...: ${with_chameleon}
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HPC version.....: ${HAVE_HPC}
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Package features:
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${ARGS}
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616
org/qmckl_ao.org
616
org/qmckl_ao.org
@ -58,6 +58,12 @@ gradients and Laplacian of the atomic basis functions.
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#include <stdbool.h>
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#+end_src
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#+begin_src f90 :tangle (eval f) :noweb yes
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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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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@ -2460,11 +2466,11 @@ for (int64_t i=0 ; i < ao_num ; ++i) {
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|----------------------+-----------------------------------+----------------------------------------------------------------------------------------------|
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| Variable | Type | Description |
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|----------------------+-----------------------------------+----------------------------------------------------------------------------------------------|
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| ~primitive_vgl~ | ~double[5][point_num][prim_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~primitive_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the primitives at current positions |
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| ~shell_vgl~ | ~double[5][point_num][shell_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~shell_vgl~ | ~double[point_num][5][shell_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~shell_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions |
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| ~ao_vgl~ | ~double[5][point_num][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | Value, gradients, Laplacian of the primitives at current positions |
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| ~ao_vgl_date~ | ~uint64_t~ | Last modification date of Value, gradients, Laplacian of the AOs at current positions |
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@ -3055,7 +3061,7 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
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| ~coord~ | ~double[3][point_num]~ | in | Coordinates |
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| ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives |
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| ~primitive_vgl~ | ~double[5][point_num][prim_num]~ | out | Value, gradients and Laplacian of the primitives |
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| ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | out | Value, gradients and Laplacian of the primitives |
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#+CALL: generate_c_header(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl"))
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@ -3091,7 +3097,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
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double precision , intent(in) :: coord(point_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(in) :: expo(prim_num)
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double precision , intent(out) :: primitive_vgl(prim_num,point_num,5)
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double precision , intent(out) :: primitive_vgl(prim_num,5,point_num)
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integer*8 :: inucl, iprim, ipoint
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double precision :: x, y, z, two_a, ar2, r2, v, cutoff
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@ -3116,11 +3122,11 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
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v = dexp(-ar2)
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two_a = -2.d0 * expo(iprim) * v
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primitive_vgl(iprim, ipoint, 1) = v
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primitive_vgl(iprim, ipoint, 2) = two_a * x
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primitive_vgl(iprim, ipoint, 3) = two_a * y
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primitive_vgl(iprim, ipoint, 4) = two_a * z
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primitive_vgl(iprim, ipoint, 5) = two_a * (3.d0 - 2.d0*ar2)
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primitive_vgl(iprim, 1, ipoint) = v
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primitive_vgl(iprim, 2, ipoint) = two_a * x
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primitive_vgl(iprim, 3, ipoint) = two_a * y
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primitive_vgl(iprim, 4, ipoint) = two_a * z
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primitive_vgl(iprim, 5, ipoint) = two_a * (3.d0 - 2.d0*ar2)
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end do
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end do
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@ -3156,7 +3162,7 @@ end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
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real (c_double ) , intent(in) :: coord(point_num,3)
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(out) :: primitive_vgl(prim_num,point_num,5)
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real (c_double ) , intent(out) :: primitive_vgl(prim_num,5,point_num)
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integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f
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info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f &
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@ -3317,17 +3323,17 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
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double prim_vgl[5][elec_num*walk_num][prim_num];
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double prim_vgl[elec_num*walk_num][5][prim_num];
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rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]),
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(int64_t) 5*elec_num*walk_num*prim_num );
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assert (rc == QMCKL_SUCCESS);
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assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 );
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assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
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assert( fabs(prim_vgl[26][0][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[26][1][7] - (-7.5014974095310560E-004)) < 1.e-14 );
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assert( fabs(prim_vgl[26][2][7] - (-3.8250692897610380E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[26][3][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
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assert( fabs(prim_vgl[26][4][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
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}
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@ -3387,7 +3393,7 @@ for (j=0 ; j<point_num ; ++j) {
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| ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives |
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| ~coef_normalized~ | ~double[prim_num]~ | in | Coefficients of the primitives |
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| ~shell_vgl~ | ~double[5][point_num][shell_num]~ | out | Value, gradients and Laplacian of the shells |
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| ~shell_vgl~ | ~double[point_num][5][shell_num]~ | out | Value, gradients and Laplacian of the shells |
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#+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl"))
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@ -3432,7 +3438,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(in) :: expo(prim_num)
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double precision , intent(in) :: coef_normalized(prim_num)
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double precision , intent(out) :: shell_vgl(shell_num,point_num,5)
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double precision , intent(out) :: shell_vgl(shell_num,5,point_num)
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integer*8 :: inucl, iprim, ipoint, ishell
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integer*8 :: ishell_start, ishell_end
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@ -3461,11 +3467,11 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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do ishell=ishell_start, ishell_end
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shell_vgl(ishell, ipoint, 1) = 0.d0
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shell_vgl(ishell, ipoint, 2) = 0.d0
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shell_vgl(ishell, ipoint, 3) = 0.d0
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shell_vgl(ishell, ipoint, 4) = 0.d0
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shell_vgl(ishell, ipoint, 5) = 0.d0
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shell_vgl(ishell, 1, ipoint) = 0.d0
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shell_vgl(ishell, 2, ipoint) = 0.d0
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shell_vgl(ishell, 3, ipoint) = 0.d0
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shell_vgl(ishell, 4, ipoint) = 0.d0
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shell_vgl(ishell, 5, ipoint) = 0.d0
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iprim_start = shell_prim_index(ishell) + 1
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iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
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@ -3480,20 +3486,20 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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v = coef_normalized(iprim) * dexp(-ar2)
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two_a = -2.d0 * expo(iprim) * v
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shell_vgl(ishell, ipoint, 1) = &
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shell_vgl(ishell, ipoint, 1) + v
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shell_vgl(ishell, 1, ipoint) = &
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shell_vgl(ishell, 1, ipoint) + v
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shell_vgl(ishell, ipoint, 2) = &
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shell_vgl(ishell, ipoint, 2) + two_a * x
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shell_vgl(ishell, 2, ipoint) = &
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shell_vgl(ishell, 2, ipoint) + two_a * x
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shell_vgl(ishell, ipoint, 3) = &
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shell_vgl(ishell, ipoint, 3) + two_a * y
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shell_vgl(ishell, 3, ipoint) = &
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shell_vgl(ishell, 3, ipoint) + two_a * y
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shell_vgl(ishell, ipoint, 4) = &
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shell_vgl(ishell, ipoint, 4) + two_a * z
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shell_vgl(ishell, 4, ipoint) = &
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shell_vgl(ishell, 4, ipoint) + two_a * z
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shell_vgl(ishell, ipoint, 5) = &
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shell_vgl(ishell, ipoint, 5) + two_a * (3.d0 - 2.d0*ar2)
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shell_vgl(ishell, 5, ipoint) = &
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shell_vgl(ishell, 5, ipoint) + two_a * (3.d0 - 2.d0*ar2)
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end do
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@ -3542,7 +3548,7 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(in) :: coef_normalized(prim_num)
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real (c_double ) , intent(out) :: shell_vgl(shell_num,point_num,5)
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real (c_double ) , intent(out) :: shell_vgl(shell_num,5,point_num)
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integer(c_int32_t), external :: qmckl_compute_ao_basis_shell_gaussian_vgl_f
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info = qmckl_compute_ao_basis_shell_gaussian_vgl_f &
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@ -3723,23 +3729,23 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
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assert(rc == QMCKL_SUCCESS);
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double shell_vgl[5][elec_num][shell_num];
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double shell_vgl[elec_num][5][shell_num];
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rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]),
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(int64_t) 5*elec_num*shell_num);
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assert (rc == QMCKL_SUCCESS);
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printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]);
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printf(" shell_vgl[1][1][26] %25.15e\n", shell_vgl[1][26][1]);
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printf(" shell_vgl[1][2][26] %25.15e\n", shell_vgl[2][26][1]);
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printf(" shell_vgl[1][3][26] %25.15e\n", shell_vgl[3][26][1]);
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printf(" shell_vgl[1][4][26] %25.15e\n", shell_vgl[4][26][1]);
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printf(" shell_vgl[26][0][1] %25.15e\n", shell_vgl[26][0][1]);
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printf(" shell_vgl[26][1][1] %25.15e\n", shell_vgl[26][1][1]);
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printf(" shell_vgl[26][2][1] %25.15e\n", shell_vgl[26][2][1]);
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printf(" shell_vgl[26][3][1] %25.15e\n", shell_vgl[26][3][1]);
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printf(" shell_vgl[26][4][1] %25.15e\n", shell_vgl[26][4][1]);
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assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 );
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assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[26][0][1] - ( 3.564393437193868e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[26][1][1] - (-6.030177987072189e-03)) < 1.e-14 );
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assert( fabs(shell_vgl[26][2][1] - (-3.074832579537582e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[26][3][1] - ( 2.809546963519935e-02)) < 1.e-14 );
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assert( fabs(shell_vgl[26][4][1] - ( 1.896046117183968e-02)) < 1.e-14 );
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}
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@ -4041,7 +4047,6 @@ assert(0 == test_qmckl_ao_power(context));
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const int64_t ldv );
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_polynomial_vgl_f (context, &
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X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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@ -4226,6 +4231,204 @@ end function qmckl_ao_polynomial_vgl_f
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end interface
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#+end_src
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_ao_polynomial_transp_vgl (
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const qmckl_context context,
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const double* X,
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const double* R,
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const int32_t lmax,
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int64_t* n,
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int32_t* const L,
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const int64_t ldl,
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double* const VGL,
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const int64_t ldv );
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_polynomial_transp_vgl_f (context, &
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X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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real*8 , intent(in) :: X(3), R(3)
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integer , intent(in) :: lmax
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integer*8 , intent(out) :: n
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integer , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8 , intent(in) :: ldl
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real*8 , intent(out) :: VGL(ldv,5)
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integer*8 , intent(in) :: ldv
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integer*8 :: i,j
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integer :: a,b,c,d
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real*8 :: Y(3)
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integer :: lmax_array(3)
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real*8 :: pows(-2:lmax,3)
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double precision :: xy, yz, xz
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double precision :: da, db, dc, dd
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info = 0
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if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (lmax < 0) then
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
return
|
||||
endif
|
||||
|
||||
if (ldl < 3) then
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
return
|
||||
endif
|
||||
|
||||
if (ldv < (lmax+1)*(lmax+2)*(lmax+3)/6) then
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
return
|
||||
endif
|
||||
|
||||
|
||||
do i=1,3
|
||||
Y(i) = X(i) - R(i)
|
||||
end do
|
||||
|
||||
lmax_array(1:3) = lmax
|
||||
if (lmax == 0) then
|
||||
VGL(1,1) = 1.d0
|
||||
VGL(1,2:5) = 0.d0
|
||||
l(1:3,1) = 0
|
||||
n=1
|
||||
else if (lmax > 0) then
|
||||
pows(-2:0,1:3) = 1.d0
|
||||
do i=1,lmax
|
||||
pows(i,1) = pows(i-1,1) * Y(1)
|
||||
pows(i,2) = pows(i-1,2) * Y(2)
|
||||
pows(i,3) = pows(i-1,3) * Y(3)
|
||||
end do
|
||||
|
||||
l (1:3,1:4) = 0
|
||||
VGL(1:4,1:5) = 0.d0
|
||||
|
||||
VGL(1 ,1 ) = 1.d0
|
||||
VGL(2:4,1:5) = 0.d0
|
||||
|
||||
l (1,2) = 1
|
||||
VGL(2,1) = pows(1,1)
|
||||
VGL(2,2) = 1.d0
|
||||
|
||||
l (2,3) = 1
|
||||
VGL(3,1) = pows(1,2)
|
||||
VGL(3,3) = 1.d0
|
||||
|
||||
l (3,4) = 1
|
||||
VGL(4,1) = pows(1,3)
|
||||
VGL(4,4) = 1.d0
|
||||
|
||||
n=4
|
||||
endif
|
||||
|
||||
! l>=2
|
||||
dd = 2.d0
|
||||
do d=2,lmax
|
||||
da = dd
|
||||
do a=d,0,-1
|
||||
db = dd-da
|
||||
do b=d-a,0,-1
|
||||
c = d - a - b
|
||||
dc = dd - da - db
|
||||
n = n+1
|
||||
|
||||
l(1,n) = a
|
||||
l(2,n) = b
|
||||
l(3,n) = c
|
||||
|
||||
xy = pows(a,1) * pows(b,2)
|
||||
yz = pows(b,2) * pows(c,3)
|
||||
xz = pows(a,1) * pows(c,3)
|
||||
|
||||
VGL(n,1) = xy * pows(c,3)
|
||||
|
||||
xy = dc * xy
|
||||
xz = db * xz
|
||||
yz = da * yz
|
||||
|
||||
VGL(n,2) = pows(a-1,1) * yz
|
||||
VGL(n,3) = pows(b-1,2) * xz
|
||||
VGL(n,4) = pows(c-1,3) * xy
|
||||
|
||||
VGL(n,5) = &
|
||||
(da-1.d0) * pows(a-2,1) * yz + &
|
||||
(db-1.d0) * pows(b-2,2) * xz + &
|
||||
(dc-1.d0) * pows(c-2,3) * xy
|
||||
|
||||
db = db - 1.d0
|
||||
end do
|
||||
da = da - 1.d0
|
||||
end do
|
||||
dd = dd + 1.d0
|
||||
end do
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,5)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_f
|
||||
info = qmckl_ao_polynomial_transp_vgl_f &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_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_ao_polynomial_transp_vgl &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,5)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
*** Test :noexport:
|
||||
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
@ -4348,11 +4551,12 @@ end function test_qmckl_ao_polynomial_vgl
|
||||
| ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | in | Maximum angular momentum per nucleus |
|
||||
| ~shell_ang_mom~ | ~int32_t[shell_num]~ | in | Angular momentum of each shell |
|
||||
| ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs |
|
||||
| ~shell_vgl~ | ~double[5][point_num][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~ao_vgl~ | ~double[5][point_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
| ~shell_vgl~ | ~double[point_num][5][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
|
||||
** Unoptimized version
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_f(context, &
|
||||
integer function qmckl_compute_ao_vgl_doc_f(context, &
|
||||
ao_num, shell_num, point_num, nucl_num, &
|
||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
@ -4373,12 +4577,12 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: ao_factor(ao_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,point_num,5)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,point_num,5)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
integer :: l, il, k, m, n
|
||||
integer :: l, il, k
|
||||
integer*8 :: ipoint, inucl, ishell
|
||||
integer*8 :: ishell_start, ishell_end
|
||||
integer :: lstart(0:20)
|
||||
@ -4388,102 +4592,229 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
|
||||
double precision, allocatable :: poly_vgl(:,:)
|
||||
integer , allocatable :: powers(:,:)
|
||||
integer , allocatable :: kil(:), knucl(:), kshell(:)
|
||||
|
||||
allocate(poly_vgl(8,ao_num), powers(8,ao_num))
|
||||
allocate(kil(ao_num), kshell(ao_num), knucl(nucl_num+1))
|
||||
allocate(poly_vgl(5,ao_num), powers(3,ao_num))
|
||||
|
||||
! Pre-computed data
|
||||
|
||||
k=1
|
||||
do inucl=1,nucl_num
|
||||
knucl(inucl) = k
|
||||
ishell_start = nucleus_index(inucl) + 1
|
||||
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||
do ishell = ishell_start, ishell_end
|
||||
l = shell_ang_mom(ishell)
|
||||
m = l*(l+1)*(l+2)/6 +1
|
||||
n = (l+1)*(l+2)*(l+3)/6
|
||||
do il = m, n
|
||||
kil(k) = il
|
||||
kshell(k) = ishell
|
||||
k = k+1
|
||||
end do
|
||||
end do
|
||||
do l=0,20
|
||||
lstart(l) = l*(l+1)*(l+2)/6 +1
|
||||
end do
|
||||
knucl(nucl_num+1) = ao_num+1
|
||||
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute polynomials when the radial part is zero.
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-12)
|
||||
|
||||
do ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
e_coord(2) = coord(ipoint,2)
|
||||
e_coord(3) = coord(ipoint,3)
|
||||
|
||||
! Express the radial part in the AO basis
|
||||
|
||||
k=1
|
||||
do inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
n_coord(3) = nucl_coord(inucl,3)
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
n_coord(3) = nucl_coord(inucl,3)
|
||||
|
||||
! Test if the point is in the range of the nucleus
|
||||
x = e_coord(1) - n_coord(1)
|
||||
y = e_coord(2) - n_coord(2)
|
||||
z = e_coord(3) - n_coord(3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
r2 = x*x + z*z + z*z
|
||||
|
||||
if (r2 > cutoff*nucleus_range(inucl)) then
|
||||
do k = knucl(inucl), knucl(inucl+1)-1
|
||||
ao_vgl(k,ipoint,1) = 0.d0
|
||||
ao_vgl(k,ipoint,2) = 0.d0
|
||||
ao_vgl(k,ipoint,3) = 0.d0
|
||||
ao_vgl(k,ipoint,4) = 0.d0
|
||||
ao_vgl(k,ipoint,5) = 0.d0
|
||||
end do
|
||||
cycle
|
||||
end if
|
||||
|
||||
! Compute polynomials
|
||||
! Compute polynomials
|
||||
info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, &
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 8_8, poly_vgl, 8_8)
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
|
||||
poly_vgl, 5_8)
|
||||
|
||||
do k = knucl(inucl), knucl(inucl+1)-1
|
||||
y = shell_vgl(kshell(k),ipoint,1) * ao_factor(k)
|
||||
! Loop over shells
|
||||
ishell_start = nucleus_index(inucl) + 1
|
||||
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||
do ishell = ishell_start, ishell_end
|
||||
l = shell_ang_mom(ishell)
|
||||
do il = lstart(l), lstart(l+1)-1
|
||||
! Value
|
||||
ao_vgl(k,1,ipoint) = &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
|
||||
|
||||
ao_vgl(k,ipoint,1) = y * poly_vgl(1,kil(k))
|
||||
ao_vgl(k,ipoint,2) = y * poly_vgl(2,kil(k))
|
||||
ao_vgl(k,ipoint,3) = y * poly_vgl(3,kil(k))
|
||||
ao_vgl(k,ipoint,4) = y * poly_vgl(4,kil(k))
|
||||
ao_vgl(k,ipoint,5) = y * poly_vgl(5,kil(k))
|
||||
! Grad_x
|
||||
ao_vgl(k,2,ipoint) = ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,2,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
x = poly_vgl(1,kil(k)) * ao_factor(k)
|
||||
! Grad_y
|
||||
ao_vgl(k,3,ipoint) = ( &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,3,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
ao_vgl(k,ipoint,2) = ao_vgl(k,ipoint,2) + x * shell_vgl(kshell(k),ipoint,2)
|
||||
ao_vgl(k,ipoint,3) = ao_vgl(k,ipoint,3) + x * shell_vgl(kshell(k),ipoint,3)
|
||||
ao_vgl(k,ipoint,4) = ao_vgl(k,ipoint,4) + x * shell_vgl(kshell(k),ipoint,4)
|
||||
ao_vgl(k,ipoint,5) = ao_vgl(k,ipoint,5) + x * shell_vgl(kshell(k),ipoint,5)
|
||||
! Grad_z
|
||||
ao_vgl(k,4,ipoint) = ( &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,4,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
ao_vgl(k,ipoint,5) = ao_vgl(k,ipoint,5) + &
|
||||
(ao_factor(k) + ao_factor(k)) * (&
|
||||
poly_vgl(2,kil(k)) * shell_vgl(kshell(k),ipoint,2) + &
|
||||
poly_vgl(3,kil(k)) * shell_vgl(kshell(k),ipoint,3) + &
|
||||
poly_vgl(4,kil(k)) * shell_vgl(kshell(k),ipoint,4) )
|
||||
! Lapl_z
|
||||
ao_vgl(k,5,ipoint) = ( &
|
||||
poly_vgl(5,il) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,5,ipoint) + &
|
||||
2.d0 * ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,2,ipoint) + &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,3,ipoint) + &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,4,ipoint) ) &
|
||||
) * ao_factor(k)
|
||||
|
||||
k = k+1
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(poly_vgl, powers, kshell, kil, knucl)
|
||||
end function qmckl_compute_ao_vgl_f
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_vgl_doc_f
|
||||
#+end_src
|
||||
|
||||
** HPC version
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_hpc_f(context, &
|
||||
ao_num, shell_num, point_num, nucl_num, &
|
||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
ao_factor, shell_vgl, ao_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: ao_num
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: point_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: coord(point_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
double precision , intent(in) :: nucleus_range(nucl_num)
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: ao_factor(ao_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
integer :: l, il, k
|
||||
integer*8 :: ipoint, inucl, ishell
|
||||
integer*8 :: ishell_start, ishell_end
|
||||
integer :: lstart(0:20)
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: cutoff
|
||||
integer, external :: qmckl_ao_polynomial_transp_vgl_f
|
||||
|
||||
double precision, allocatable :: poly_vgl(:,:)
|
||||
integer , allocatable :: powers(:,:)
|
||||
|
||||
allocate(poly_vgl(ao_num,5), powers(3,ao_num))
|
||||
|
||||
! Pre-computed data
|
||||
do l=0,20
|
||||
lstart(l) = l*(l+1)*(l+2)/6 +1
|
||||
end do
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute polynomials when the radial part is zero.
|
||||
cutoff = -dlog(1.d-12)
|
||||
|
||||
do ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
e_coord(2) = coord(ipoint,2)
|
||||
e_coord(3) = coord(ipoint,3)
|
||||
k=1
|
||||
do inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
n_coord(3) = nucl_coord(inucl,3)
|
||||
|
||||
! Test if the point is in the range of the nucleus
|
||||
x = e_coord(1) - n_coord(1)
|
||||
y = e_coord(2) - n_coord(2)
|
||||
z = e_coord(3) - n_coord(3)
|
||||
|
||||
r2 = x*x + z*z + z*z
|
||||
|
||||
if (r2 > cutoff*nucleus_range(inucl)) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
! Compute polynomials
|
||||
info = qmckl_ao_polynomial_transp_vgl_f(context, e_coord, n_coord, &
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
|
||||
poly_vgl, int(ao_num,8))
|
||||
|
||||
! Loop over shells
|
||||
ishell_start = nucleus_index(inucl) + 1
|
||||
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||
do ishell = ishell_start, ishell_end
|
||||
l = shell_ang_mom(ishell)
|
||||
if (shell_vgl(ishell,1,ipoint) /= 0.d0) then
|
||||
do il = lstart(l), lstart(l+1)-1
|
||||
! Value
|
||||
ao_vgl(k,1,ipoint) = &
|
||||
poly_vgl(il,1) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
|
||||
|
||||
! Grad_x
|
||||
ao_vgl(k,2,ipoint) = ( &
|
||||
poly_vgl(il,2) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(il,1) * shell_vgl(ishell,2,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Grad_y
|
||||
ao_vgl(k,3,ipoint) = ( &
|
||||
poly_vgl(il,3) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(il,1) * shell_vgl(ishell,3,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Grad_z
|
||||
ao_vgl(k,4,ipoint) = ( &
|
||||
poly_vgl(il,4) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(il,1) * shell_vgl(ishell,4,ipoint) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Lapl_z
|
||||
ao_vgl(k,5,ipoint) = ( &
|
||||
poly_vgl(il,5) * shell_vgl(ishell,1,ipoint) + &
|
||||
poly_vgl(il,1) * shell_vgl(ishell,5,ipoint) + &
|
||||
2.d0 * ( &
|
||||
poly_vgl(il,2) * shell_vgl(ishell,2,ipoint) + &
|
||||
poly_vgl(il,3) * shell_vgl(ishell,3,ipoint) + &
|
||||
poly_vgl(il,4) * shell_vgl(ishell,4,ipoint) ) &
|
||||
) * ao_factor(k)
|
||||
k = k+1
|
||||
end do
|
||||
else
|
||||
do il = lstart(l), lstart(l+1)-1
|
||||
ao_vgl(k,1,ipoint) = 0.d0
|
||||
ao_vgl(k,2,ipoint) = 0.d0
|
||||
ao_vgl(k,3,ipoint) = 0.d0
|
||||
ao_vgl(k,4,ipoint) = 0.d0
|
||||
ao_vgl(k,5,ipoint) = 0.d0
|
||||
k = k+1
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_vgl_hpc_f
|
||||
#+end_src
|
||||
|
||||
** Interfaces
|
||||
# #+CALL: generate_c_header(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl"))
|
||||
# (Commented because the header needs to go into h_private_func
|
||||
|
||||
@ -4545,11 +4876,16 @@ end function qmckl_compute_ao_vgl_f
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,point_num,5)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,point_num,5)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_f
|
||||
info = qmckl_compute_ao_vgl_f &
|
||||
#ifdef HAVE_HPC
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_hpc_f
|
||||
info = qmckl_compute_ao_vgl_hpc_f &
|
||||
#else
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_doc_f
|
||||
info = qmckl_compute_ao_vgl_doc_f &
|
||||
#endif
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
@ -4750,39 +5086,39 @@ rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
double ao_vgl[5][elec_num][ao_num];
|
||||
double ao_vgl[elec_num][5][ao_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
|
||||
(int64_t) 5*elec_num*ao_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
printf("\n");
|
||||
printf(" ao_vgl ao_vgl[0][26][219] %25.15e\n", ao_vgl[0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[1][26][219] %25.15e\n", ao_vgl[1][26][219]);
|
||||
printf(" ao_vgl ao_vgl[0][26][220] %25.15e\n", ao_vgl[0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[1][26][220] %25.15e\n", ao_vgl[1][26][220]);
|
||||
printf(" ao_vgl ao_vgl[0][26][221] %25.15e\n", ao_vgl[0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[1][26][221] %25.15e\n", ao_vgl[1][26][221]);
|
||||
printf(" ao_vgl ao_vgl[0][26][222] %25.15e\n", ao_vgl[0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[1][26][222] %25.15e\n", ao_vgl[1][26][222]);
|
||||
printf(" ao_vgl ao_vgl[0][26][223] %25.15e\n", ao_vgl[0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[1][26][223] %25.15e\n", ao_vgl[1][26][223]);
|
||||
printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[0][26][224]);
|
||||
printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]);
|
||||
printf(" ao_vgl ao_vgl[0][26][219] %25.15e\n", ao_vgl[26][0][219]);
|
||||
printf(" ao_vgl ao_vgl[1][26][219] %25.15e\n", ao_vgl[26][1][219]);
|
||||
printf(" ao_vgl ao_vgl[0][26][220] %25.15e\n", ao_vgl[26][0][220]);
|
||||
printf(" ao_vgl ao_vgl[1][26][220] %25.15e\n", ao_vgl[26][1][220]);
|
||||
printf(" ao_vgl ao_vgl[0][26][221] %25.15e\n", ao_vgl[26][0][221]);
|
||||
printf(" ao_vgl ao_vgl[1][26][221] %25.15e\n", ao_vgl[26][1][221]);
|
||||
printf(" ao_vgl ao_vgl[0][26][222] %25.15e\n", ao_vgl[26][0][222]);
|
||||
printf(" ao_vgl ao_vgl[1][26][222] %25.15e\n", ao_vgl[26][1][222]);
|
||||
printf(" ao_vgl ao_vgl[0][26][223] %25.15e\n", ao_vgl[26][0][223]);
|
||||
printf(" ao_vgl ao_vgl[1][26][223] %25.15e\n", ao_vgl[26][1][223]);
|
||||
printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[26][0][224]);
|
||||
printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[26][1][224]);
|
||||
printf("\n");
|
||||
|
||||
assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][220] - (-7.725221462603871e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][221] - (-4.686370882518819e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][221] - ( 2.387064067626827e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][222] - (-4.025889138635182e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][223] - (-4.021908374204471e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][219] - ( 1.020298798341620e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][219] - (-4.928035238010602e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][220] - ( 1.516643537739178e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][220] - (-7.725221462603871e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][221] - (-4.686370882518819e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][221] - ( 2.387064067626827e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][222] - ( 7.514816980753531e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][222] - (-4.025889138635182e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][223] - (-4.021908374204471e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][223] - ( 2.154644255710413e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][0][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[26][1][224] - (-3.843864637762753e-09)) < 1.e-14 );
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
148
org/qmckl_mo.org
148
org/qmckl_mo.org
@ -90,11 +90,11 @@ int main() {
|
||||
|
||||
Computed data:
|
||||
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~mo_vgl~ | ~[5][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 |
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
|
||||
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
|
||||
** Data structure
|
||||
|
||||
@ -388,7 +388,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v
|
||||
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;
|
||||
size_t sze = 5 * ctx->point.num * ctx->mo_basis.mo_num;
|
||||
memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -442,13 +442,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
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,
|
||||
@ -457,13 +450,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {
|
||||
if (ctx->point.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 * sizeof(double);
|
||||
mem_info.size = 5 * ctx->point.num * ctx->mo_basis.mo_num * sizeof(double);
|
||||
double* mo_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (mo_vgl == NULL) {
|
||||
@ -478,7 +471,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
rc = qmckl_compute_mo_basis_vgl(context,
|
||||
ctx->ao_basis.ao_num,
|
||||
ctx->mo_basis.mo_num,
|
||||
ctx->electron.num,
|
||||
ctx->point.num,
|
||||
ctx->mo_basis.coefficient,
|
||||
ctx->ao_basis.ao_vgl,
|
||||
ctx->mo_basis.mo_vgl);
|
||||
@ -504,85 +497,46 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
| ~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~ | ~point_num~ | in | Number of points |
|
||||
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix |
|
||||
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
| ~double~ | ~ao_vgl[point_num][5][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~mo_vgl[point_num][5][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_vgl_f(context, &
|
||||
ao_num, mo_num, elec_num, &
|
||||
ao_num, mo_num, point_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
|
||||
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
||||
integer*8 , intent(in) :: point_num
|
||||
double precision , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
double precision , intent(in) :: coef_normalized(ao_num,mo_num)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
character :: TransA, TransB
|
||||
double precision,dimension(:,:),allocatable :: mo_vgl_big
|
||||
double precision,dimension(:,:),allocatable :: ao_vgl_big
|
||||
!double precision,dimension(:,:),allocatable :: coef_trans
|
||||
!double precision,dimension(:),allocatable :: coef_all
|
||||
double precision :: alpha, beta
|
||||
integer :: info_qmckl_dgemm_value
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j, idx
|
||||
|
||||
integer*8 :: inucl, iprim, iwalk, ielec, ishell
|
||||
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
||||
|
||||
allocate(mo_vgl_big(mo_num,elec_num*5))
|
||||
allocate(ao_vgl_big(ao_num,elec_num*5))
|
||||
!allocate(coef_all(mo_num*ao_num))
|
||||
!allocate(coef_trans(mo_num,ao_num))
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j
|
||||
|
||||
TransA = 'T'
|
||||
TransB = 'N'
|
||||
alpha = 1.0d0
|
||||
beta = 0.0d0
|
||||
M = mo_num
|
||||
N = point_num*5_8
|
||||
K = int(ao_num,8)
|
||||
alpha = 1.d0
|
||||
beta = 0.d0
|
||||
LDA = size(coef_normalized,1)
|
||||
LDB = size(ao_vgl,1)
|
||||
LDC = size(mo_vgl,1)
|
||||
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
coef_normalized, int(size(coef_normalized,1),8), &
|
||||
ao_vgl, int(size(ao_vgl,1),8), beta, &
|
||||
mo_vgl,LDC)
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_value = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute exponentials when the result will be almost zero.
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-15)
|
||||
M = mo_num
|
||||
N = elec_num*5
|
||||
K = ao_num * 1_8
|
||||
LDA = size(coef_normalized,1)
|
||||
idx = 0
|
||||
!do j = 1,ao_num
|
||||
!do i = 1,mo_num
|
||||
! idx = idx + 1
|
||||
! coef_all(idx) = coef_normalized(i,j)
|
||||
!end do
|
||||
!end do
|
||||
!idx = 0
|
||||
!do j = 1,mo_num
|
||||
!do i = 1,ao_num
|
||||
! idx = idx + 1
|
||||
! coef_trans(j,i) = coef_all(idx)
|
||||
!end do
|
||||
!end do
|
||||
|
||||
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
|
||||
LDB = size(ao_vgl_big,1)
|
||||
LDC = size(mo_vgl_big,1)
|
||||
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
coef_normalized,size(coef_normalized,1)*1_8, &
|
||||
ao_vgl_big, size(ao_vgl_big,1)*1_8, &
|
||||
beta, &
|
||||
mo_vgl_big,LDC)
|
||||
mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
|
||||
|
||||
deallocate(mo_vgl_big)
|
||||
deallocate(ao_vgl_big)
|
||||
|
||||
end function qmckl_compute_mo_basis_vgl_f
|
||||
#+end_src
|
||||
@ -595,7 +549,7 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
const qmckl_context context,
|
||||
const int64_t ao_num,
|
||||
const int64_t mo_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t point_num,
|
||||
const double* coef_normalized,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl );
|
||||
@ -607,7 +561,7 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
|
||||
(context, ao_num, mo_num, point_num, coef_normalized, ao_vgl, mo_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -616,14 +570,14 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
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 :: point_num
|
||||
real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num)
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
|
||||
info = qmckl_compute_mo_basis_vgl_f &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
|
||||
(context, ao_num, mo_num, point_num, coef_normalized, ao_vgl, mo_vgl)
|
||||
|
||||
end function qmckl_compute_mo_basis_vgl
|
||||
#+end_src
|
||||
@ -799,9 +753,9 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(qmckl_ao_basis_provided(context));
|
||||
|
||||
|
||||
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
|
||||
double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
|
||||
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -817,7 +771,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_mo_basis_provided(context));
|
||||
|
||||
double mo_vgl[5][elec_num][chbrclf_mo_num];
|
||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -863,18 +817,18 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
printf("\n");
|
||||
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
|
||||
@ -1,641 +0,0 @@
|
||||
#+TITLE: Building tools
|
||||
#+STARTUP: indent overview
|
||||
#+PROPERTY: header-args: :comments both
|
||||
|
||||
This file contains all the tools needed to build the QMCkl library.
|
||||
|
||||
* Helper functions
|
||||
#+NAME: header
|
||||
#+begin_src sh :tangle no :exports none :output none
|
||||
echo "This file was created by tools/Building.org"
|
||||
#+end_src
|
||||
|
||||
#+NAME: check-src
|
||||
#+begin_src bash
|
||||
if [[ $(basename ${PWD}) != "src" ]] ; then
|
||||
echo "This script needs to be run in the src directory"
|
||||
exit -1
|
||||
fi
|
||||
#+end_src
|
||||
|
||||
#+NAME: url-issues
|
||||
: https://github.com/trex-coe/qmckl/issues
|
||||
|
||||
#+NAME: url-web
|
||||
: https://trex-coe.github.io/qmckl
|
||||
|
||||
#+NAME: license
|
||||
#+begin_example
|
||||
BSD 3-Clause License
|
||||
|
||||
Copyright (c) 2020, TREX Center of Excellence
|
||||
All rights reserved.
|
||||
|
||||
Redistribution and use in source and binary forms, with or without
|
||||
modification, are permitted provided that the following conditions are met:
|
||||
|
||||
1. Redistributions of source code must retain the above copyright notice, this
|
||||
list of conditions and the following disclaimer.
|
||||
|
||||
2. Redistributions in binary form must reproduce the above copyright notice,
|
||||
this list of conditions and the following disclaimer in the documentation
|
||||
and/or other materials provided with the distribution.
|
||||
|
||||
3. Neither the name of the copyright holder nor the names of its
|
||||
contributors may be used to endorse or promote products derived from
|
||||
this software without specific prior written permission.
|
||||
|
||||
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
|
||||
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
|
||||
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
|
||||
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
|
||||
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
|
||||
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
|
||||
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
|
||||
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
|
||||
OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
|
||||
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
|
||||
|
||||
#+end_example
|
||||
|
||||
* Makefiles
|
||||
** Makefile.in
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle ../src/Makefile.in :noweb yes :comments org
|
||||
:END:
|
||||
|
||||
This is the main Makefile invoked by the ~make~ command at the root
|
||||
of the package. To compile the sources, it calls the =Makefile=
|
||||
located in the =src= directory. This Makefile creates the source
|
||||
file from the org-mode file, as well as a Makefile,
|
||||
=Makefile.generated=, dedicated to the compilation of the sources.
|
||||
|
||||
*** Header
|
||||
|
||||
We want the Makefile to be POSIX-compliant, such that it works not
|
||||
only with GNU Make.
|
||||
|
||||
#+begin_src makefile
|
||||
# <<header()>>
|
||||
|
||||
.POSIX:
|
||||
#+end_src
|
||||
|
||||
*** Compiler options
|
||||
|
||||
Compiler variables are obtained from the configure script (see =configure.ac=)
|
||||
|
||||
#+begin_src makefile
|
||||
CC = @CC@
|
||||
FC = @FC@
|
||||
CFLAGS = @CFLAGS@
|
||||
FCFLAGS = @FCFLAGS@
|
||||
LDFLAGS = @LDFLAGS@
|
||||
DEFS = @DEFS@
|
||||
|
||||
#+end_src
|
||||
|
||||
*** Variables
|
||||
|
||||
#+begin_src makefile
|
||||
HAS_CPPCHECK = @HAS_CPPCHECK@
|
||||
|
||||
# VPATH-related substitution variables
|
||||
srcdir = @srcdir@
|
||||
VPATH = @srcdir@
|
||||
|
||||
top_srcdir=$(srcdir)/..
|
||||
shared_lib=$(top_srcdir)/lib/libqmckl.so
|
||||
static_lib=$(top_srcdir)/lib/libqmckl.a
|
||||
qmckl_h=$(top_srcdir)/include/qmckl.h
|
||||
qmckl_f=$(top_srcdir)/share/qmckl/fortran/qmckl_f.f90
|
||||
|
||||
export CC CFLAGS DEFS FC FCFLAGS LIBS top_srcdir
|
||||
|
||||
ORG_SOURCE_FILES=$(wildcard $(srcdir)/*.org)
|
||||
C_SOURCE_FILES=$(patsubst %.org,%.c,$(ORG_SOURCE_FILES))
|
||||
INCLUDE=-I$(top_srcdir)/include/
|
||||
#+end_src
|
||||
|
||||
*** Rules
|
||||
|
||||
The source files are created during the generation of the file ~Makefile.generated~.
|
||||
The Makefile.generated is the one that will be distributed with the library.
|
||||
|
||||
#+begin_src makefile
|
||||
.PHONY: clean shared static doc all check install uninstall
|
||||
.SECONDARY: # Needed to keep the produced C and Fortran files
|
||||
|
||||
$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
|
||||
$(MAKE) -f Makefile.generated $@
|
||||
|
||||
install uninstall: Makefile.generated
|
||||
$(MAKE) -f Makefile.generated $@
|
||||
|
||||
$(qmckl_f) $(qmckl_h): Makefile.generated
|
||||
$(top_srcdir)/tools/build_qmckl_h.sh
|
||||
|
||||
shared: $(shared_lib)
|
||||
static: $(static_lib)
|
||||
all: shared static doc check
|
||||
|
||||
check: $(static_lib)
|
||||
$(MAKE) -f Makefile.generated check
|
||||
|
||||
ifeq ($(HAS_CPPCHECK),1)
|
||||
cppcheck:
|
||||
cppcheck \
|
||||
--addon=cert \
|
||||
--enable=warning,style,performance,portability,information \
|
||||
qmckl_*.c
|
||||
endif
|
||||
|
||||
doc: $(ORG_SOURCE_FILES)
|
||||
$(top_srcdir)/tools/build_doc.sh
|
||||
|
||||
clean:
|
||||
- $(MAKE) -f Makefile.generated clean
|
||||
- $(RM) test_qmckl_* test_qmckl.c \
|
||||
$(qmckl_h) $(qmckl_f) \
|
||||
qmckl_*.f90 qmckl_*.c qmckl_*.h \
|
||||
Makefile.generated *.html *.txt
|
||||
|
||||
veryclean: clean FORCE
|
||||
- $(RM) $(top_srcdir)/share/doc/qmckl/html/*.html \
|
||||
$(top_srcdir)/share/doc/qmckl/text/*.txt
|
||||
|
||||
Makefile.generated.in: Makefile $(top_srcdir)/tools/create_makefile.sh $(ORG_SOURCE_FILES) $(top_srcdir)/tools/Building.org
|
||||
$(top_srcdir)/tools/create_makefile.sh
|
||||
|
||||
Makefile.generated: Makefile.generated.in
|
||||
cd .. ; ./config.status
|
||||
|
||||
.SUFFIXES: .org .c
|
||||
|
||||
.org.c:
|
||||
$(top_srcdir)/tools/tangle.sh $<
|
||||
|
||||
#+end_src
|
||||
|
||||
** Script to generate auto-generated Makefile
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle create_makefile.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
This script generates the Makefile that compiles the library.
|
||||
The ~OUTPUT~ variable contains the name of the generated Makefile,typically
|
||||
=Makefile.generated=.
|
||||
|
||||
#+begin_src bash
|
||||
# <<header()>>
|
||||
|
||||
<<check_src>>
|
||||
|
||||
OUTPUT=Makefile.generated.in
|
||||
#+end_src
|
||||
|
||||
We start by tangling all the org-mode files.
|
||||
|
||||
#+begin_src bash
|
||||
${top_srcdir}/tools/tangle.sh *.org
|
||||
${top_srcdir}/tools/build_qmckl_h.sh
|
||||
#+end_src
|
||||
|
||||
Then we create the list of ~*.o~ files to be created, for library
|
||||
functions:
|
||||
|
||||
#+begin_src bash
|
||||
OBJECTS="qmckl_f.o"
|
||||
for i in $(ls qmckl_*.c qmckl_*f.f90) ; do
|
||||
FILE=${i%.*}
|
||||
OBJECTS+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
for tests in C:
|
||||
|
||||
#+begin_src bash
|
||||
TESTS=""
|
||||
for i in $(ls test_qmckl_*.c) ; do
|
||||
FILE=${i%.c}
|
||||
TESTS+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
and for tests in Fortran:
|
||||
|
||||
#+begin_src bash
|
||||
TESTS_F=""
|
||||
for i in $(ls test_qmckl_*_f.f90) ; do
|
||||
FILE=${i%.f90}
|
||||
TESTS_F+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
Finally, we append the variables to the Makefile
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
cat << EOF > ${OUTPUT}
|
||||
.POSIX:
|
||||
.SUFFIXES:
|
||||
|
||||
package = @PACKAGE_TARNAME@
|
||||
version = @PACKAGE_VERSION@
|
||||
|
||||
# VPATH-related substitution variables
|
||||
srcdir = @srcdir@
|
||||
VPATH = @srcdir@
|
||||
|
||||
prefix = @prefix@
|
||||
|
||||
CC = @CC@
|
||||
DEFS = @DEFS@
|
||||
CFLAGS = @CFLAGS@ -I\$(top_srcdir)/munit/ -I\$(top_srcdir)/include -I.
|
||||
CPPFLAGS = @CPPFLAGS@
|
||||
LIBS = @LIBS@
|
||||
|
||||
FC = @FC@
|
||||
FCFLAGS= @FCFLAGS@
|
||||
|
||||
OBJECT_FILES=$OBJECTS
|
||||
|
||||
TESTS = $TESTS
|
||||
TESTS_F = $TESTS_F
|
||||
|
||||
LIBS = @LIBS@
|
||||
FCLIBS = @FCLIBS@
|
||||
EOF
|
||||
|
||||
export
|
||||
echo '
|
||||
<<rules>>
|
||||
' >> ${OUTPUT}
|
||||
|
||||
#+end_src
|
||||
|
||||
and the rules:
|
||||
|
||||
#+NAME: rules
|
||||
#+begin_src makefile :tangle no
|
||||
top_srcdir=$(srcdir)/..
|
||||
shared_lib=$(top_srcdir)/lib/libqmckl.so
|
||||
static_lib=$(top_srcdir)/lib/libqmckl.a
|
||||
qmckl_h=$(top_srcdir)/include/qmckl.h
|
||||
qmckl_f=$(top_srcdir)/share/qmckl/fortran/qmckl_f.f90
|
||||
munit=$(top_srcdir)/munit/munit.c
|
||||
|
||||
datarootdir=$(prefix)/share
|
||||
datadir=$(datarootdir)
|
||||
docdir=$(datarootdir)/doc/$(package)
|
||||
htmldir=$(docdir)/html
|
||||
libdir=$(prefix)/lib
|
||||
includedir=$(prefix)/include
|
||||
fortrandir=$(datarootdir)/$(package)/fortran
|
||||
|
||||
|
||||
shared: $(shared_lib)
|
||||
static: $(static_lib)
|
||||
|
||||
|
||||
all: shared static
|
||||
|
||||
$(shared_lib): $(OBJECT_FILES)
|
||||
$(CC) -shared $(OBJECT_FILES) -o $(shared_lib)
|
||||
|
||||
$(static_lib): $(OBJECT_FILES)
|
||||
$(AR) rcs $(static_lib) $(OBJECT_FILES)
|
||||
|
||||
|
||||
# Test
|
||||
|
||||
qmckl_f.o: $(qmckl_f)
|
||||
$(FC) $(FCFLAGS) -c $(qmckl_f) -o $@
|
||||
|
||||
test_qmckl: test_qmckl.c $(qmckl_h) $(static_lib) $(TESTS) $(TESTS_F)
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) $(munit) $(TESTS) $(TESTS_F) \
|
||||
$(static_lib) $(LIBS) $(FCLIBS) test_qmckl.c -o $@
|
||||
|
||||
test_qmckl_shared: test_qmckl.c $(qmckl_h) $(shared_lib) $(TESTS) $(TESTS_F)
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) \
|
||||
-Wl,-rpath,$(top_srcdir)/lib -L$(top_srcdir)/lib $(munit) $(TESTS) \
|
||||
$(TESTS_F) -lqmckl $(LIBS) $(FCLIBS) test_qmckl.c -o $@
|
||||
|
||||
check: test_qmckl test_qmckl_shared
|
||||
./test_qmckl
|
||||
|
||||
clean:
|
||||
$(RM) -- *.o *.mod $(shared_lib) $(static_lib) test_qmckl
|
||||
|
||||
|
||||
|
||||
|
||||
install:
|
||||
install -d $(DESTDIR)$(prefix)/lib
|
||||
install -d $(DESTDIR)$(prefix)/include
|
||||
install -d $(DESTDIR)$(prefix)/share/qmckl/fortran
|
||||
install -d $(DESTDIR)$(prefix)/share/doc/qmckl/html/
|
||||
install -d $(DESTDIR)$(prefix)/share/doc/qmckl/text/
|
||||
install $(shared_lib) $(DESTDIR)$(libdir)/
|
||||
install $(static_lib) $(DESTDIR)$(libdir)/
|
||||
install $(qmckl_h) $(DESTDIR)$(includedir)
|
||||
install $(qmckl_f) $(DESTDIR)$(fortrandir)
|
||||
install $(top_srcdir)/share/doc/qmckl/html/*.html $(DESTDIR)$(docdir)/html/
|
||||
install $(top_srcdir)/share/doc/qmckl/html/*.css $(DESTDIR)$(docdir)/html/
|
||||
install $(top_srcdir)/share/doc/qmckl/text/*.txt $(DESTDIR)$(docdir)/text/
|
||||
|
||||
uninstall:
|
||||
rm $(DESTDIR)$(libdir)/libqmckl.so
|
||||
rm $(DESTDIR)$(libdir)/libqmckl.a
|
||||
rm $(DESTDIR)$(includedir)/qmckl.h
|
||||
rm -rf $(DESTDIR)$(datarootdir)/$(package)
|
||||
rm -rf $(DESTDIR)$(docdir)
|
||||
|
||||
.SUFFIXES: .c .f90 .o
|
||||
|
||||
.c.o:
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) -c $*.c -o $*.o
|
||||
|
||||
.f90.o: qmckl_f.o
|
||||
$(FC) $(FCFLAGS) -c $*.f90 -o $*.o
|
||||
|
||||
.PHONY: check cppcheck clean all
|
||||
#+end_src
|
||||
|
||||
* Script to tangle the org-mode files
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle tangle.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
#+begin_src bash
|
||||
# <<header()>>
|
||||
|
||||
<<check_src>>
|
||||
#+end_src
|
||||
|
||||
This file needs to be run from the QMCKL =src= directory.
|
||||
|
||||
It tangles all the files in the directory. It uses the
|
||||
=config_tangle.el= file, which contains information required to
|
||||
compute the current file names using for example ~(eval c)~ to get
|
||||
the name of the produced C file.
|
||||
|
||||
The file is not tangled if the last modification date of the org
|
||||
file is less recent than one of the tangled files.
|
||||
|
||||
#+begin_src bash
|
||||
function tangle()
|
||||
{
|
||||
local org_file=$1
|
||||
local c_file=${org_file%.org}.c
|
||||
local f_file=${org_file%.org}.f90
|
||||
|
||||
if [[ ${org_file} -ot ${c_file} ]] ; then
|
||||
return
|
||||
elif [[ ${org_file} -ot ${f_file} ]] ; then
|
||||
return
|
||||
fi
|
||||
emacs --batch ${org_file} --load=${top_srcdir}/tools/config_tangle.el -f org-babel-tangle
|
||||
}
|
||||
|
||||
for i in $@
|
||||
do
|
||||
echo "--- ${i} ----"
|
||||
tangle ${i}
|
||||
done
|
||||
#+end_src
|
||||
|
||||
* Script to build the final qmckl.h file
|
||||
:PROPERTIES:
|
||||
:header-args:bash: :tangle build_qmckl_h.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
# <<header()>>
|
||||
|
||||
#+end_src
|
||||
|
||||
#+NAME: qmckl-header
|
||||
#+begin_src text :noweb yes
|
||||
------------------------------------------
|
||||
QMCkl - Quantum Monte Carlo kernel library
|
||||
------------------------------------------
|
||||
|
||||
Documentation : <<url-web()>>
|
||||
Issues : <<url-issues()>>
|
||||
|
||||
<<license()>>
|
||||
|
||||
|
||||
#+end_src
|
||||
|
||||
All the produced header files are concatenated in the =qmckl.h=
|
||||
file, located in the include directory. The =*_private.h= files
|
||||
are excluded.
|
||||
|
||||
Put =.h= files in the correct order:
|
||||
|
||||
#+begin_src bash
|
||||
HEADERS=""
|
||||
for i in $(cat table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_type.h "
|
||||
done
|
||||
|
||||
for i in $(cat table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_func.h "
|
||||
done
|
||||
#+end_src
|
||||
|
||||
Generate C header file
|
||||
|
||||
#+begin_src bash
|
||||
OUTPUT="${top_srcdir}/include/qmckl.h"
|
||||
|
||||
cat << EOF > ${OUTPUT}
|
||||
/*
|
||||
,* <<qmckl-header>>
|
||||
,*/
|
||||
|
||||
#ifndef __QMCKL_H__
|
||||
#define __QMCKL_H__
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <stdint.h>
|
||||
#include <stdbool.h>
|
||||
EOF
|
||||
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
if [[ -f $i ]] ; then
|
||||
cat $i >> ${OUTPUT}
|
||||
fi
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
#endif
|
||||
EOF
|
||||
#+end_src
|
||||
|
||||
Generate Fortran interface file from all =qmckl_*_fh.f90= files
|
||||
|
||||
#+begin_src bash
|
||||
HEADERS_TYPE="qmckl_*_fh_type.f90"
|
||||
HEADERS="qmckl_*_fh_func.f90"
|
||||
|
||||
OUTPUT="${top_srcdir}/share/qmckl/fortran/qmckl_f.f90"
|
||||
cat << EOF > ${OUTPUT}
|
||||
!
|
||||
! <<qmckl-header>>
|
||||
!
|
||||
module qmckl
|
||||
use, intrinsic :: iso_c_binding
|
||||
EOF
|
||||
|
||||
for i in ${HEADERS_TYPE}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
done
|
||||
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
end module qmckl
|
||||
EOF
|
||||
#+end_src
|
||||
|
||||
* Script to build the documentation
|
||||
:PROPERTIES:
|
||||
:header-args:bash: :tangle build_doc.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
First define readonly global variables.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
readonly DOCS=${top_srcdir}/share/doc/qmckl/
|
||||
readonly SRC=${top_srcdir}/src/
|
||||
readonly HTMLIZE=${DOCS}/html/htmlize.el
|
||||
readonly CONFIG_DOC=${top_srcdir}/tools/config_doc.el
|
||||
readonly CONFIG_TANGLE=${top_srcdir}/tools/config_tangle.el
|
||||
#+end_src
|
||||
|
||||
Check that all the defined global variables correspond to files.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function check_preconditions()
|
||||
{
|
||||
if [[ -z ${top_srcdir} ]]
|
||||
then
|
||||
print "top_srcdir is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
for dir in ${DOCS}/html ${DOCS}/text ${SRC}
|
||||
do
|
||||
if [[ ! -d ${dir} ]]
|
||||
then
|
||||
print "${dir} not found"
|
||||
exit 2
|
||||
fi
|
||||
done
|
||||
|
||||
for file in ${CONFIG_DOC} ${CONFIG_TANGLE}
|
||||
do
|
||||
if [[ ! -f ${file} ]]
|
||||
then
|
||||
print "${file} not found"
|
||||
exit 3
|
||||
fi
|
||||
done
|
||||
}
|
||||
#+end_src
|
||||
|
||||
~install_htmlize~ installs the htmlize Emacs plugin if the
|
||||
=htmlize.el= file is not present.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function install_htmlize()
|
||||
{
|
||||
local url="https://github.com/hniksic/emacs-htmlize"
|
||||
local repo="emacs-htmlize"
|
||||
|
||||
[[ -f ${HTMLIZE} ]] || (
|
||||
cd ${DOCS}/html
|
||||
git clone ${url} \
|
||||
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
||||
&& rm -rf ${repo}
|
||||
cd -
|
||||
)
|
||||
|
||||
# Assert htmlize is installed
|
||||
[[ -f ${HTMLIZE} ]] \
|
||||
|| exit 1
|
||||
}
|
||||
#+end_src
|
||||
|
||||
Extract documentation from an org-mode file.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function extract_doc()
|
||||
{
|
||||
local org=$1
|
||||
local local_html=${SRC}/${org%.org}.html
|
||||
local local_text=${SRC}/${org%.org}.txt
|
||||
local html=${DOCS}/html/${org%.org}.html
|
||||
local text=${DOCS}/text/${org%.org}.txt
|
||||
|
||||
if [[ -f ${html} && ${org} -ot ${html} ]]
|
||||
then
|
||||
return
|
||||
fi
|
||||
emacs --batch \
|
||||
--load ${HTMLIZE} \
|
||||
--load ${CONFIG_DOC} \
|
||||
${org} \
|
||||
--load ${CONFIG_TANGLE} \
|
||||
-f org-html-export-to-html \
|
||||
-f org-ascii-export-to-ascii
|
||||
mv ${local_html} ${DOCS}/html
|
||||
mv ${local_text} ${DOCS}/text
|
||||
|
||||
}
|
||||
#+end_src
|
||||
|
||||
The main function of the script.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function main() {
|
||||
|
||||
check_preconditions || exit 1
|
||||
|
||||
# Install htmlize if needed
|
||||
install_htmlize || exit 2
|
||||
|
||||
# Create documentation
|
||||
cd ${SRC} \
|
||||
|| exit 3
|
||||
|
||||
for i in *.org
|
||||
do
|
||||
echo
|
||||
echo "======= ${i} ======="
|
||||
extract_doc ${i}
|
||||
done
|
||||
|
||||
if [[ $? -eq 0 ]]
|
||||
then
|
||||
cd ${DOCS}/html
|
||||
rm -f index.html
|
||||
ln README.html index.html
|
||||
exit 0
|
||||
else
|
||||
exit 3
|
||||
fi
|
||||
}
|
||||
main
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -48,7 +48,7 @@ def main():
|
||||
c_test_o = "tests/test_"+i+".$(OBJEXT)"
|
||||
f_test_o = "tests/test_"+i+"_f.$(OBJEXT)"
|
||||
c_test = "tests/test_"+i+".c"
|
||||
f_test = "tests/test_"+i+"_f.f90"
|
||||
f_test = "tests/test_"+i+"_f.F90"
|
||||
html = "share/doc/qmckl/html/"+i+".html"
|
||||
text = "share/doc/qmckl/text/"+i+".txt"
|
||||
|
||||
@ -60,10 +60,10 @@ def main():
|
||||
h_type=i+"_type.h"
|
||||
h_private_func=i+"_private_func.h"
|
||||
h_private_type=i+"_private_type.h"
|
||||
f90=i+"_f.f90"
|
||||
F90=i+"_f.F90"
|
||||
fo=i+"_f.$(OBJEXT)"
|
||||
fh_func=i+"_fh_func.f90"
|
||||
fh_type=i+"_fh_type.f90"
|
||||
fh_func=i+"_fh_func.F90"
|
||||
fh_type=i+"_fh_type.F90"
|
||||
|
||||
ORG_FILES += [org]
|
||||
TANGLED_FILES += [tangled]
|
||||
@ -132,17 +132,17 @@ def main():
|
||||
DEPS[h_private_func] = [tangled]
|
||||
|
||||
if "(eval f)" in grep:
|
||||
F_FILES += [f90]
|
||||
F_FILES += [F90]
|
||||
|
||||
if f90 in DEPS:
|
||||
DEPS[f90] += [tangled, "$(src_qmckl_fo)"]
|
||||
if F90 in DEPS:
|
||||
DEPS[F90] += [tangled, "$(src_qmckl_fo)"]
|
||||
else:
|
||||
DEPS[f90] = [tangled, "$(src_qmckl_fo)"]
|
||||
DEPS[F90] = [tangled, "$(src_qmckl_fo)"]
|
||||
|
||||
if fo in DEPS:
|
||||
DEPS[fo] += [f90, "$(src_qmckl_fo)"]
|
||||
DEPS[fo] += [F90, "$(src_qmckl_fo)"]
|
||||
else:
|
||||
DEPS[fo] = [f90, "$(src_qmckl_fo)"]
|
||||
DEPS[fo] = [F90, "$(src_qmckl_fo)"]
|
||||
|
||||
if "(eval fh_func)" in grep:
|
||||
FH_FUNC_FILES += [fh_func]
|
||||
|
||||
@ -1,9 +1,9 @@
|
||||
#!/bin/sh
|
||||
# Script to build the final src/qmckl_f.f90 file
|
||||
# Script to build the final src/qmckl_f.F90 file
|
||||
|
||||
set -e
|
||||
|
||||
# All the produced header files are concatenated in the =src/qmckl_f.f90=
|
||||
# All the produced header files are concatenated in the =src/qmckl_f.F90=
|
||||
# file, located in the share/qmckl/fortran directory.
|
||||
|
||||
|
||||
@ -30,8 +30,8 @@ fi
|
||||
# Generate Fortran interface file
|
||||
# -------------------------------
|
||||
|
||||
HEADERS_TYPE="src/qmckl_*_fh_type.f90"
|
||||
HEADERS="src/qmckl_*_fh_func.f90"
|
||||
HEADERS_TYPE="src/qmckl_*_fh_type.F90"
|
||||
HEADERS="src/qmckl_*_fh_func.F90"
|
||||
|
||||
cat << EOF > ${src_qmckl_f}
|
||||
!
|
||||
|
||||
@ -39,15 +39,15 @@
|
||||
(setq src (concat top_builddir "/src/"))
|
||||
(setq tests (concat top_builddir "/tests/"))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq f (concat src name "_f.f90"))
|
||||
(setq fh_func (concat src name "_fh_func.f90"))
|
||||
(setq fh_type (concat src name "_fh_type.f90"))
|
||||
(setq f (concat src name "_f.F90"))
|
||||
(setq fh_func (concat src name "_fh_func.F90"))
|
||||
(setq fh_type (concat src name "_fh_type.F90"))
|
||||
(setq c (concat src name ".c"))
|
||||
(setq h_func (concat src name "_func.h"))
|
||||
(setq h_type (concat src name "_type.h"))
|
||||
(setq h_private_type (concat src name "_private_type.h"))
|
||||
(setq h_private_func (concat src name "_private_func.h"))
|
||||
(setq c_test (concat tests "test_" name ".c"))
|
||||
(setq f_test (concat tests "test_" name "_f.f90"))
|
||||
(setq f_test (concat tests "test_" name "_f.F90"))
|
||||
(org-babel-lob-ingest (concat srcdir "/tools/lib.org"))
|
||||
|
||||
|
||||
@ -22,7 +22,7 @@ function tangle()
|
||||
{
|
||||
local org_file=$1
|
||||
local c_file=${org_file%.org}.c
|
||||
local f_file=${org_file%.org}.f90
|
||||
local f_file=${org_file%.org}.F90
|
||||
|
||||
if [[ ${org_file} -ot ${c_file} ]] ; then
|
||||
return
|
||||
|
||||
Loading…
Reference in New Issue
Block a user