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https://github.com/TREX-CoE/qmckl.git
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Transposed VGL in ao_polynomials
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src/Makefile
33
src/Makefile
@ -1,3 +1,8 @@
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COMPILER=GNU
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#COMPILER=INTEL
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#COMPILER=LLVM
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ifeq($(COMPILER),GNU)
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CC=gcc -g
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CFLAGS=-fPIC -fexceptions -Wall -Werror -Wpedantic -Wextra
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@ -5,14 +10,28 @@ FC=gfortran -g
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FFLAGS=-fPIC -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
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LIBS=-lgfortran -lm
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endif
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#CC=icc -xHost
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#CFLAGS=-fPIC -g -O2
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#
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#FC=ifort -xHost
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#FFLAGS=-fPIC -g -O2
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#
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#LIBS=-lm -lifcore -lirc
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ifeq($(COMPILER),INTEL)
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CC=icc -xHost
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CFLAGS=-fPIC -g -O2
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FC=ifort -xHost
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FFLAGS=-fPIC -g -O2
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LIBS=-lm -lifcore -lirc
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endif
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#TODO
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ifeq($(COMPILER),LLVM)
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CC=clang
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CFLAGS=-fPIC -g -O2
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FC=flang
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FFLAGS=fPIC -g -O2
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LIBS=-lm
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endif
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export CC CFLAGS FC FFLAGS LIBS
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@ -205,7 +205,7 @@ munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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| =n= | output | Number of computed polynomials |
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| =L(ldl,n)= | output | Contains a,b,c for all =n= results |
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| =ldl= | input | Leading dimension of =L= |
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| =VGL(ldv,5)= | output | Value, gradients and Laplacian of the polynomials |
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| =VGL(ldv,n)= | output | Value, gradients and Laplacian of the polynomials |
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| =ldv= | input | Leading dimension of array =VGL= |
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***** Requirements
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@ -214,12 +214,25 @@ munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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- =n= > 0
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- =lmax= >= 0
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- =ldl= >= 3
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- =ldv= >= (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
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- =ldv= >= 5
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- =X= is allocated with at least $3 \times 8$ bytes
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- =R= is allocated with at least $3 \times 8$ bytes
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- =n= >= =(lmax+1)(lmax+2)(lmax+3)/6=
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- =L= is allocated with at least $3 \times n \times 4$ bytes
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- =VGL= is allocated with at least $n \times 5 \times 8$ bytes
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- On output, =n= should be equal to (=lmax=+1)(=lmax=+2)(=lmax=+3)/6
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- =VGL= is allocated with at least $5 \times n \times 8$ bytes
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- On output, =n= should be equal to =(lmax+1)(lmax+2)(lmax+3)/6=
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- On output, the powers are given in the following order (l=a+b+c):
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- Increase values of =l=
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- Within a given value of =l=, alphabetical order of the
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string made by a*"x" + b*"y" + c*"z" (in Python notation).
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For example, with a=0, b=2 and c=1 the string is "yyz"
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***** Error codes
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| -1 | Null context |
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| -2 | Inconsistent =ldl= |
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| -3 | Inconsistent =ldv= |
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| -4 | Inconsistent =lmax= |
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***** Header
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#+BEGIN_SRC C :tangle qmckl.h
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@ -240,7 +253,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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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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real*8 , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8 , intent(in) :: ldv
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integer*8 :: i,j
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@ -264,7 +277,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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return
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endif
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if (ldv < (lmax+1)*(lmax+2)*(lmax+3)/6) then
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if (ldv < 5) then
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info = -3
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return
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endif
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@ -289,8 +302,8 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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if (info /= 0) return
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vgl(1,1) = 1.d0
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vgl(1,2:5) = 0.d0
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VGL(1,1) = 1.d0
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vgL(2:5,1) = 0.d0
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l(1:3,1) = 0
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n=1
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dd = 1.d0
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@ -310,17 +323,17 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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yz = pows(b,2) * pows(c,3)
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xz = pows(a,1) * pows(c,3)
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vgl(n,1) = xy * pows(c,3)
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vgl(1,n) = xy * pows(c,3)
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xy = dc * xy
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xz = db * xz
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yz = da * yz
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vgl(n,2) = pows(a-1,1) * yz
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vgl(n,3) = pows(b-1,2) * xz
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vgl(n,4) = pows(c-1,3) * xy
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vgl(2,n) = pows(a-1,1) * yz
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vgl(3,n) = pows(b-1,2) * xz
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vgl(4,n) = pows(c-1,3) * xy
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vgl(n,5) = &
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vgl(5,n) = &
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(da-1.d0) * pows(a-2,1) * yz + &
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(db-1.d0) * pows(b-2,2) * xz + &
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(dc-1.d0) * pows(c-2,3) * xy
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@ -332,11 +345,6 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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dd = dd + 1.d0
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end do
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if (n /= (lmax+1)*(lmax+2)*(lmax+3)/6) then
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info = -5
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return
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endif
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info = 0
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end function qmckl_ao_polynomial_vgl_f
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@ -354,7 +362,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
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integer (c_int64_t) , intent(out) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double) , intent(out) :: VGL(ldv,5)
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real (c_double) , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer, external :: qmckl_ao_polynomial_vgl_f
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@ -362,6 +370,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
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end function qmckl_ao_polynomial_vgl
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#+END_SRC
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***** Fortran interface :noexport:
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#+BEGIN_SRC f90 :tangle qmckl_f.f90
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interface
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integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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@ -374,7 +383,7 @@ end function qmckl_ao_polynomial_vgl
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real (c_double) , intent(in) :: X(3), R(3)
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integer (c_int64_t) , intent(out) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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real (c_double) , intent(out) :: VGL(ldv,5)
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real (c_double) , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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end function qmckl_ao_polynomial_vgl
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end interface
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#+END_SRC
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@ -407,7 +416,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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d = (lmax+1)*(lmax+2)*(lmax+3)/6
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allocate (L(ldl,100), VGL(ldv,5))
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allocate (L(ldl,d), VGL(ldv,d))
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test_qmckl_ao_polynomial_vgl = &
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qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv)
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@ -423,33 +432,33 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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if (L(i,j) < 0) return
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end do
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test_qmckl_ao_polynomial_vgl = -12
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if (dabs(1.d0 - VGL(j,1) / (&
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if (dabs(1.d0 - VGL(1,j) / (&
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Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**L(3,j) &
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)) > epsilon ) return
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test_qmckl_ao_polynomial_vgl = -13
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if (L(1,j) < 1) then
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if (VGL(j,2) /= 0.d0) return
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if (VGL(2,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(j,2) / (&
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if (dabs(1.d0 - VGL(2,j) / (&
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L(1,j) * Y(1)**(L(1,j)-1) * Y(2)**L(2,j) * Y(3)**L(3,j) &
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)) > epsilon ) return
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end if
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test_qmckl_ao_polynomial_vgl = -14
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if (L(2,j) < 1) then
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if (VGL(j,3) /= 0.d0) return
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if (VGL(3,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(j,3) / (&
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if (dabs(1.d0 - VGL(3,j) / (&
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L(2,j) * Y(1)**L(1,j) * Y(2)**(L(2,j)-1) * Y(3)**L(3,j) &
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)) > epsilon ) return
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end if
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test_qmckl_ao_polynomial_vgl = -15
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if (L(3,j) < 1) then
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if (VGL(j,4) /= 0.d0) return
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if (VGL(4,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(j,4) / (&
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if (dabs(1.d0 - VGL(4,j) / (&
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L(3,j) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-1) &
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)) > epsilon ) return
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end if
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@ -465,7 +474,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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if (L(3,j) > 1) then
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w = w + L(3,j) * (L(3,j)-1) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-2)
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end if
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if (dabs(1.d0 - VGL(j,5) / w) > epsilon ) return
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if (dabs(1.d0 - VGL(5,j) / w) > epsilon ) return
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end do
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test_qmckl_ao_polynomial_vgl = 0
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