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https://github.com/TREX-CoE/qmckl.git
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Fix Cray fortran errors
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b2395ece87
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e0abd84059
@ -3400,9 +3400,9 @@ function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
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integer (qmckl_context) , intent(in) , value :: context
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integer (qmckl_context) , intent(in) , value :: context
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real (c_double) , intent(in) :: X(3), R(3)
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real (c_double) , intent(in) :: X(3), R(3)
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: ldv
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real (c_double) , intent(in) :: A(n)
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real (c_double) , intent(in) :: A(n)
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real (c_double) , intent(out) :: VGL(ldv,5)
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real (c_double) , intent(out) :: VGL(ldv,5)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer (qmckl_exit_code) :: info
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integer (qmckl_exit_code) :: info
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integer*8 :: i,j
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integer*8 :: i,j
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@ -4532,10 +4532,10 @@ function qmckl_ao_polynomial_vgl_doc (context, &
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real (c_double ) , intent(in) :: R(3)
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real (c_double ) , intent(in) :: R(3)
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int64_t) , intent(inout) :: 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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integer (c_int64_t) , intent(in) , value :: ldl
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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 (c_int64_t) , intent(in) , value :: ldv
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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,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer(qmckl_exit_code) :: info
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integer(qmckl_exit_code) :: info
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@ -4788,10 +4788,10 @@ function qmckl_ao_polynomial_transp_vgl_doc (context, &
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real (c_double ) , intent(in) :: R(3)
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real (c_double ) , intent(in) :: R(3)
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int64_t) , intent(inout) :: 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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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double ) , intent(out) :: VGL(ldv,5)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer (c_int64_t) , intent(in) , value :: ldv
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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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integer(qmckl_exit_code) :: info
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integer(qmckl_exit_code) :: info
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@ -1757,10 +1757,10 @@ end function qmckl_adjugate
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#+begin_src f90 :tangle (eval f) :exports none
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#+begin_src f90 :tangle (eval f) :exports none
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subroutine adjugate2(A,LDA,B,LDB,na,det_l)
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subroutine adjugate2(A,LDA,B,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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double precision :: C(2,2)
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double precision :: C(2,2)
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@ -1776,10 +1776,10 @@ end subroutine adjugate2
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subroutine adjugate3(a,LDA,B,LDB,na,det_l)
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subroutine adjugate3(a,LDA,B,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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double precision :: C(4,3)
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double precision :: C(4,3)
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@ -1800,10 +1800,10 @@ end subroutine adjugate3
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subroutine adjugate4(a,LDA,B,LDB,na,det_l)
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subroutine adjugate4(a,LDA,B,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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double precision :: C(4,4)
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double precision :: C(4,4)
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@ -1830,10 +1830,10 @@ end subroutine adjugate4
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subroutine adjugate5(A,LDA,B,LDB,na,det_l)
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subroutine adjugate5(A,LDA,B,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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double precision :: C(8,5)
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double precision :: C(8,5)
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@ -1870,10 +1870,10 @@ end subroutine adjugate5
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subroutine cofactor2(a,LDA,b,LDB,na,det_l)
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subroutine cofactor2(a,LDA,b,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8 :: na
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integer*8 :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision :: det_l
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double precision :: det_l
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det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1)
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det_l = a(1,1)*a(2,2) - a(1,2)*a(2,1)
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@ -1885,10 +1885,10 @@ end subroutine cofactor2
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subroutine cofactor3(a,LDA,b,LDB,na,det_l)
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subroutine cofactor3(a,LDA,b,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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integer :: i
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integer :: i
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@ -1912,10 +1912,10 @@ end subroutine cofactor3
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subroutine cofactor4(a,LDA,b,LDB,na,det_l)
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subroutine cofactor4(a,LDA,b,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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integer :: i,j
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integer :: i,j
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det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
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det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
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@ -1955,10 +1955,10 @@ end subroutine cofactor4
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subroutine cofactor5(A,LDA,B,LDB,na,det_l)
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subroutine cofactor5(A,LDA,B,LDB,na,det_l)
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implicit none
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implicit none
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDA,na)
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: LDA, LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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integer :: i,j
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integer :: i,j
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@ -2163,11 +2163,11 @@ subroutine adjugate_general(context, na, A, LDA, B, LDB, det_l)
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use qmckl
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use qmckl
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implicit none
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer(qmckl_context), intent(in) :: context
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double precision, intent(in) :: A (LDA,na)
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integer*8, intent(in) :: LDA
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integer*8, intent(in) :: LDA
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double precision, intent(out) :: B (LDB,na)
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integer*8, intent(in) :: LDB
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integer*8, intent(in) :: LDB
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integer*8, intent(in) :: na
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integer*8, intent(in) :: na
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double precision, intent(in) :: A (LDA,na)
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double precision, intent(out) :: B (LDB,na)
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double precision, intent(inout) :: det_l
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double precision, intent(inout) :: det_l
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double precision :: work(LDA*max(na,64))
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double precision :: work(LDA*max(na,64))
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