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https://github.com/QuantumPackage/qp2.git
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82 lines
3.8 KiB
Fortran
82 lines
3.8 KiB
Fortran
module cfunctions
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use, intrinsic :: ISO_C_BINDING
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interface
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subroutine printcfglist(nint, ncfgs, cfglist) bind(C, name='printCFGList')
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import C_INT32_T, C_INT64_T
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integer(kind=C_INT32_T) :: nint
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integer(kind=C_INT32_T) :: ncfgs
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integer(kind=C_INT64_T) :: cfglist(nint,2,ncfgs)
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end subroutine printcfglist
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end interface
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interface
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subroutine getApqIJMatrixDims(Isomo, Jsomo, MS, rowsout, colsout) &
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bind(C, name='getApqIJMatrixDims')
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import C_INT32_T, C_INT64_T
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integer(kind=C_INT64_T),value,intent(in) :: Isomo ! CSFI
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integer(kind=C_INT64_T),value,intent(in) :: Jsomo ! CSFJ
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integer(kind=C_INT64_T),value,intent(in) :: MS ! Ms = 2*Spin
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integer(kind=C_INT32_T),intent(out):: rowsout
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integer(kind=C_INT32_T),intent(out):: colsout
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end subroutine getApqIJMatrixDims
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end interface
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interface
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subroutine getApqIJMatrixDriver(Isomo, Jsomo, orbp, orbq, &
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MS, NMO, CSFICSFJApqIJ, rowsmax, colsmax) bind(C, name='getApqIJMatrixDriverArrayInp')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT64_T),value,intent(in) :: Isomo
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integer(kind=C_INT64_T),value,intent(in) :: Jsomo
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integer(kind=C_INT32_T),value,intent(in) :: orbp
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integer(kind=C_INT32_T),value,intent(in) :: orbq
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integer(kind=C_INT64_T),value,intent(in) :: MS
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integer(kind=C_INT64_T),value,intent(in) :: NMO
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integer(kind=C_INT32_T),intent(in) :: rowsmax
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integer(kind=C_INT32_T),intent(in) :: colsmax
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real (kind=C_DOUBLE ),intent(out) :: CSFICSFJApqIJ(rowsmax,colsmax)
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!integer(kind=C_INT32_T),dimension(rowApqIJ,colApqIJ) :: ApqIJ
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end subroutine getApqIJMatrixDriver
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end interface
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interface
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subroutine getCSFtoDETTransformationMatrix(Isomo,&
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MS, rowsmax, colsmax, csftodetmatrix) bind(C, name='convertCSFtoDetBasis')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT64_T),value,intent(in) :: Isomo
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integer(kind=C_INT64_T),value,intent(in) :: MS
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integer(kind=C_INT32_T),intent(in) :: rowsmax
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integer(kind=C_INT32_T),intent(in) :: colsmax
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real (kind=C_DOUBLE ),intent(out) :: csftodetmatrix(rowsmax,colsmax)
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end subroutine getCSFtoDETTransformationMatrix
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end interface
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interface
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subroutine gramSchmidt(A, m, n, B) bind(C, name='gramSchmidt')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT32_T),value,intent(in) :: m
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integer(kind=C_INT32_T),value,intent(in) :: n
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real (kind=C_DOUBLE ),intent(in) :: A(m,n)
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real (kind=C_DOUBLE ),intent(out) :: B(m,n)
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end subroutine gramSchmidt
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end interface
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interface
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subroutine gramSchmidt_qp(A, m, n, B) bind(C, name='gramSchmidt_qp')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT32_T),value,intent(in) :: m
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integer(kind=C_INT32_T),value,intent(in) :: n
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real (kind=C_DOUBLE ),intent(in) :: A(m,n)
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real (kind=C_DOUBLE ),intent(out) :: B(m,n)
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end subroutine gramSchmidt_qp
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end interface
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end module cfunctions
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subroutine f_dgemm(TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC) &
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bind(C, name='f_dgemm')
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use iso_c_binding
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implicit none
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character, intent(in), value :: TRANSA, TRANSB
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integer, intent(in), value :: M,N,K,LDA,LDB,LDC
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double precision, intent(in), value :: ALPHA, BETA
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double precision, intent(in) :: A(LDA,*), B(LDB,*)
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double precision, intent(out) :: C(LDC,*)
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call dgemm(TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC)
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end subroutine
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