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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 14:34:30 +02:00
qp2/src/csf/cfgCI_interface.f90

64 lines
2.9 KiB
Fortran

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