int1_coul Interface

public interface int1_coul

Called by

interface~~int1_coul~~CalledByGraph interface~int1_coul int1_coul proc~omp_hst omp_hst proc~omp_hst->interface~int1_coul proc~int1e int1e proc~int1e->proc~omp_hst

Module Procedures

private subroutine int1_coul_xyzc(cntp, xyzc, nat, chgtol, blk)

@brief Compute contracted block of Coulomb 1e integrals @param[in] cntp shell pair data @param[in] xyzc coordinates and charges of particles @param[in] nat number of particles @param[in] chgtol cut-off for charge @param[inout] blk block of 1e Coulomb integrals @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cntp
real(kind=real64), intent(in), contiguous :: xyzc(:)
integer, intent(in) :: nat
real(kind=real64), intent(in) :: chgtol
real(kind=real64), intent(inout), contiguous :: blk(:)

private subroutine int1_coul_x_y_z_c(cntp, x, y, z, c, nat, chgtol, blk)

@brief Compute contracted block of Coulomb 1e integrals @param[in] cntp shell pair data @param[in] x X coordinates of charged particles @param[in] y Y coordinates of charged particles @param[in] z Z coordinates of charged particles @param[in] c charges of particles @param[in] nat number of particles @param[in] chgtol cut-off for charge @param[inout] blk block of 1e Coulomb integrals @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cntp
real(kind=REAL64), intent(in), CONTIGUOUS :: x(:)
real(kind=REAL64), intent(in), CONTIGUOUS :: y(:)
real(kind=REAL64), intent(in), CONTIGUOUS :: z(:)
real(kind=REAL64), intent(in), CONTIGUOUS :: c(:)
integer, intent(in) :: nat
real(kind=REAL64), intent(in) :: chgtol
real(kind=REAL64), intent(inout), CONTIGUOUS :: blk(:)

private subroutine int1_coul_xyz_c(cntp, xyz, c, nat, chgtol, blk)

@brief Compute contracted block of Coulomb 1e integrals @param[in] cntp shell pair data @param[in] xyz coordinates of particles @param[in] c charges of particles @param[in] nat number of particles @param[in] chgtol cut-off for charge @param[inout] blk block of 1e Coulomb integrals @author Vladimir Mironov @date Sep, 2018 Initial release

Arguments

Type IntentOptional Attributes Name
type(shpair_t), intent(in) :: cntp
real(kind=REAL64), intent(in), CONTIGUOUS :: xyz(:,:)
real(kind=REAL64), intent(in), CONTIGUOUS :: c(:)
integer, intent(in) :: nat
real(kind=REAL64), intent(in) :: chgtol
real(kind=REAL64), intent(inout), CONTIGUOUS :: blk(:)