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quantum_package/src/Nuclei/nuclei.irp.f

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Fortran
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BEGIN_PROVIDER [ integer, nucl_num ]
&BEGIN_PROVIDER [ integer, nucl_num_aligned ]
implicit none
BEGIN_DOC
! Number of nuclei
END_DOC
PROVIDE ezfio_filename
nucl_num = 0
logical :: has
call ezfio_has_nuclei_nucl_num(has)
if (has) then
call ezfio_get_nuclei_nucl_num(nucl_num)
else
print *, irp_here
stop 1
endif
ASSERT (nucl_num > 0)
integer :: align_double
nucl_num_aligned = align_double(nucl_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]
implicit none
BEGIN_DOC
! Nuclear charges
END_DOC
PROVIDE ezfio_filename
nucl_charge = -1.d0
logical :: has
call ezfio_has_nuclei_nucl_charge(has)
if (has) then
call ezfio_get_nuclei_nucl_charge(nucl_charge)
else
print *, irp_here
stop 1
endif
ASSERT (minval(nucl_charge) >= 0.d0)
END_PROVIDER
BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]
implicit none
BEGIN_DOC
! Nuclear labels
END_DOC
PROVIDE ezfio_filename
nucl_label = ""
logical :: has
call ezfio_has_nuclei_nucl_label(has)
if (has) then
call ezfio_get_nuclei_nucl_label(nucl_label)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
implicit none
BEGIN_DOC
! Nuclear coordinates in the format (:, {x,y,z})
END_DOC
PROVIDE ezfio_filename
double precision, allocatable :: buffer(:,:)
nucl_coord = 0.d0
allocate (buffer(nucl_num,3))
buffer = 0.d0
logical :: has
call ezfio_has_nuclei_nucl_coord(has)
if (.not.has) then
print *, irp_here
stop 1
endif
call ezfio_get_nuclei_nucl_coord(buffer)
integer :: i,j
do i=1,3
do j=1,nucl_num
nucl_coord(j,i) = buffer(j,i)
enddo
enddo
deallocate(buffer)
character*(64), parameter :: f = '(A16, 4(X,F12.6))'
character*(64), parameter :: ft= '(A16, 4(X,A12 ))'
double precision, parameter :: a0= 0.529177249d0
call write_time(output_Nuclei)
write(output_Nuclei,'(A)') ''
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
write(output_Nuclei,'(A)') '==============================='
write(output_Nuclei,'(A)') ''
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,*) &
' Atom Charge X Y Z '
write(output_Nuclei,ft) &
'================','============','============','============','============'
do i=1,nucl_num
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
nucl_coord(i,1)*a0, &
nucl_coord(i,2)*a0, &
nucl_coord(i,3)*a0
enddo
write(output_Nuclei,ft) &
'================','============','============','============','============'
write(output_Nuclei,'(A)') ''
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]
implicit none
BEGIN_DOC
! Transposed array of nucl_coord
END_DOC
integer :: i, k
nucl_coord_transp = 0.d0
do i=1,nucl_num
nucl_coord_transp(1,i) = nucl_coord(i,1)
nucl_coord_transp(2,i) = nucl_coord(i,2)
nucl_coord_transp(3,i) = nucl_coord(i,3)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]
&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]
implicit none
BEGIN_DOC
! nucl_dist : Nucleus-nucleus distances
! nucl_dist_2 : Nucleus-nucleus distances squared
! nucl_dist_vec : Nucleus-nucleus distances vectors
END_DOC
integer :: ie1, ie2, l
integer,save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
nucl_dist = 0.d0
nucl_dist_2 = 0.d0
nucl_dist_vec_x = 0.d0
nucl_dist_vec_y = 0.d0
nucl_dist_vec_z = 0.d0
endif
do ie2 = 1,nucl_num
!DEC$ VECTOR ALWAYS
!DEC$ VECTOR ALIGNED
do ie1 = 1,nucl_num_aligned
nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
enddo
!DEC$ VECTOR ALWAYS
!DEC$ VECTOR ALIGNED
do ie1 = 1,nucl_num_aligned
nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +&
nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
ASSERT (nucl_dist(ie1,ie2) > 0.d0)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, positive_charge_barycentre,(3)]
implicit none
BEGIN_DOC
! Centroid of the positive charges
END_DOC
integer :: l
positive_charge_barycentre(1) = 0.d0
positive_charge_barycentre(2) = 0.d0
positive_charge_barycentre(3) = 0.d0
do l = 1, nucl_num
positive_charge_barycentre(1) += nucl_charge(l) * nucl_coord(l,1)
positive_charge_barycentre(2) += nucl_charge(l) * nucl_coord(l,2)
positive_charge_barycentre(3) += nucl_charge(l) * nucl_coord(l,3)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
implicit none
BEGIN_DOC
! Nuclear repulsion energy
END_DOC
integer :: k,l
double precision :: Z12, r2, x(3)
nuclear_repulsion = 0.d0
do l = 1, nucl_num
do k = 1, nucl_num
if(k == l) then
cycle
endif
Z12 = nucl_charge(k)*nucl_charge(l)
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
nuclear_repulsion += Z12/dsqrt(r2)
enddo
enddo
nuclear_repulsion *= 0.5d0
call write_time(output_Nuclei)
call write_double(output_Nuclei,nuclear_repulsion, &
'Nuclear repulsion energy')
END_PROVIDER
BEGIN_PROVIDER [ character*(128), element_name, (36)]
BEGIN_DOC
! Array of the name of element, sorted by nuclear charge (integer)
END_DOC
element_name(1) = 'H'
element_name(2) = 'He'
element_name(3) = 'Li'
element_name(4) = 'Be'
element_name(5) = 'B'
element_name(6) = 'C'
element_name(7) = 'N'
element_name(8) = 'O'
element_name(9) = 'F'
element_name(10) = 'Ne'
element_name(11) = 'Na'
element_name(12) = 'Mg'
element_name(13) = 'Al'
element_name(14) = 'Si'
element_name(15) = 'P'
element_name(16) = 'S'
element_name(17) = 'Cl'
element_name(18) = 'Ar'
element_name(19) = 'K'
element_name(20) = 'Ca'
element_name(21) = 'Sc'
element_name(22) = 'Ti'
element_name(23) = 'V'
element_name(24) = 'Cr'
element_name(25) = 'Mn'
element_name(26) = 'Fe'
element_name(27) = 'Co'
element_name(28) = 'Ni'
element_name(29) = 'Cu'
element_name(30) = 'Zn'
element_name(31) = 'Ga'
element_name(32) = 'Ge'
element_name(33) = 'As'
element_name(34) = 'Se'
element_name(35) = 'Br'
element_name(36) = 'Kr'
END_PROVIDER
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