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Code Issues Releases Wiki Activity

Fix pseudos

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This commit is contained in:
Anthony Scemama 2022-01-10 13:19:22 +01:00
parent 5761cc4e30
commit a11bbf629d
1 changed files with 65 additions and 63 deletions
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128
devel/trexio/export_trexio.irp.f
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@ -71,99 +71,101 @@ subroutine run
! Pseudo-potentials ! Pseudo-potentials
! ----------------- ! -----------------
print *, 'ECP' if (do_pseudo) then
integer :: num print *, 'ECP'
integer :: num
num = 0 num = 0
do k=1,pseudo_klocmax do k=1,pseudo_klocmax
do i=1,nucl_num
if (pseudo_dz_k(i,k) /= 0.d0) then
num = num+1
end if
end do
end do
do l=0,pseudo_lmax
do k=1,pseudo_kmax
do i=1,nucl_num do i=1,nucl_num
if (pseudo_dz_kl(i,k,l) /= 0.d0) then if (pseudo_dz_k(i,k) /= 0.d0) then
num = num+1 num = num+1
end if end if
end do end do
end do end do
end do
integer, allocatable :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
double precision, allocatable :: exponent(:), coefficient(:)
allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
lmax(nucl_num) )
do i=1,nucl_num
lmax(i) = -1
do l=0,pseudo_lmax do l=0,pseudo_lmax
do k=1,pseudo_kmax do k=1,pseudo_kmax
if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then do i=1,nucl_num
lmax(i) = max(lmax(i), l) if (pseudo_dz_kl(i,k,l) /= 0.d0) then
end if num = num+1
end if
end do
end do end do
end do end do
end do
j = 0 integer, allocatable :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
do i=1,nucl_num double precision, allocatable :: exponent(:), coefficient(:)
do k=1,pseudo_klocmax
if (pseudo_dz_k_transp(k,i) /= 0.d0) then allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
j = j+1 lmax(nucl_num) )
ang_mom(j) = lmax(i)+1
nucleus_index(j) = i do i=1,nucl_num
exponent(j) = pseudo_dz_k_transp(k,i) lmax(i) = -1
coefficient(j) = pseudo_v_k_transp(k,i) do l=0,pseudo_lmax
power(j) = pseudo_n_k_transp(k,i) do k=1,pseudo_kmax
end if if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
lmax(i) = max(lmax(i), l)
end if
end do
end do
end do end do
do l=0,lmax(i) j = 0
do k=1,pseudo_kmax do i=1,nucl_num
if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then do k=1,pseudo_klocmax
if (pseudo_dz_k_transp(k,i) /= 0.d0) then
j = j+1 j = j+1
ang_mom(j) = l ang_mom(j) = lmax(i)+1
nucleus_index(j) = i nucleus_index(j) = i
exponent(j) = pseudo_dz_kl_transp(k,l,i) exponent(j) = pseudo_dz_k_transp(k,i)
coefficient(j) = pseudo_v_kl_transp(k,l,i) coefficient(j) = pseudo_v_k_transp(k,i)
power(j) = pseudo_n_kl_transp(k,l,i) power(j) = pseudo_n_k_transp(k,i)
end if end if
end do end do
do l=0,lmax(i)
do k=1,pseudo_kmax
if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
j = j+1
ang_mom(j) = l
nucleus_index(j) = i
exponent(j) = pseudo_dz_kl_transp(k,l,i)
coefficient(j) = pseudo_v_kl_transp(k,l,i)
power(j) = pseudo_n_kl_transp(k,l,i)
end if
end do
end do
end do end do
end do
lmax(:) = lmax(:)+1 lmax(:) = lmax(:)+1
rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax) rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove)) rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_num(f, num) rc = trexio_write_ecp_num(f, num)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_ang_mom(f, ang_mom) rc = trexio_write_ecp_ang_mom(f, ang_mom)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_nucleus_index(f, nucleus_index) rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_exponent(f, exponent) rc = trexio_write_ecp_exponent(f, exponent)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_coefficient(f, coefficient) rc = trexio_write_ecp_coefficient(f, coefficient)
call check_success(rc) call check_success(rc)
rc = trexio_write_ecp_power(f, power) rc = trexio_write_ecp_power(f, power)
call check_success(rc) call check_success(rc)
endif
! Basis ! Basis