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kpts diag

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This commit is contained in:
Kevin Gasperich 2020-03-20 14:20:04 -05:00
parent d0fe9aad4f
commit 2371bdf9a3
4 changed files with 28 additions and 12 deletions
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10
src/mo_one_e_ints/kin_mo_ints.irp.f
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@ -30,9 +30,13 @@ BEGIN_PROVIDER [ double precision, mo_kinetic_integrals_diag,(mo_num)]
END_DOC
if (is_complex) then
PROVIDE mo_kinetic_integrals_complex
do i=1,mo_num
mo_kinetic_integrals_diag(i) = dble(mo_kinetic_integrals_complex(i,i))
integer :: k,i_shft
PROVIDE mo_kinetic_integrals_kpts
do k=1,kpt_num
i_shft = (k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
mo_kinetic_integrals_diag(i+i_shft) = dble(mo_kinetic_integrals_kpts(i,i,k))
enddo
enddo
else
PROVIDE mo_kinetic_integrals

10
src/mo_one_e_ints/mo_one_e_ints.irp.f
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@ -33,9 +33,13 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals_diag,(mo_num)]
END_DOC
if (is_complex) then
PROVIDE mo_one_e_integrals_complex
do i=1,mo_num
mo_one_e_integrals_diag(i) = dble(mo_one_e_integrals_complex(i,i))
integer :: k,i_shft
PROVIDE mo_one_e_integrals_kpts
do k=1,kpt_num
i_shft = (k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
mo_one_e_integrals_diag(i+i_shft) = dble(mo_one_e_integrals_kpts(i,i,k))
enddo
enddo
else
PROVIDE mo_one_e_integrals

10
src/mo_one_e_ints/pot_mo_ints.irp.f
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@ -52,9 +52,13 @@ BEGIN_PROVIDER [ double precision, mo_integrals_n_e_diag,(mo_num)]
END_DOC
if (is_complex) then
PROVIDE mo_integrals_n_e_complex
do i=1,mo_num
mo_integrals_n_e_diag(i) = dble(mo_integrals_n_e_complex(i,i))
integer :: k,i_shft
PROVIDE mo_integrals_n_e_kpts
do k=1,kpt_num
i_shft = (k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
mo_integrals_n_e_diag(i+i_shft) = dble(mo_integrals_n_e_kpts(i,i,k))
enddo
enddo
else
PROVIDE mo_integrals_n_e

10
src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
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@ -33,9 +33,13 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_integrals_diag,(mo_num)]
END_DOC
if (is_complex) then
PROVIDE mo_pseudo_integrals_complex
do i=1,mo_num
mo_pseudo_integrals_diag(i) = dble(mo_pseudo_integrals_complex(i,i))
integer :: k,i_shft
PROVIDE mo_pseudo_integrals_kpts
do k=1,kpt_num
i_shft = (k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
mo_pseudo_integrals_diag(i+i_shft) = dble(mo_pseudo_integrals_kpts(i,i,k))
enddo
enddo
else
PROVIDE mo_pseudo_integrals