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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-04 02:48:24 +01:00
qp2/src/non_h_ints_mu/total_tc_int.irp.f

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! ---
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BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_vartc_int_chemist ...'
call wall_time(wall0)
if(test_cycle_tc) then
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_vartc_int_chemist(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
else
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_vartc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
enddo
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for ao_vartc_int_chemist ', wall1 - wall0
END_PROVIDER
! ---
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BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist ...'
call wall_time(wall0)
if(test_cycle_tc)then
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ao_tc_int_chemist = ao_tc_int_chemist_test
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else
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do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
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enddo
enddo
enddo
enddo
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endif
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_num, ao_num)]
implicit none
integer :: i, j, k, l
double precision :: wall1, wall0
print *, ' providing ao_tc_int_chemist_test ...'
call wall_time(wall0)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! ao_tc_int_chemist_test(k,i,l,j) = ao_two_e_coul(k,i,l,j)
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enddo
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_test ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num) ]
BEGIN_DOC
!
! ao_two_e_coul(k,i,l,j) = ( k i | 1/r12 | l j ) = < l k | 1/r12 | j i >
!
END_DOC
integer :: i, j, k, l
double precision :: integral
double precision, external :: get_ao_two_e_integral
PROVIDE ao_integrals_map
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:k, 2:l | 1:i, 2:j >
integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
ao_two_e_coul(k,i,l,j) = integral
enddo
enddo
enddo
enddo
END_PROVIDER
! ---