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clean

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Yann Damour 2023-03-11 23:40:52 +01:00
parent 0b728d62e7
commit 46d0a7388b
2 changed files with 1 additions and 10 deletions
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9
src/mol_properties/multi_s_deriv_1.irp.f
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@ -27,16 +27,7 @@
do istate = 1, N_states do istate = 1, N_states
do i = 1, mo_num do i = 1, mo_num
! Diag part
multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_x(i,i)
multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_y(i,i)
multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_z(i,i)
do j = 1, mo_num do j = 1, mo_num
if (i == j) then
cycle
endif
! Extra diag part
multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i) multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i)
multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i) multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i)
multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i) multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i)

2
src/mol_properties/properties.irp.f
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@ -3,7 +3,7 @@ program mol_properties
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Run the propertie calculations ! Calculation of the properties
END_DOC END_DOC
read_wf = .True. read_wf = .True.