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Searched refs:do_ewald_r3 (Results 1 – 25 of 28) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dse_core_core.F129 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
194 IF (se_int_control%do_ewald_r3) THEN
211 IF (se_int_control%do_ewald_r3) THEN
H A Dsemi_empirical_types.F136 LOGICAL :: do_ewald_r3 component
567 SUBROUTINE setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, & argument
570 LOGICAL, INTENT(IN) :: shortrange, do_ewald_r3, do_ewald_gks local
575 se_int_control%do_ewald_r3 = do_ewald_r3
H A Dse_fock_matrix.F180 IF (se_control%do_ewald_r3) THEN
H A Dsemi_empirical_expns3_methods.F55 IF (se_control%do_ewald_r3) THEN
H A Dqmmm_se_forces.F132 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dse_fock_matrix_exchange.F139 … do_ewald_r3=.FALSE., do_ewald_gks=.FALSE., integral_screening=integral_screening, &
H A Dqmmm_se_energy.F157 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dse_fock_matrix_coulomb.F182 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
910 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
H A Dcp_control_utils.F955 qs_control%se_control%do_ewald_r3 = .FALSE.
959 qs_control%se_control%do_ewald_r3 = .FALSE.
963 qs_control%se_control%do_ewald_r3 = .FALSE.
972 qs_control%se_control%do_ewald_r3 = .TRUE.
H A Dsemi_empirical_int_num.F530 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
702 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dcp_control_types.F134 LOGICAL :: do_ewald, do_ewald_r3, do_ewald_gks component
H A Dsemi_empirical_int_utils.F84 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
160 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
984 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
1066 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
H A Dsemi_empirical_int_ana.F374 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
682 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dse_core_core.F129 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
194 IF (se_int_control%do_ewald_r3) THEN
211 IF (se_int_control%do_ewald_r3) THEN
H A Dsemi_empirical_types.F136 LOGICAL :: do_ewald_r3 component
567 SUBROUTINE setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, & argument
570 LOGICAL, INTENT(IN) :: shortrange, do_ewald_r3, do_ewald_gks local
575 se_int_control%do_ewald_r3 = do_ewald_r3
H A Dse_fock_matrix.F180 IF (se_control%do_ewald_r3) THEN
H A Dsemi_empirical_expns3_methods.F55 IF (se_control%do_ewald_r3) THEN
H A Dse_fock_matrix_exchange.F139 … do_ewald_r3=.FALSE., do_ewald_gks=.FALSE., integral_screening=integral_screening, &
H A Dqmmm_se_forces.F132 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dqmmm_se_energy.F157 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dse_fock_matrix_coulomb.F182 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
910 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
H A Dcp_control_utils.F945 qs_control%se_control%do_ewald_r3 = .FALSE.
949 qs_control%se_control%do_ewald_r3 = .FALSE.
953 qs_control%se_control%do_ewald_r3 = .FALSE.
962 qs_control%se_control%do_ewald_r3 = .TRUE.
H A Dsemi_empirical_int_num.F530 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
702 … CALL setup_se_int_control_type(se_int_control_off, shortrange=.FALSE., do_ewald_r3=.FALSE., &
H A Dcp_control_types.F131 LOGICAL :: do_ewald, do_ewald_r3, do_ewald_gks component
H A Dsemi_empirical_int_utils.F84 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
160 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
984 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
1066 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN

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