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Searched refs:se_int_control (Results 1 – 25 of 30) sorted by relevance

12

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsemi_empirical_integrals.F103 CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
195 CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
266 se_int_control=se_int_control)
354 se_int_control=se_int_control)
369 se_int_control=se_int_control)
373 se_int_control=se_int_control, se_taper=se_taper)
376 se_int_control=se_int_control, se_taper=se_taper)
488 CALL drotint_gks(sepi, sepj, rij, dw=dw, se_int_control=se_int_control)
530 se_int_control=se_int_control)
534 se_int_control=se_int_control, se_taper=se_taper)
[all …]
H A Dsemi_empirical_int_num.F109 CALL terep_num(sepi, sepj, rij, rep, se_taper=se_taper, se_int_control=se_int_control)
240 IF (se_int_control%integral_screening == do_se_IS_kdso_d) THEN
431 se_int_control=se_int_control)
534 se_int_control=se_int_control_off)
536 IF (se_int_control%shortrange) THEN
538 se_int_control=se_int_control)
706 se_int_control=se_int_control_off)
708 IF (se_int_control%shortrange .OR. se_int_control%pc_coulomb_int) THEN
710 se_int_control=se_int_control)
767 se_int_control=se_int_control, se_int_screen=se_int_screen)
[all …]
H A Dsemi_empirical_int_debug.F166 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
209 CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper, se_int_control=se_int_control)
263 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
315 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
415 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
461 se_int_control=se_int_control, se_taper=se_taper)
523 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
583 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
657 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
686 …CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta, se_int_control=se_int_control, se_taper=se_ta…
[all …]
H A Dse_core_core.F108 TYPE(se_int_control_type) :: se_int_control local
129 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
145 CALL ewald_env_get(ewald_env, alpha=se_int_control%ewald_gks%alpha)
146 CALL ewald_pw_get(ewald_pw, pw_big_pool=se_int_control%ewald_gks%pw_pool, &
147 dg=se_int_control%ewald_gks%dg)
191 se_int_control=se_int_control, se_taper=se_taper)
194 IF (se_int_control%do_ewald_r3) THEN
208 anag=anag, se_int_control=se_int_control, se_taper=se_taper)
211 IF (se_int_control%do_ewald_r3) THEN
234 IF (se_int_control%do_ewald_gks) THEN
[all …]
H A Dsemi_empirical_int_debug.h34 SUBROUTINE check_dssss_nucint_ana (sepi,sepj,r,dssss,itype,se_int_control,&
45 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
59 SUBROUTINE check_dcore_nucint_ana (sepi,sepj,r,dcore,itype,se_int_control,&
70 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
94 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
112 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype,se_int_control,&
125 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
150 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
176 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
191 SUBROUTINE check_rotint_ana(sepi,sepj,rijv,w,dw,se_int_control,se_taper)
[all …]
H A Dse_fock_matrix_coulomb.F319 … se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
352 … se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
414 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
418 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
421 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
431 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
435 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
438 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
1053 se_int_control=se_int_control, se_taper=se_taper)
1098 anag=anag, se_int_control=se_int_control, se_taper=se_taper)
[all …]
H A Dsemi_empirical_int_ana.F139 se_int_control=se_int_control, lgrad=lgrad)
382 se_taper=se_taper, se_int_control=se_int_control, lgrad=l_denuc)
688 IF (se_int_control%shortrange .OR. se_int_control%pc_coulomb_int) THEN
690 se_taper=se_taper, se_int_control=se_int_control, lgrad=l_denuc)
928 CALL nucint_sp_num(sepi, sepj, rij, ssss=ssss, itype=itype, se_int_control=se_int_control, &
1014 se_int_control=se_int_control, se_int_screen=se_int_screen)
1019 se_int_control=se_int_control, se_int_screen=se_int_screen)
1025 se_int_control=se_int_control, se_int_screen=se_int_screen)
1030 se_int_control=se_int_control, se_int_screen=se_int_screen)
1611 CALL terep_sp_num(sepi, sepj, rij, rep, se_int_control=se_int_control, &
[all …]
H A Dse_fock_matrix_integrals.F86 se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
166 se_int_control=se_int_control, se_taper=se_taper, delta=delta)
314 se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
372 CALL rotint(sep, sep, rij, w, anag=anag, se_int_control=se_int_control, &
448 CALL rotint(sepi, sepj, rij, w, anag=anag, se_int_control=se_int_control, &
452 CALL rotint(sepj, sepi, irij, w, anag=anag, se_int_control=se_int_control, &
539 CALL drotint(sepi, sepj, rij, dw, delta, anag=anag, se_int_control=se_int_control, &
543 CALL drotint(sepj, sepi, irij, dw, delta, anag=anag, se_int_control=se_int_control, &
630 CALL rotint(sepi, sepj, rij, w, anag=anag, se_int_control=se_int_control, &
634 CALL rotint(sepj, sepi, irij, w, anag=anag, se_int_control=se_int_control, &
[all …]
H A Dse_fock_matrix_exchange.F111 TYPE(se_int_control_type) :: se_int_control local
138 CALL setup_se_int_control_type(se_int_control, shortrange=.FALSE., &
216 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
220 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
224 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
233 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
237 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
241 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
H A Dsemi_empirical_int_gks.F70 IF (se_int_control%do_ewald_gks) THEN
120 IF (se_int_control%do_ewald_gks) THEN
171 IF (se_int_control%do_ewald_gks) THEN
221 IF (se_int_control%do_ewald_gks) THEN
274 shortrange = se_int_control%shortrange
379 shortrange = se_int_control%shortrange
510 IF (se_int_control%shortrange) THEN
593 alpha = se_int_control%ewald_gks%alpha
595 dg => se_int_control%ewald_gks%dg
814 dg => se_int_control%ewald_gks%dg
[all …]
H A Dqmmm_se_forces.F103 TYPE(se_int_control_type) :: se_int_control local
132 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
178 se_int_control, &
198 se_int_control, &
260 … se_int_control, anag, delta, qmmm_spherical_cutoff, particles_qm) argument
273 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
311 se_int_control=se_int_control, anag=anag, delta=delta, &
314 se_int_control=se_int_control, anag=anag, delta=delta, &
H A Dqmmm_se_energy.F114 TYPE(se_int_control_type) :: se_int_control local
157 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
206 se_int_control, &
224 se_int_control, &
275 … mm_cell, IndQM, enuclear, itype, se_taper, se_int_control, anag, & argument
289 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
326 se_int_control=se_int_control, se_taper=se_taper)
328 se_int_control=se_int_control, se_taper=se_taper)
H A Dsemi_empirical_int_utils.F77 se_int_control%integral_screening, se_int_control%shortrange, &
78 se_int_control%pc_coulomb_int, se_int_control%max_multipole, &
84 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
132 se_int_control%pc_coulomb_int, se_int_control%max_multipole, &
152 se_int_control%integral_screening, se_int_control%shortrange, &
153 se_int_control%pc_coulomb_int, se_int_control%max_multipole, &
160 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
977 se_int_control%integral_screening, se_int_control%shortrange, &
978 se_int_control%pc_coulomb_int, se_int_control%max_multipole, &
984 IF (se_int_control%shortrange .AND. se_int_control%do_ewald_r3) THEN
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsemi_empirical_integrals.F103 CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
195 CALL rotint_gks(sepi, sepj, rij, w, se_int_control=se_int_control)
266 se_int_control=se_int_control)
354 se_int_control=se_int_control)
369 se_int_control=se_int_control)
373 se_int_control=se_int_control, se_taper=se_taper)
376 se_int_control=se_int_control, se_taper=se_taper)
488 CALL drotint_gks(sepi, sepj, rij, dw=dw, se_int_control=se_int_control)
530 se_int_control=se_int_control)
534 se_int_control=se_int_control, se_taper=se_taper)
[all …]
H A Dsemi_empirical_int_num.F109 CALL terep_num(sepi, sepj, rij, rep, se_taper=se_taper, se_int_control=se_int_control)
240 IF (se_int_control%integral_screening == do_se_IS_kdso_d) THEN
431 se_int_control=se_int_control)
534 se_int_control=se_int_control_off)
536 IF (se_int_control%shortrange) THEN
538 se_int_control=se_int_control)
706 se_int_control=se_int_control_off)
708 IF (se_int_control%shortrange .OR. se_int_control%pc_coulomb_int) THEN
710 se_int_control=se_int_control)
767 se_int_control=se_int_control, se_int_screen=se_int_screen)
[all …]
H A Dsemi_empirical_int_debug.F166 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
209 CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper, se_int_control=se_int_control)
263 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
315 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
415 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
461 se_int_control=se_int_control, se_taper=se_taper)
523 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
583 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
657 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
686 …CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta, se_int_control=se_int_control, se_taper=se_ta…
[all …]
H A Dse_core_core.F108 TYPE(se_int_control_type) :: se_int_control local
129 CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
145 CALL ewald_env_get(ewald_env, alpha=se_int_control%ewald_gks%alpha)
146 CALL ewald_pw_get(ewald_pw, pw_big_pool=se_int_control%ewald_gks%pw_pool, &
147 dg=se_int_control%ewald_gks%dg)
191 se_int_control=se_int_control, se_taper=se_taper)
194 IF (se_int_control%do_ewald_r3) THEN
208 anag=anag, se_int_control=se_int_control, se_taper=se_taper)
211 IF (se_int_control%do_ewald_r3) THEN
234 IF (se_int_control%do_ewald_gks) THEN
[all …]
H A Dsemi_empirical_int_debug.h34 SUBROUTINE check_dssss_nucint_ana (sepi,sepj,r,dssss,itype,se_int_control,&
45 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
59 SUBROUTINE check_dcore_nucint_ana (sepi,sepj,r,dcore,itype,se_int_control,&
70 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
94 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
112 SUBROUTINE check_dcorecore_ana(sepi, sepj, rijv, itype,se_int_control,&
125 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
150 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
176 TYPE(se_int_control_type), INTENT(IN) :: se_int_control
191 SUBROUTINE check_rotint_ana(sepi,sepj,rijv,w,dw,se_int_control,se_taper)
[all …]
H A Dse_fock_matrix_coulomb.F319 … se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
352 … se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
414 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
418 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
421 … ecore=ecores, itype=itype, anag=anag, se_int_control=se_int_control, &
431 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
435 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
438 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
1053 se_int_control=se_int_control, se_taper=se_taper)
1098 anag=anag, se_int_control=se_int_control, se_taper=se_taper)
[all …]
H A Dsemi_empirical_int_ana.F139 se_int_control=se_int_control, lgrad=lgrad)
382 se_taper=se_taper, se_int_control=se_int_control, lgrad=l_denuc)
688 IF (se_int_control%shortrange .OR. se_int_control%pc_coulomb_int) THEN
690 se_taper=se_taper, se_int_control=se_int_control, lgrad=l_denuc)
928 CALL nucint_sp_num(sepi, sepj, rij, ssss=ssss, itype=itype, se_int_control=se_int_control, &
1014 se_int_control=se_int_control, se_int_screen=se_int_screen)
1019 se_int_control=se_int_control, se_int_screen=se_int_screen)
1025 se_int_control=se_int_control, se_int_screen=se_int_screen)
1030 se_int_control=se_int_control, se_int_screen=se_int_screen)
1611 CALL terep_sp_num(sepi, sepj, rij, rep, se_int_control=se_int_control, &
[all …]
H A Dse_fock_matrix_integrals.F86 se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
166 se_int_control=se_int_control, se_taper=se_taper, delta=delta)
314 se_int_control=se_int_control, se_taper=se_taper, store_int_env=store_int_env)
372 CALL rotint(sep, sep, rij, w, anag=anag, se_int_control=se_int_control, &
448 CALL rotint(sepi, sepj, rij, w, anag=anag, se_int_control=se_int_control, &
452 CALL rotint(sepj, sepi, irij, w, anag=anag, se_int_control=se_int_control, &
539 CALL drotint(sepi, sepj, rij, dw, delta, anag=anag, se_int_control=se_int_control, &
543 CALL drotint(sepj, sepi, irij, dw, delta, anag=anag, se_int_control=se_int_control, &
630 CALL rotint(sepi, sepj, rij, w, anag=anag, se_int_control=se_int_control, &
634 CALL rotint(sepj, sepi, irij, w, anag=anag, se_int_control=se_int_control, &
[all …]
H A Dse_fock_matrix_exchange.F111 TYPE(se_int_control_type) :: se_int_control local
138 CALL setup_se_int_control_type(se_int_control, shortrange=.FALSE., &
216 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
220 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
224 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
233 … factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
237 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
241 … factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
H A Dsemi_empirical_int_gks.F70 IF (se_int_control%do_ewald_gks) THEN
120 IF (se_int_control%do_ewald_gks) THEN
171 IF (se_int_control%do_ewald_gks) THEN
221 IF (se_int_control%do_ewald_gks) THEN
274 shortrange = se_int_control%shortrange
379 shortrange = se_int_control%shortrange
510 IF (se_int_control%shortrange) THEN
593 alpha = se_int_control%ewald_gks%alpha
595 dg => se_int_control%ewald_gks%dg
814 dg => se_int_control%ewald_gks%dg
[all …]
H A Dqmmm_se_forces.F103 TYPE(se_int_control_type) :: se_int_control local
132 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
178 se_int_control, &
198 se_int_control, &
260 … se_int_control, anag, delta, qmmm_spherical_cutoff, particles_qm) argument
273 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
311 se_int_control=se_int_control, anag=anag, delta=delta, &
314 se_int_control=se_int_control, anag=anag, delta=delta, &
H A Dqmmm_se_energy.F114 TYPE(se_int_control_type) :: se_int_control local
157 se_int_control, shortrange=.FALSE., do_ewald_r3=.FALSE., &
206 se_int_control, &
224 se_int_control, &
275 … mm_cell, IndQM, enuclear, itype, se_taper, se_int_control, anag, & argument
289 TYPE(se_int_control_type), INTENT(IN) :: se_int_control local
326 se_int_control=se_int_control, se_taper=se_taper)
328 se_int_control=se_int_control, se_taper=se_taper)

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