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Searched defs:calculate_forces (Results 1 – 25 of 146) sorted by relevance

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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc10-devel/gcc-10-20211008/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/lang/gcc9/gcc-9.4.0/gcc/testsuite/gfortran.dg/graphite/
H A Dpr68715.f904 SUBROUTINE se_core_core_interaction(calculate_forces) argument
6 LOGICAL, INTENT(in) :: calculate_forces local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dse_fock_matrix_dbg.F40 calculate_forces, store_int_env) argument
46 LOGICAL, INTENT(IN) :: calculate_forces local
H A Dcp_ddapc.F84 v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy) argument
91 LOGICAL, INTENT(in) :: calculate_forces local
229 calculate_forces, Itype_of_density) argument
234 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
364 v_spin_ddapc_rest_g, ddapc_restraint_control, calculate_forces) argument
369 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
469 v_hartree_gspace, calculate_forces, Itype_of_density) argument
474 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
H A Dqs_ks_apply_restraints.F60 SUBROUTINE qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control) argument
63 LOGICAL, INTENT(in) :: calculate_forces local
192 energy, calculate_forces, just_energy) argument
198 LOGICAL, INTENT(in) :: calculate_forces, just_energy local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dse_fock_matrix_dbg.F40 calculate_forces, store_int_env) argument
46 LOGICAL, INTENT(IN) :: calculate_forces local
H A Dcp_ddapc.F84 v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy) argument
91 LOGICAL, INTENT(in) :: calculate_forces local
229 calculate_forces, Itype_of_density) argument
234 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
364 v_spin_ddapc_rest_g, ddapc_restraint_control, calculate_forces) argument
369 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
469 v_hartree_gspace, calculate_forces, Itype_of_density) argument
474 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces local
H A Dqs_ks_apply_restraints.F60 SUBROUTINE qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control) argument
63 LOGICAL, INTENT(in) :: calculate_forces local
192 energy, calculate_forces, just_energy) argument
198 LOGICAL, INTENT(in) :: calculate_forces, just_energy local
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Dforces.py8 def calculate_forces(wfs, dens, ham, log=None): function

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