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/dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc48/gcc-4.8.5/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc10-devel/gcc-10-20211008/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc9/gcc-9.4.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/testsuite/gfortran.fortran-torture/execute/
H A Dpr32604.f9021 charges_deriv,energy,order_p) argument
25 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
31 order_p=0.0_dp
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
53 REAL(KIND=dp) :: energy,order_p variable
58 CALL restraint_functional(mulliken,charges,charges_deriv,energy,order_p)
59 write(6,*) order_p
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmulliken.F70 s_matrix, p_matrix, energy, order_p, ks_matrix, w_matrix) argument
75 REAL(KIND=dp), OPTIONAL :: energy, order_p local
105 IF (PRESENT(order_p)) THEN
106 order_p = my_order_p
180 charges_deriv, energy, order_p) argument
183 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
189 order_p = 0.0_dp
192 order_p = order_p + charges(mulliken_restraint_control%atoms(I), 1) &
196 energy = mulliken_restraint_control%strength*(order_p - mulliken_restraint_control%target)**2
198 dum = 2*mulliken_restraint_control%strength*(order_p - mulliken_restraint_control%target)
H A Dcp_ddapc_forces.F345 REAL(KIND=dp) :: dE, order_p local
349 order_p = 0.0_dp
352 order_p = order_p + ddapc_restraint_control%coeff(I)*SUM(charges(ind + 1:ind + n_gauss))
354 ddapc_restraint_control%ddapc_order_p = order_p
359 … energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)**2.0_dp
362 dE = 2.0_dp*ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)
368 energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmulliken.F70 s_matrix, p_matrix, energy, order_p, ks_matrix, w_matrix) argument
75 REAL(KIND=dp), OPTIONAL :: energy, order_p local
105 IF (PRESENT(order_p)) THEN
106 order_p = my_order_p
180 charges_deriv, energy, order_p) argument
183 REAL(KIND=dp), INTENT(OUT) :: energy, order_p local
189 order_p = 0.0_dp
192 order_p = order_p + charges(mulliken_restraint_control%atoms(I), 1) &
196 energy = mulliken_restraint_control%strength*(order_p - mulliken_restraint_control%target)**2
198 dum = 2*mulliken_restraint_control%strength*(order_p - mulliken_restraint_control%target)
H A Dcp_ddapc_forces.F345 REAL(KIND=dp) :: dE, order_p local
349 order_p = 0.0_dp
352 order_p = order_p + ddapc_restraint_control%coeff(I)*SUM(charges(ind + 1:ind + n_gauss))
354 ddapc_restraint_control%ddapc_order_p = order_p
359 … energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)**2.0_dp
362 dE = 2.0_dp*ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)
368 energy_res = ddapc_restraint_control%strength*(order_p - ddapc_restraint_control%target)

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