| /dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc48/gcc-4.8.5/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc10-devel/gcc-10-20211008/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc9/gcc-9.4.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/devel/mingw32-gcc/gcc-4.8.1/gcc/testsuite/gfortran.fortran-torture/execute/ |
| H A D | pr32604.f90 | 20 SUBROUTINE restraint_functional(mulliken_restraint_control,charges, & argument
23 INTENT(IN) :: mulliken_restraint_control local
33 DO I=1,mulliken_restraint_control%natoms
34 order_p=order_p+charges(mulliken_restraint_control%atoms(I),1) &
35 -charges(mulliken_restraint_control%atoms(I),2)
41 DO I=1,mulliken_restraint_control%natoms
42 charges_deriv(mulliken_restraint_control%atoms(I),1)= dum
43 charges_deriv(mulliken_restraint_control%atoms(I),2)= -dum
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | cp_control_types.F | 587 ALLOCATE (mulliken_restraint_control)
589 mulliken_restraint_control%ref_count = 1
590 mulliken_restraint_control%strength = 0.1_dp
591 mulliken_restraint_control%target = 1.0_dp
592 mulliken_restraint_control%natoms = 0
593 NULLIFY (mulliken_restraint_control%atoms)
610 mulliken_restraint_control%ref_count = mulliken_restraint_control%ref_count - 1
614 mulliken_restraint_control%ref_count = 0
617 mulliken_restraint_control%natoms = 0
618 DEALLOCATE (mulliken_restraint_control)
[all …]
|
| H A D | mulliken.F | 69 SUBROUTINE mulliken_restraint(mulliken_restraint_control, para_env, & argument
71 TYPE(mulliken_restraint_type), INTENT(IN) :: mulliken_restraint_control local
102 CALL restraint_functional(mulliken_restraint_control, &
179 SUBROUTINE restraint_functional(mulliken_restraint_control, charges, & argument
191 DO I = 1, mulliken_restraint_control%natoms
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)
199 DO I = 1, mulliken_restraint_control%natoms
200 charges_deriv(mulliken_restraint_control%atoms(I), 1) = dum
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | cp_control_types.F | 559 ALLOCATE (mulliken_restraint_control)
561 mulliken_restraint_control%ref_count = 1
562 mulliken_restraint_control%strength = 0.1_dp
563 mulliken_restraint_control%target = 1.0_dp
564 mulliken_restraint_control%natoms = 0
565 NULLIFY (mulliken_restraint_control%atoms)
582 mulliken_restraint_control%ref_count = mulliken_restraint_control%ref_count - 1
586 mulliken_restraint_control%ref_count = 0
589 mulliken_restraint_control%natoms = 0
590 DEALLOCATE (mulliken_restraint_control)
[all …]
|
| H A D | mulliken.F | 69 SUBROUTINE mulliken_restraint(mulliken_restraint_control, para_env, & argument
71 TYPE(mulliken_restraint_type), INTENT(IN) :: mulliken_restraint_control local
102 CALL restraint_functional(mulliken_restraint_control, &
179 SUBROUTINE restraint_functional(mulliken_restraint_control, charges, & argument
191 DO I = 1, mulliken_restraint_control%natoms
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)
199 DO I = 1, mulliken_restraint_control%natoms
200 charges_deriv(mulliken_restraint_control%atoms(I), 1) = dum
[all …]
|