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ATOMS_FROM {INTEGER} {INTEGER} .. | |
Specify indexes of atoms/points building the coordination variable. | |
This required keyword can be repeated and it expects a list of integers. | |
Alias names for this keyword: POINTS_FROM |
ATOMS_TO {INTEGER} {INTEGER} .. | |
Specify indexes of atoms/points building the coordination variable. | |
This required keyword can be repeated and it expects a list of integers. | |
Alias names for this keyword: POINTS_TO |
ATOMS_TO_B {INTEGER} {INTEGER} .. | |
For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points. | |
This required keyword can be repeated and it expects a list of integers. | |
Alias names for this keyword: POINTS_TO_B |
KINDS_FROM {CHAR} {CHAR} .. | |
Specify alternatively kinds of atoms building the coordination variable. | |
This optional keyword can be repeated and it expects a list of words. |
KINDS_TO {CHAR} {CHAR} .. | |
Specify alternatively kinds of atoms building the coordination variable. | |
This optional keyword can be repeated and it expects a list of words. |
KINDS_TO_B {CHAR} {CHAR} .. | |
For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable. | |
This optional keyword can be repeated and it expects a list of words. |
ND {INTEGER} | |
Sets the value of the denominator of the exponential factorin the coordination FUNCTION. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 12 | |
Alias names for this keyword: EXPON_DENOMINATOR |
ND_B {INTEGER} | |
For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 12 | |
Alias names for this keyword: EXPON_DENOMINATOR_B |
NN {INTEGER} | |
Sets the value of the numerator of the exponential factorin the coordination FUNCTION. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 6 | |
Alias names for this keyword: EXPON_NUMERATOR |
NN_B {INTEGER} | |
For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 6 | |
Alias names for this keyword: EXPON_NUMERATOR_B |
R0 {REAL} | |
Specify the R0 parameter in the coordination function. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 3.00000000E+00 | |
Default unit: [bohr] | |
Alias names for this keyword: R_0 |
R0_B {REAL} | |
For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 3.00000000E+00 | |
Default unit: [bohr] | |
Alias names for this keyword: R_0_B |
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